ANSYS Chemkin-Pro Input Manual

ANSYS, Inc. Release 2021 R1

Southpointe January 2021
2600 ANSYS Drive
Canonsburg, PA 15317 ANSYS, Inc. and
[email protected] ANSYS Europe,
Ltd. are UL
http://www.ansys.com registered ISO
(T) 724-746-3304 9001: 2015
(F) 724-514-9494 companies.
Copyright and Trademark Information

© 2021 ANSYS, Inc. Unauthorized use, distribution or duplication is prohibited.

ANSYS, ANSYS Workbench, AUTODYN, CFX, FLUENT and any and all ANSYS, Inc. brand, product, service and feature
names, logos and slogans are registered trademarks or trademarks of ANSYS, Inc. or its subsidiaries located in the
United States or other countries. ICEM CFD is a trademark used by ANSYS, Inc. under license. CFX is a trademark
of Sony Corporation in Japan. All other brand, product, service and feature names or trademarks are the property
of their respective owners. FLEXlm and FLEXnet are trademarks of Flexera Software LLC.

Disclaimer Notice

THIS ANSYS SOFTWARE PRODUCT AND PROGRAM DOCUMENTATION INCLUDE TRADE SECRETS AND ARE CONFID-
ENTIAL AND PROPRIETARY PRODUCTS OF ANSYS, INC., ITS SUBSIDIARIES, OR LICENSORS. The software products
and documentation are furnished by ANSYS, Inc., its subsidiaries, or affiliates under a software license agreement
that contains provisions concerning non-disclosure, copying, length and nature of use, compliance with exporting
laws, warranties, disclaimers, limitations of liability, and remedies, and other provisions. The software products
and documentation may be used, disclosed, transferred, or copied only in accordance with the terms and conditions
of that software license agreement.

ANSYS, Inc. and ANSYS Europe, Ltd. are UL registered ISO 9001: 2015 companies.

U.S. Government Rights

For U.S. Government users, except as specifically granted by the ANSYS, Inc. software license agreement, the use,
duplication, or disclosure by the United States Government is subject to restrictions stated in the ANSYS, Inc.
software license agreement and FAR 12.212 (for non-DOD licenses).

Third-Party Software

See the legal information in the product help files for the complete Legal Notice for ANSYS proprietary software
and third-party software. If you are unable to access the Legal Notice, contact ANSYS, Inc.

Published in the U.S.A.

Table of Contents
1. Introduction ............................................................................................................................................ 1
2. Thermodynamic Data ............................................................................................................................. 3
2.1. Thermodynamic Data Format ............................................................................................................ 3
2.2. Default Data Format ......................................................................................................................... 3
2.2.1. Using More than Two Temperature Ranges ............................................................................... 8
2.2.2. Creating Very Large Molecules with Unlimited Number of Elements .......................................... 9
2.2.3. Surface-Coverage Dependent Enthalpy of Surface Species ........................................................ 9
2.2.4. Gas Species Radiation Absorption Coefficients ........................................................................ 10
2.3. Standard State Enthalpies and Entropies at 298 K ............................................................................ 11
2.4. Input in 9-Coefficient Format (NASA9) ............................................................................................. 33
3. Gas-phase Kinetics Input ...................................................................................................................... 35
3.1. Element Data .................................................................................................................................. 35
3.2. Species Data ................................................................................................................................... 37
3.3. Thermodynamic Data ..................................................................................................................... 38
3.4. Real Gas Data .................................................................................................................................. 39
3.5. Transport Data ................................................................................................................................ 40
3.6. Reaction Mechanism Description .................................................................................................... 41
3.6.1. REACTIONS Line Options ........................................................................................................ 41
3.6.2. Reaction Data ........................................................................................................................ 43
3.6.3. Auxiliary Reaction Data .......................................................................................................... 45
3.6.3.1. Problems Having No Reactions ...................................................................................... 60
3.6.4. Error Checks ........................................................................................................................... 60
4. Surface Kinetics Input ........................................................................................................................... 63
4.1. Material Declaration ........................................................................................................................ 63
4.2. Site Data ......................................................................................................................................... 64
4.3. Bulk Data ........................................................................................................................................ 66
4.4. Thermodynamic Data ..................................................................................................................... 67
4.5. Reaction Mechanism Description .................................................................................................... 68
4.5.1. REACTIONS Line Options ........................................................................................................ 68
4.5.2. Reaction Data ........................................................................................................................ 72
4.5.3. Auxiliary Reaction Data .......................................................................................................... 75
4.5.3.1. Summary of Auxiliary Reaction Data .............................................................................. 84
4.5.4. Problems Having No Reactions ............................................................................................... 87
4.5.5. Error Checks ........................................................................................................................... 87
5. Transport Database ............................................................................................................................... 91
5.1. Transport Data Format .................................................................................................................... 91
5.2. Including Transport Data in the Gas-phase Kinetics Input File ........................................................... 92
5.3. Transport Data Included with CHEMKIN ........................................................................................... 92
6. Description and Properties of Particles ................................................................................................ 99
6.1. Description and Properties of the Particle Material ........................................................................... 99
6.1.1. Dispersed Material ................................................................................................................. 99
6.1.2. Particle Composition ............................................................................................................ 100
6.1.3. Particle Class ........................................................................................................................ 101
6.1.4. Mass and Volume of an Individual Particle ............................................................................. 101
6.1.5. Diameter and Surface Area of an Individual Particle ............................................................... 102
7. Using the FITDAT Utility ...................................................................................................................... 103
7.1. Running FITDAT from the User Interface ......................................................................................... 103
7.2. Programming with FITDAT ............................................................................................................. 104
7.3. Keyword Syntax and Rules ............................................................................................................ 105

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. iii
Chemkin-Pro Input Manual

7.4. FITDAT Keywords ........................................................................................................................... 105

7.5. FITDAT Examples ........................................................................................................................... 109
7.5.1. DATA CHEM Input Format ..................................................................................................... 109
7.5.2. POLY CHEM Input Format ..................................................................................................... 109
7.5.3. DATA NIST Input Format ....................................................................................................... 110
7.5.4. POLY SHOM Input Format ..................................................................................................... 111
7.5.5. DATA NASA Input Format ..................................................................................................... 111
7.5.6. POLY NASA Input Format ...................................................................................................... 112
7.5.7. DATA JANAF Input Format .................................................................................................... 113
7.5.8. VIBE Input Format ................................................................................................................. 113
7.5.9. Example FITDAT Outputs ...................................................................................................... 114
8. CHEMKIN Project Input: Keyword Syntax and Rules ........................................................................... 117
9. Reference Guide to Project Input Keywords ....................................................................................... 119
9.1. Closed 0-D Reactor Models ............................................................................................................ 119
9.1.1. Internal Combustion HCCI Engine ......................................................................................... 119
9.1.2. Closed Homogeneous Batch Reactor .................................................................................... 120
9.1.3. Closed Partially Stirred Reactor ............................................................................................. 120
9.1.4. Closed Plasma Reactor ......................................................................................................... 120
9.1.5. Multi-Zone HCCI Engine Simulator ........................................................................................ 121
9.1.6. SI Engine Zonal Simulator ..................................................................................................... 121
9.1.7. Direct Injection Diesel Engine Simulator ............................................................................... 122
9.2. Open 0-D Reactor Models ............................................................................................................. 122
9.2.1. Perfectly Stirred Reactor ....................................................................................................... 122
9.2.2. Plasma Perfectly Stirred Reactor ............................................................................................ 123
9.2.3. Partially Stirred Reactor ........................................................................................................ 123
9.3. Flow Reactor Models ..................................................................................................................... 124
9.3.1. Plug Flow Reactor ................................................................................................................. 124
9.3.2. Plasma Plug Flow Reactor ..................................................................................................... 124
9.3.3. Planar Shear Flow ................................................................................................................. 125
9.3.4. Cylindrical Shear Flow .......................................................................................................... 125
9.3.5. Honeycomb Monolith Reactor .............................................................................................. 126
9.4. Flame Simulators .......................................................................................................................... 126
9.4.1. Premixed Laminar Burner-stabilized Flame Simulator ............................................................ 126
9.4.2. Flame Speed Simulator ......................................................................................................... 127
9.4.3. Opposed-flow Flame Simulator ............................................................................................. 127
9.4.4. Premixed Laminar Burner-stabilized Stagnation Flow Flame Simulator .................................. 128
9.4.5. Flame-Extinction Simulator ................................................................................................... 128
9.4.6. Diffusion Flamelet Generator ................................................................................................ 128
9.5. CVD Reactors ................................................................................................................................ 129
9.5.1. Stagnation Flow CVD Reactor ............................................................................................... 129
9.5.2. Rotating Disk CVD Reactor .................................................................................................... 129
9.6. Shock Tube Reactors ..................................................................................................................... 130
9.6.1. Normal Incident Shock ......................................................................................................... 130
9.6.2. Normal Reflected Shock ....................................................................................................... 130
9.7. Miscellaneous Reactor Models ...................................................................................................... 130
9.7.1. Gas Mixer ............................................................................................................................. 130
9.7.2. Equilibrium .......................................................................................................................... 131
9.7.3. Mechanism Analyzer ............................................................................................................ 131
10. Alphabetical Listing of Project Input Keywords ............................................................................... 133
10.1. Alphabetical Listing of Keywords [A-E] ......................................................................................... 133
10.2. Alphabetical Listing of Keywords [F-O] ......................................................................................... 196

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
iv of ANSYS, Inc. and its subsidiaries and affiliates.
 Chemkin-Pro Input Manual

10.3. Alphabetical Listing of Keywords [P-S] ......................................................................................... 255

10.4. Alphabetical Listing of Keywords [T-Z] ......................................................................................... 315
Bibliography ............................................................................................................................................. 369

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. v
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
vi of ANSYS, Inc. and its subsidiaries and affiliates.
List of Figures
2.1. Excerpts from the therm.dat Thermodynamic Database File ..................................................................... 4
2.2. Examples of Thermodynamic Data .......................................................................................................... 7
2.3. Examples of Very Large Molecules ........................................................................................................... 9
2.4. HFCOV Thermodynamic Auxiliary Keyword Example ................................................................................ 9
3.1. Examples of Species Data ...................................................................................................................... 36
3.2. Examples of Species Data ...................................................................................................................... 37
3.3. Example of Real Gas data input ............................................................................................................. 40
3.4. Examples of Reaction Data .................................................................................................................... 44
3.5. Examples of Auxiliary Reaction Data ...................................................................................................... 59
4.1. Examples of Material Declarations ......................................................................................................... 64
4.2. Examples of Site Data ............................................................................................................................ 65
4.3. Examples of Bulk Data ........................................................................................................................... 67
4.4. Examples of Reaction Data .................................................................................................................... 73
4.5. Examples of Auxiliary Reaction Data ...................................................................................................... 84
6.1. Example of Dispersed Material Declaration ............................................................................................ 99
6.2. Example of Two Material Blocks ........................................................................................................... 100
6.3. Dispersed Graphite Material Declaration With Chemical Composition .................................................. 100
6.4. Dispersed Silicon Dioxide Material Declaration With Chemical Composition ......................................... 101
6.5. Nucleation Reaction Creating Particle Nuclei of Class 32 ....................................................................... 101
7.1. Utilities—‘Fitdat’ Polynomial Equation Fitter ........................................................................................ 104
7.2. DATA CHEM Input File ......................................................................................................................... 109
7.3. POLY CHEM Input File .......................................................................................................................... 110
7.4. DATA NIST Input File ............................................................................................................................ 110
7.5. POLY SHOM Input File ......................................................................................................................... 111
7.6. DATA NASA Input File .......................................................................................................................... 112
7.7. POLY NASA Input File .......................................................................................................................... 112
7.8. Format details for POLY NASA Input Files ............................................................................................. 112
7.9. DATA JANAF Input File ........................................................................................................................ 113
7.10. VIBE Input File ................................................................................................................................... 114
7.11. Example fitdat.out file ........................................................................................................................ 114
7.12. Example fitdat.out file with more than two temperature ranges .......................................................... 115

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. vii
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
viii of ANSYS, Inc. and its subsidiaries and affiliates.
List of Tables
2.1. Summary of the Rules for Thermodynamic Data ...................................................................................... 4
2.2. Fortran Format Descriptions from Table 2.1: Summary of the Rules for Thermodynamic Data ................... 6
2.3. Alternative Format for Specifying More than Two Temperature Ranges .................................................... 8
2.4. Standard State Enthalpies and Entropies at 298 K .................................................................................. 11
3.1. Summary of the Rules for Element Data ................................................................................................ 36
3.2. Summary of the Rules for Species Data ................................................................................................. 38
3.3. Cubic equation of state models available in Chemkin-Pro ...................................................................... 39
3.4. Alphabetical Listing of REACTIONS-line Options for Gas-phase Kinetics Data .......................................... 41
3.5. Reaction Data Criteria ........................................................................................................................... 43
3.6. Summary of the Rules for Reaction Data ................................................................................................ 45
3.7. Alphabetical Listing of Gas-phase Reaction Auxiliary Keywords .............................................................. 45
3.8. Summary of the Rules for Auxiliary Reaction Data .................................................................................. 60
3.9. Error Checks ......................................................................................................................................... 61
4.1. Summary of the Rules for Site Data ........................................................................................................ 65
4.2. Summary of the Rules for Bulk Data ....................................................................................................... 66
4.3. Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data ............................................. 68
4.4. Surface Reaction Data Criteria ............................................................................................................... 73
4.5. Summary of the Rules for Reaction Data ................................................................................................ 74
4.6. Alphabetical Listing of Surface Reaction Auxiliary Keywords .................................................................. 75
4.7. Summary of the Rules for Auxiliary Reaction Data .................................................................................. 85
4.8. Error Checks ......................................................................................................................................... 87
5.1. Species in Transport Database .............................................................................................................. 92
7.1. Summary of Rules for Keywords .......................................................................................................... 105
7.2. FITDAT Keywords ................................................................................................................................. 105
8.1. Summary of the Rules for Keywords .................................................................................................... 117
10.1. Alphabetical Listing of Keywords [A-E] ............................................................................................... 133
10.2. Alphabetical Listing of Keywords [F-O] ............................................................................................... 196
10.3. Alphabetical Listing of Keywords [P-S] ............................................................................................... 255
10.4. Alphabetical Listing of Keywords [T-Z] ............................................................................................... 315

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. ix
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
x of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 1: Introduction
The Chemkin-Pro Input Manual (p. 1) is designed to serve as a reference to ANSYS Chemkin-Pro users
who require more information about the input parameters needed in defining a chemically reacting
flow simulation. In particular, information about syntax and format of chemical reaction mechanism
input files, thermodynamic data, and transport-property data are described in detail. In addition, detailed
information about all of the input parameters associated with reactor models, including default values
and usage guidelines, are included in the Keywords section.

The ANSYS Chemkin-Pro Interface guides users through problem setup and execution, as well as quick
analysis with the Chemkin-Pro Visualizer. The operation of the Chemkin-Pro Interface and Post-Processing
are described in detail in Chemkin-Pro Getting Started Guide. In some cases, however, users may wish
to work from the command line instead of the User Interface and manually assemble Reactor Model
input files. For this purpose, the Chemkin-Pro Input Manual (p. 1) describes the necessary syntax and
usage of the reactor-input Keywords, as well as a quick reference of what keywords are available for
each Reactor Model.

For background information on the equations and theory behind the input parameters, the Chemkin-
Pro Theory Manual provides further reading. In many cases, equations in the Chemkin-Pro Theory
Manual are references in the discussions of reactor parameter input Keywords.

In Thermodynamic Data (p. 3) through Transport Database (p. 91), the syntax and format required for
thermodynamic, gas-phase kinetics, surface kinetics, and transport-property input data are described.
Description and Properties of Particles (p. 99) has the description of fundamental particle properties
for Particle Tracking. CHEMKIN Project Input: Keyword Syntax and Rules (p. 117) provides an overview
of the syntax and rules for Keyword input, which make up the Reactor Model input files. Reactor Model
input files are ordinarily created by the User Interface but can also be manually assembled for command-
line usage. Reference Guide to Project Input Keywords (p. 119) provides a Quick Reference of the Keywords,
organized by Reactor Model and other concepts, while Alphabetical Listing of Project Input
Keywords (p. 133) contains alphabetical listings of keywords.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 1
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
2 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 2: Thermodynamic Data
Any chemical species that appears in a problem must have thermodynamic data associated with it. The
format required for these data is described in this chapter. Also Standard State Enthalpies and Entropies
at 298 K (p. 11) includes a discussion and listing of the standard-state enthalpies and entropies for the
data contained in the therm.dat database file, which is included with every ANSYS Chemkin-Pro install-
ation.

Thermodynamic data may be extracted from a database file (for example, therm.dat) and/or read from
the Gas-phase Kinetics or Surface Kinetics input file. If all of the thermodynamic data are to be extracted
from a database file, then no thermodynamic data input in the Gas-phase Kinetics or Surface Kinetics
input file is required. However, if you want to override information in the database or to provide data
on species not in the database, then thermodynamic data are needed in the Gas-phase Kinetics or
Surface Kinetics input file. In any case, the format for the information is the same.

2.1. Thermodynamic Data Format

ANSYS Chemkin-Pro expects the thermodynamic data to be provided in a specific format. In addition
to the fourteen polynomial fitting coefficients (described in Standard-state Thermodynamic Properties
in the Chemkin-Pro Theory Manual ), the database also contains the species' name, its elemental com-
position, its electronic charge, and an indication of its phase (gas, liquid or solid). The data for each
species requires four formatted lines of length 80 characters. Figure 2.1: Excerpts from the therm.dat
Thermodynamic Database File (p. 4) is a sample of the lines required for a species and
Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) provides a detailed specification of
the format required for entry of thermodynamics data. The first two lines in Figure 2.1: Excerpts from
the therm.dat Thermodynamic Database File (p. 4) are required at the top of a thermodynamic database
file; the first line specifies that the following is a set of thermodynamic data, while the second line
provides the three temperatures used in the fitting process (a low temperature, break temperature, and
high temperature). You must also adhere to these specifications when placing thermodynamic data
within the Gas-phase Kinetics or Surface Kinetics input file.

ANSYS Chemkin-Pro allows two salient formats based on the number of coefficients used in fitting the
data: 7-coefficient and 9-coefficient. In the ANSYS Chemkin-Pro documentation, the latter is referred to
as the NASA9 format, acknowledging its origin. In this chapter, details of the 7-coefficient format are
presented first, while the specifics of NASA9 usage in ANSYS Chemkin-Pro are described in Input in 9-
Coefficient Format (NASA9) (p. 33).

2.2. Default Data Format

The default format for thermodynamic data (see Table 2.1: Summary of the Rules for Thermodynamic
Data (p. 4) and Table 2.2: Fortran Format Descriptions from Table 2.1: Summary of the Rules for Ther-
modynamic Data (p. 6) ) is a minor modification of that used by Gordon and McBride[1] (p. 369) for
the Thermodynamic Database in the NASA Chemical Equilibrium code. However, ANSYS Chemkin-Pro
allows a different midpoint temperature for the fits to the properties of each chemical species. Chemkin-

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 3
Thermodynamic Data

Pro also allows a species to be composed of a maximum of nine elements, not four, on Line 3. Additional
extensions allowed by Chemkin-Pro for multiple temperature ranges and for very large molecular clusters
are described in Using More than Two Temperature Ranges (p. 8) and Creating Very Large Molecules
with Unlimited Number of Elements (p. 9) , respectively. Despite these extensions, however, Chemkin-
Pro can use the NASA database directly without any modification. The format conventions are summarized
in Table 2.2: Fortran Format Descriptions from Table 2.1: Summary of the Rules for Thermodynamic Data
(p. 6) .

As indicated in Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) , the pertinent inform-
ation includes the species name, the elemental composition of the species, and the temperature ranges
over which the polynomial fits to thermodynamic data are valid. The fits to , , and
consist of seven coefficients for each of two temperature ranges, see Equation 2.18 , Equation 2.22 and
Equation 2.28 of the Chemkin-Pro Theory Manual . Further information about the fitting procedure can
be found in the Chemkin-Pro Theory Manual as well as Using the FITDAT Utility (p. 103) .

Note:

Some uses enhance the Thermodynamic Data block with additional data, such as tags
for liquid fuel properties, SMILES, etc. These property tags are described in Format for
Property Tagging in the Chemkin-Pro Reaction Workbench User's Manual . The supple-
mental data are used by several ANSYS Chemkin-Pro features, including the Reaction
Path Analyzer (see the Chemkin-Pro Visualization Manual ) and the Surrogate Blend
Optimizer (see the Chemkin-Pro Reaction Workbench User's Manual ).

Figure 2.1: Excerpts from the therm.dat Thermodynamic Database File

THERMO
300.000 1000.000 5000.000
(CH2O)3 70590C 3H 6O 3 G 0300.00 4000.00 1500.00 1
0.01913678E+03 0.08578044E-01-0.08882060E-05-0.03574819E-08 0.06605142E-12 2
-0.06560876E+06-0.08432507E+03-0.04662286E+02 0.06091547E+00-0.04710536E-03 3
0.01968843E-06-0.03563271E-10-0.05665403E+06 0.04525264E+03 4
AL 62987AL 1 G 0300.00 5000.00 0600.00 1
0.02559589E+02-0.10632239E-03 0.07202828E-06-0.02121105E-09 0.02289429E-13 2
0.03890214E+06 0.05234522E+02 0.02736825E+02-0.05912374E-02-0.04033937E-05 3
0.02322343E-07-0.01705599E-10 0.03886794E+06 0.04363879E+02 4
END

Table 2.1: Summary of the Rules for Thermodynamic Data

Line Contents Formata Note Column

# in
following
table
b

1 THERMO (or THERMO ALL)c Free c Any

2 Temperature ranges for 2 sets of coefficients: 3F10.0 d 1 to
d 30
lowest T, common T, and highest T
3 Species name (must start in Column 1) 16A1 e 1 to
16

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
4 of ANSYS, Inc. and its subsidiaries and affiliates.
 Default Data Format

Line Contents Formata Note Column

# in
following
table
b

Date (not used) 6A1 f 19

to
24
Atomic symbols and formula 4(2A1, g 25
I3) to
44
Phase of species (S, L, or G for solid, liquid, or A1 h 45
gas)
Low temperature E10.0 i 46
to
55
High temperature E10.0 i 56
to
65
Common temperature (if needed, else blank) E8.0 j 66
to
73
Atomic symbols and formula (if needed, else 2A1, k 74
blank) I3 to
78
The integer 1. This is a mandatory element and I1 l 80
must appear in column 80.
Atomic symbols and formula (if needed, else 4(2A1, g 81
blank), or & to indicate continuation to next line I3) to
(See Creating Very Large Molecules with 100
Unlimited Number of Elements (p. 9) for
further information)
4 Coefficients a 1 through a 5 in Equation 2.18 , 5(E15.8) m 1 to
Equation 2.22 and Equation 2.28 of the 75
Chemkin-Pro Theory Manual , for upper
temperature interval
The integer 2 I1 l 80
5 Coefficients a 6, a 7 for upper temperature 5(E15.8) m 1 to
interval, and a 1, a 2, and a 3 for lower 75
temperature interval
The integer 3 I l 80
6 Coefficients a 4, a 5, a 6, a 7 for lower 4(E15.8) n 1 to
temperature interval 60
The integer 4 I1 l 80
.. Repeat lines 3 - 6 for each species

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 5
Thermodynamic Data

Line Contents Formata Note Column

# in
following
table
b

last End (Optional, end of thermodynamic data.) Free c Any

The format string in this column follows the convention of FORTRAN documentation, as detailed in the notes provided in
Table 2.2: Fortran Format Descriptions from Table 2.1: Summary of the Rules for Thermodynamic Data (p. 6) .

See Table 2.2: Fortran Format Descriptions from Table 2.1: Summary of the Rules for Thermodynamic Data (p. 6)

Use only when all thermodynamic data are to be taken from Pre-processor input.

When inserting thermodynamic data directly in the Gas-phase Kinetics and Surface Kinetics input files, Line 2 should only be included
with THERMO ALL option (See Gas-phase Kinetics and Surface Kinetics for more information).

Table 2.2: Fortran Format Descriptions from Table 2.1: Summary of the Rules for Thermodynamic
Data (p. 4)

Note Format Format Description

c FREE The particular input described can be in any column of the
input line.
d 3F10.0 3 Floating-point (real) values are allowed; each is allocated 10
columns.
e 16A1 16 Alpha-numeric characters are allowed in these columns
(some may be blank).
f 6A1 6 Alpha-numeric characters are allowed in these columns
(some may be blank).
g 4(2A1,I3) There can be 4 sets of data; each set is allowed 2
Alpha-numeric columns (an element symbol) followed by 3
columns containing an Integer value (element count).
h A1 1 Alpha-numeric character is allowed.
i E10.0 10 columns are allocated for a real value, and scientific notation
(E format) is allowed.
j E8.0 8 columns are allocated for a real value, and scientific notation
(E format) is allowed.
k 2A1,I3 2 Alpha-numeric columns (an element symbol) followed by 3
columns for an integer value (element count).
l I1 One column is allowed for an integer value.
m 5(E15.8) 5 real values are allowed, with 15 columns allocated for each
value, and scientific notation is allowed to have up to 8 values
after the decimal point.
n 4(E15.8) 4 real values are allowed, with 15 columns allocated for each
value, and scientific notation is allowed to have up to 8 values
after the decimal point.

The first thermodynamic data line must start with the word THERMO (or THER). If the data appears inside
of a Gas-phase Kinetics or Surface Kinetics input file, then the addition entry ALL (that is, the first line

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
6 of ANSYS, Inc. and its subsidiaries and affiliates.
 Default Data Format

reads THERMO ALL) tells the pre-processor that all thermodynamic data for the species associated
with that chemistry input are included in the chemistry input file. This will cause the pre-processor not
to try to open or read a Thermodynamic database file.

If the data are in a thermodynamics database file, or if THERMO ALL precedes within a Gas-phase
Kinetics or Surface Kinetics input file, then the next line must be Line 2 of Table 2.1: Summary of the
Rules for Thermodynamic Data (p. 4) . Otherwise Line 2 is skipped. In any case, the subsequent ther-
modynamic data lines must be in the format of Lines 3 - 6 of Table 2.1: Summary of the Rules for Ther-
modynamic Data (p. 4) . (For the THERMO option within a kinetics input file, the midpoint temperature
is taken from Line 2 information already in the Thermodynamic Database associated with the chemistry
set.)

Figure 2.2: Examples of Thermodynamic Data (p. 7) shows some examples of thermodynamic property
input, as they might occur within a Gas-phase Kinetics input file. In these examples for OH, OH+, and
OH-, it is seen from columns 25 - 34 that the elemental composition of each molecule is one O atom
and one H atom. In addition, columns 35 - 39 indicate that two of the species, OH+, and OH-, are ionic
since they contain -1 and +1 electrons (E), respectively. The G in column 45 indicates that all three
species are gaseous. (This phase information is ignored by Gas-phase Kinetics.) The 1000.00 in columns
66 - 73 for OH indicates that the common temperature between the high- and low-temperature fits is
1000.00 K. If columns 66 - 73 are left blank, as they are for OH+ and OH-, then the common temperature
is that given in columns 11 - 20 in Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) ,
which in this example is in the Thermodynamic Database. An alternative format is shown for OH if more
than two temperature ranges are required. In this case the molecule has a different name, "MyOH ", but
the elemental composition is the same as for OH. The line after the elemental composition contains the
TEMP description of minimum, common, and maximum temperatures, and a set of coefficients for each
temperature range, ordered from highest to lowest.

Figure 2.2: Examples of Thermodynamic Data

THERMO
OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1
0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2
0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3
0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01 4
OH+ 121286O 1H 1E -1 G 0300.00 5000.00 1
0.02719058E+02 0.15085714E-02-0.05029369E-05 0.08261951E-09-0.04947452E-13 2
0.15763414E+06 0.06234536E+02 0.03326978E+02 0.13457859E-02-0.03777167E-04 3
0.04687749E-07-0.01780982E-10 0.15740294E+06 0.02744042E+02 4
OH- 121286O 1H 1E 1 G 0300.00 5000.00 1
0.02846204E+02 0.10418347E-02-0.02416850E-05 0.02483215E-09-0.07775605E-14 2
-0.01807280E+06 0.04422712E+02 0.03390037E+02 0.07922381E-02-0.01943429E-04 3
0.02001769E-07-0.05702087E-11-0.01830493E+06 0.12498923E+01 4
MyOH 0O 1H 1 0 0G 300.000 5000.000 0 1
TEMP 300.000 1000.000 2500.000 5000.000
0.30563941E+01 0.89059362E-03-0.20849917E-06 0.24115927E-10-0.10516720E-14
0.37260112E+04 0.44780081E+01
0.34298433E+01-0.25250392E-03 0.80470663E-06-0.33336490E-09 0.43425671E-13
0.37097800E+04 0.26751302E+01
0.37695923E+01-0.59256858E-03-0.21359336E-06 0.13644331E-08-0.63575666E-12
0.35908836E+04 0.78130486E+00
END

The following is a summary of the possibilities for specifying thermodynamic data:

• Case 1: All thermodynamic data from database file

1. A database file is opened during pre-processing (for example, therm.dat).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 7
Thermodynamic Data

2. No THERMO data required in the Gas-phase or Surface Kinetics input file.

• Case 2: Thermodynamic data from database and input files

1. A database file is opened during pre-processing (for example, therm.dat).

2. Include the following lines in the Gas-phase or Surface Kinetics input file, after the species data:
THERMO
Data in Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4)
format (lines 3 - 6 repeated) for each species not in the database or to override species in database
END

• Case 3: All thermodynamic data from input file

1. No Thermodynamic database file is required.

2. Include the following lines in the Gas-phase or Surface Kinetics input file, after the species data:
THERMO ALL
Data in Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4)

format (lines 3 - 6 repeated) for at least all species named in the species data
END

2.2.1. Using More than Two Temperature Ranges

An alternative input data format allows specification of more than two temperature ranges. Use of
this format provides more flexibility in describing the thermodynamic data for complex functions of
temperature. This alternative approach is summarized in Table 2.3: Alternative Format for Specifying
More than Two Temperature Ranges (p. 8) . The alternative lines used in place of lines 4 - 6 of
Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) . Line 1 specifies all of the temper-
ature values that define the temperature intervals. Lines 2 and Line 3 are then repeated for each
specified temperature interval, in descending order of temperature ranges.

Table 2.3: Alternative Format for Specifying More than Two Temperature Ranges

Alternative lines for more than 2 temperature intervals (in place of Lines 4 - 6 in
Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) ):
Line # Contents Format Column
1 TEMP followed by space-delimited A4, Free 1 to 80
minimum fit temperature, common
temperatures in increasing order, and
maximum fit temperature.
2 Coefficients a 1 - a 5 for a temperature 5(E15.8) 1 to 75
interval
3 Coefficients a 6, a 7 for a temperature 2(E15.8) 1 to 30
interval

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
8 of ANSYS, Inc. and its subsidiaries and affiliates.
 Default Data Format

2.2.2. Creating Very Large Molecules with Unlimited Number of Elements

There are some cases where you may want to define very large molecules that contain many elements
or that may be composed of a very large number of atoms for a particular element. For this purpose,
Chemkin-Pro extends the thermodynamic data format to allow you to provide an unlimited number
of elements and unconstrained composition. Figure 2.3: Examples of Very Large Molecules (p. 9)
shows an example (for illustration purposes only) of using this extended format to describe a molecule
called CLUSTER1 that consists of 2326 carbon atoms, 895 hydrogen atoms, 18 nitrogen atoms, 53
oxygen atoms, and 32 sulfur atoms. The extended format is enabled by putting a & character at the
end of Line 3 (Table 2.1: Summary of the Rules for Thermodynamic Data (p. 4) ), in column 81. Any
number of continuation lines may subsequently be included by adding an ampersand (&) at the end
of a preceding line. The composition information used on these continuation lines is in free format,
which consists of an element symbol, followed by the number of those atoms in the molecule, followed
by another element symbol, and so forth.

Figure 2.3: Examples of Very Large Molecules

CLUSTER1 121086 G 300.000 5000.000 1000.00 1&

C 2326 H 895 N 18 O 53 S 32

2.60208700e+00-1.78708100e-04 9.08704100e-08-1.14993300e-11 3.31084400e-16 2

8.54215400e+04 4.19517700e+00 2.49858500e+00 8.08577700e-05-2.69769700e-07 3

3.04072900e-10-1.10665200e-13 8.54587800e+04 4.75345900e+00 4

2.2.3. Surface-Coverage Dependent Enthalpy of Surface Species

The enthalpy of surface species can be specified to be dependent on surface coverage by entering
a block of data starting with HFCOV within a block of thermodynamics data that is being specified
for surface species. Coverage-dependent coefficients are a subset of the thermodynamic data, and
are specified at the end of the surface thermodynamic data input. The linear coverage-dependent
coefficients are explicitly specified under the HFCOV block, as shown below. The required input for
each line consists of the species (species_name) whose enthalpy is dependent on the second mentioned
species coverage (species_name), and the coverage-dependent coefficient. The coverage-dependent
coefficients must be specified in units of Kelvin.

Species_name j Species_name m c j,m

Figure 2.4: HFCOV Thermodynamic Auxiliary Keyword Example

THERMO
O(S) C 0H 0O 1AG 1S 0300.00 5000.00 1000.00 1
0.02542059E+02-0.02755061E-03-0.03102803E-07 0.04551067E-10-0.04368051E-14 2
0.02923080E+06 0.04920308E+02 0.02946428E+02-0.16381665E+02 0.02421031E-04 3
-0.16028431E-08 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
C2H4(S) C 2H 4O 0AG 1S 0298.00 5998.00 1298.00 1
0.68302018E+01 0.10144574E-01-0.34419787E-05 0.52897660E-09-0.30353490E-13 2
-0.98191467E+04-0.14816284E+02-0.40212793E+00 0.23298220E-01-0.80872187E-05 3
-0.25065598E-08 0.15984527E-11-0.71721868E+04 0.24925868E+02 4
Cl(S) C 0H 0Cl 1AG 1S 0298.00 5998.00 1298.00 1
0.68302018E+01 0.10144574E-01-0.34419787E-05 0.52897660E-09-0.30353490E-13 2
-0.98191467E+04-0.14816284E+02-0.40212793E+00 0.23298220E-01-0.80872187E-05 3
-0.25065598E-08 0.15984527E-11-0.71721868E+04 0.24925868E+02 4

HFCOV ! UNITS ARE KELVIN (ENTHALPY UNITS/GAS CONSTANT)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 9
Thermodynamic Data

O(S) O(S) 17966.784

O(S) C2H4(S) -1811.777

O(S) Cl(S) 1409.160

C2H4(S) Cl(S) -4932.058

END

END

2.2.4. Gas Species Radiation Absorption Coefficients

For a gas species to absorb or emit infrared energy, its molecular structure must allow rotational and
vibrational transitions and change in dipole moment. Accordingly, all monatomic species, such as O
and H, and homonuclear diatomic species, such as O2, H2, and N2, are "transparent" with respect to
thermal radiation transfer. Most species that are actively absorbing and emitting infrared energy in
flames can be neglected in the radiation calculation because they either have very low concentrations
(for example, NO and NO2) or exist in cooler regions of the flow domain (for example, hydrocarbon
fuel species and CH3 OH). The most important radiating species in hydrocarbon flames are CO2 and
H2 O. The next important gas species are CO and CH4, which emit about 1/10 as much infrared energy
as the two dominant species.

The Planck mean absorption coefficients a for CO2, H2 O, CO, and CH4 can be calculated by a narrow-
band absorption coefficient model such as RADCAL.[3] (p. 369) Since narrow-band calculations require
integrating absorption-line intensities over all wavelengths, direct integration of a narrow-band
model into the radiation model would greatly decrease the computational performance. To incorporate
good absorption coefficient data without sacrificing performance, polynomials are fitted to temperature
to represent the absorption coefficient data for individual gas species.[4] (p. 369)

Two types of temperature polynomials are accepted by the radiation model for gas species:

• Polynomial 1:

(2.1)

• Polynomial 2:

(2.2)

The curve-fitting parameters c j are entered as optional-data lines in the thermodynamic data file or
in the thermodynamic data section of the mechanism input file. The absorption coefficient data line
is formatted as

![_ AbsorptionCoefficient=" polynomial_form Tmin Tmax c0 c1 c2 c3 c4 c5 c6 " _]

AbsorptionCoefficient is the tag indicating the data are for species absorption coefficient
calculation.polynomial_form indicates the form of polynomial used to fit the absorption coefficient.
This must have a value of 1.0 or 2.0, corresponding to Equation 2.1 (p. 10) or Equation 2.2 (p. 10) ,
respectively.Tmin is the lower temperature bound in [K] for the fitted curve to be valid.Tmax is the

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
10 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

upper temperature bound in [K] for the fitted curve to be valid. cj are the seven parameters of the
polynomial.

This data line must appear before the thermodynamic data of the associated gas species. Different
gas species can use a different form of polynomial. Each gas species can have as many as two absorp-
tion-coefficient data lines, which allows two sets of parameters of different temperature ranges. If
there are two tag lines for a given gas species, they must be of the same type of polynomial and the
low-temperature line should appear before the high-temperature line. The gas radiation model will
not be activated if no absorption-coefficient data are included in the thermodynamic data file.

For example, the absorption coefficient data of CO are fitted to two type-1 polynomials over temper-
ature ranges of 300—750 K and 750—2500 K, with the coefficients included in the optional-data lines
as follows:

! [_ AbsorptionCoefficients=" 1 300 750 4.8E0 -6.95E-2 2.96E-4 -4.26E-7 2.03E-10 0 0 " _]

! [_ AbsorptionCoefficients=" 1 750 2500 10. -1.2E-2 4.78E-6 -5.87E-10 -2.53E-14 0 0 " _]
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4

2.3. Standard State Enthalpies and Entropies at 298 K

Table 2.4: Standard State Enthalpies and Entropies at 298 K (p. 11) contains the standard state enthalpies
and entropies for 778 species that are in the thermodynamic database file, therm.dat (see Figure 2.1: Ex-
cerpts from the therm.dat Thermodynamic Database File (p. 4) and Table 2.1: Summary of the Rules
for Thermodynamic Data (p. 4) for the data and formats), which is included with all ANSYS Chemkin-
Pro installs. The values in the table were determined by evaluating the polynomial expressions (Equa-
tion 2.3 (p. 11) and Equation 2.4 (p. 11) of the Chemkin-Pro Theory Manual ) at the standard temperature
of 298 K. Note the measured or derived data for and that were used in generating
the coefficients in therm.dat are also included in Table 2.4: Standard State Enthalpies and Entropies at
298 K (p. 11) for comparison.
(2.3)

(2.4)

The units for enthalpies are (kcal)/mole and for entropies cal/(mole ⋅ K). The entries in Table 2.4: Standard
State Enthalpies and Entropies at 298 K (p. 11) correspond to the therm.dat distributed with ANSYS
Chemkin-Pro.

Table 2.4: Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
(CH2O)3 -110.70 -110.71 69.42 69.38
(CH3)2SICH2 12.30 12.37 80.37 82.41
AL 78.80 78.80 39.30 39.30
AL2H6 21.35 21.35 62.75 62.75

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 11
Thermodynamic Data

Species
Data Fit Data Fit
AL2ME6 -61.20 -61.20 131.05 131.06
ALAS 107.33 107.32 60.65 60.65
ALH 62.00 62.00 44.88 44.87
ALH2 41.95 41.95 54.40 54.40
ALH3 18.83 18.83 52.30 52.30
ALME 19.75 19.75 60.68 60.68
ALME2 12.75 12.75 77.40 77.40
ALME3 -20.30 -20.30 83.68 83.68
AR 0.00 0.00 36.98 36.98
AR+ 364.91 364.91 39.75 39.74
AS 75.48 75.48 43.53 43.52
AS2 47.08 47.08 59.83 59.83
AS3 65.35 65.35 77.53 77.53
AS4 37.13 37.13 78.45 78.45
ASALME 70.00 70.00 81.60 81.60
ASALME2 63.25 63.25 91.00 91.00
ASGAET 82.75 82.75 95.20 95.20
ASGAET2 69.55 69.55 109.83 109.83
ASGAME 83.50 83.50 85.75 85.75
ASGAME2 81.25 81.25 91.00 91.00
ASGAMEH 93.75 93.75 84.73 84.73
ASH 61.75 61.75 50.20 50.20
ASH2 42.25 42.25 46.45 46.45
ASH3 16.63 16.63 55.65 55.65
ASME 59.20 59.20 63.80 63.80
ASME2 34.20 34.20 79.50 79.50
ASME3 2.93 2.93 85.78 85.78
B 133.80 133.80 36.65 36.64
B(S) 0.00 0.00 1.41 1.41
BCL 33.80 33.80 50.94 50.94
BCL2 -19.00 -19.00 65.14 65.15
BCL3 -96.31 -96.31 69.33 69.33
BE 78.25 78.25 32.54 32.54
BE(S) 0.00 0.00 2.28 2.28
BE2SIO4(S) -506.03 -506.03 15.34 15.33
BE3B2O6(S) -741.96 -741.96 24.00 23.97

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
12 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
BE3N2(A) -140.60 -140.60 8.16 8.15
BE3N2(L) -116.40 -116.41 9.43 9.41
BEAL2O4(S) -549.90 -549.90 15.84 15.84
BEB2O4 -323.00 -323.00 78.08 78.08
BEBO2 -115.20 -115.20 63.40 63.41
BEBR 28.71 28.71 54.59 54.59
BEBR2 -54.80 -54.80 65.44 65.44
BEBR2(S) -85.00 -85.00 24.00 23.99
BECL 14.50 14.50 51.98 51.98
BECL2 -86.10 -86.10 60.26 60.26
BECL2(A) -117.34 -117.34 19.76 19.75
BECL2(B) -118.60 -118.60 18.12 18.11
BECLF -137.00 -137.00 58.89 58.89
BEF -40.60 -40.60 49.15 49.14
BEF2 -190.25 -190.25 54.36 54.36
BEF2(L) -244.27 -244.28 14.32 14.32
BEH 76.77 76.77 42.24 42.23
BEH+ 276.40 276.40 40.76 40.75
BEH2 30.00 30.00 41.35 41.33
BEH2O2 -161.70 -161.70 55.89 55.91
BEH2O2(A) -215.80 -215.81 12.80 12.78
BEH2O2(B) -216.50 -216.51 12.00 11.98
BEI 40.63 40.63 56.69 56.69
BEI2 -15.30 -15.30 69.65 69.65
BEI2(S) -45.10 -45.11 28.80 28.78
BEN 101.98 101.98 49.87 49.87
BEO(A) -145.40 -145.39 3.29 3.31
BEO(B) -143.80 -143.79 3.97 3.99
BEOH -27.40 -27.40 50.07 50.07
BES(S) -56.00 -56.00 8.85 8.84
BESO4(A) -287.00 -287.01 18.64 18.60
BESO4(B) -286.73 -286.75 18.94 18.91
BESO4(GAM) -282.06 -282.07 24.09 24.06
BN -59.97 -59.97 3.54 3.53
C 171.29 171.29 37.76 37.76
C(S) 0.00 0.00 1.37 1.37

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 13
Thermodynamic Data

Species
Data Fit Data Fit
C+ 432.47 432.02 36.94 36.93
C- 140.61 140.61 36.16 36.16
C2 200.22 200.23 47.63 47.63
C2- 106.00 106.00 46.96 46.96
C2CL3 54.37 54.36 79.93 79.89
C2CL5 7.38 7.39 94.52 94.75
C2CL6 -32.43 -32.44 93.15 93.04
C2F6 -321.20 -321.20 79.37 79.38
C2H 135.00 135.00 51.10 49.55
C2H2 54.19 54.19 48.00 48.01
C2H3 0.00 68.41 0.00 55.32
C2H4 12.54 12.54 52.40 52.37
C2H5 0.00 28.01 0.00 60.13
C2H6 0.00 -20.04 0.00 54.72
C2HCL 51.10 51.10 57.81 57.82
C2HCL5 -35.19 -35.19 91.61 91.51
C2N 133.00 133.00 55.16 55.16
C2N2 73.87 73.87 57.71 57.72
C2O 68.50 68.50 55.68 55.67
C3 196.00 196.00 56.68 56.66
C3H2 129.39 129.60 62.01 64.81
C3H2(S) 141.43 141.43 59.74 59.75
C3H4 47.67 47.63 57.99 57.94
C3H4C 67.99 68.00 57.94 57.95
C3H4P 45.77 45.77 58.89 58.89
C3H6 0.00 4.89 0.00 61.51
C3H8 0.00 -24.82 0.00 64.56
C3O2 -22.38 -22.38 65.96 65.96
C4 232.00 232.00 54.54 54.55
C4H 0.00 155.08 0.00 60.89
C4H10 -32.02 -31.84 70.94 71.79
C4H2 0.00 111.70 0.00 59.77
C4H6 0.00 34.96 0.00 68.16
C4H8 0.00 -0.13 0.00 73.55
C5 234.00 234.01 57.81 57.82
C5H 0.00 185.99 0.00 62.20

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
14 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
C5H12 0.00 -34.98 0.00 83.48
C5H2 0.00 165.23 0.00 63.69
C5H5 63.83 63.84 68.10 68.13
C5H6 0.00 31.99 0.00 64.45
C6H 0.00 213.15 0.00 74.10
C6H10 0.00 -1.00 0.00 74.75
C6H14 0.00 -39.91 0.00 92.87
C6H2 0.00 169.66 0.00 70.92
C6H3 0.00 158.45 0.00 76.30
C6H4 99.66 99.67 68.25 68.26
C6H5 79.42 79.43 69.81 69.82
C6H5(L) 140.58 140.58 83.39 84.26
C6H5O 10.34 10.35 74.86 74.87
C6H5OH -25.13 -25.01 76.96 76.93
C6H6 0.00 19.81 0.00 64.35
C6H7 47.94 47.96 73.07 73.07
C8H 0.00 288.86 0.00 78.39
C8H2 0.00 226.15 0.00 75.94
CA 42.85 42.85 36.99 36.98
CA(A) 0.00 0.00 9.93 9.93
CA(B) 0.12 0.12 10.15 10.15
CA(L) 2.61 2.60 12.11 12.10
CA+ 185.30 185.30 38.37 38.37
CA2 82.66 82.66 61.29 61.29
CABR -11.81 -11.81 60.42 60.41
CABR2 -92.00 -92.00 75.20 75.20
CABR2(S) -163.30 -163.30 31.00 30.99
CACL -25.00 -25.00 57.71 57.71
CACL2 -112.70 -112.70 69.35 69.35
CACL2(S) -190.20 -190.20 25.00 24.99
CAF -65.00 -65.00 54.86 54.86
CAF2 -187.50 -187.50 65.41 65.42
CAH2O2 -145.98 -145.97 68.23 68.25
CAH2O2(S) -235.68 -235.68 19.93 19.93
CAI -1.21 -1.21 62.43 62.42
CAI2 -61.70 -61.70 78.26 78.26

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 15
Thermodynamic Data

Species
Data Fit Data Fit
CAO 10.50 10.50 52.49 52.52
CAO(S) -151.79 -151.79 9.13 9.15
CAOH -46.34 -46.34 56.25 56.26
CAOH+ 88.21 88.21 54.92 54.93
CAS 29.54 29.52 55.56 55.55
CCL 106.10 106.10 52.46 52.45
CCL2 53.02 53.02 63.29 63.28
CCL2CCLO -24.27 -24.27 85.06 84.97
CCL2CCLOH -44.66 -44.69 83.09 82.88
CCL2CH 62.30 62.29 71.95 71.93
CCL2HOO -1.37 -1.33 78.30 79.17
CCL2OHCH2 -22.77 -22.60 79.91 80.63
CCL2OHCHCL -31.69 -31.54 87.57 89.10
CCL3 16.58 16.58 72.20 72.20
CCL3CCLH2 -35.29 -35.28 85.57 85.59
CCL3CCLO -56.49 -56.47 89.99 90.43
CCL3CH2 18.79 18.89 81.61 82.80
CCL3CHCL 11.06 11.09 88.40 89.03
CCL3CHO -45.51 -45.47 83.71 85.04
CCL3OO -0.74 -0.71 83.14 83.46
CCL4 -20.22 -20.22 78.91 78.91
CCLH2OO 1.22 1.27 71.06 71.68
CH 142.00 142.00 43.72 43.71
CH+ 388.80 388.80 41.00 41.00
CH2 92.48 92.48 46.72 46.71
CH2(S) 101.50 101.50 45.10 45.10
CH2CCL 61.43 61.39 64.24 64.15
CH2CCL2 0.75 0.71 68.84 68.76
CH2CCLOH -37.01 -36.94 69.00 69.35
CH2CHCCH 69.14 69.14 66.49 67.33
CH2CHCCH2 74.11 74.14 74.70 75.31
CH2CHCH2 38.70 38.64 64.39 64.73
CH2CHCHCH 86.13 86.09 72.75 73.06
CH2CHCHCH2 28.33 28.29 69.74 70.44
CH2CHCL 4.69 4.67 63.03 62.98
CH2CL 27.08 27.07 59.28 59.28

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
16 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
CH2CL2 -22.83 -22.83 64.57 64.57
CH2CLCCL2 6.02 6.05 82.70 83.32
CH2CLCCLO -58.33 -58.30 77.51 78.10
CH2CLCH2 23.00 23.10 68.36 69.46
CH2CLCH2CL -32.35 -32.33 72.20 72.45
CH2CLCHCL 13.10 13.14 75.92 76.80
CH2CLCHCL2 -35.23 -35.22 80.05 80.12
CH2CLCHO -41.67 -41.66 72.11 74.04
CH2CO 0.00 -12.40 0.00 57.78
CH2F2 -107.71 -107.71 58.94 58.91
CH2HCO 0.00 6.00 0.00 63.99
CH2O -27.70 -27.70 52.26 52.24
CH2OH -4.21 -4.10 58.93 58.87
CH2OHCCL2 -23.26 -23.21 82.18 82.65
CH2OHCHCL -16.90 -16.79 74.35 74.94
CH2SICL 45.68 45.67 69.39 69.33
CH2SICL3 -87.71 -87.71 90.16 91.94
CH2SIH2CL -0.90 -0.87 74.23 75.92
CH2SIHCL2 -44.67 -44.67 83.30 85.08
CH3 34.82 34.82 46.38 46.37
CH3C(O)CL -56.93 -56.86 70.60 71.87
CH3CC 123.81 123.82 60.28 60.27
CH3CCCH2 74.33 74.34 78.57 80.35
CH3CCCH3 40.92 40.94 71.58 73.36
CH3CCH2 61.04 61.09 69.12 69.24
CH3CCL 61.68 61.73 66.18 67.81
CH3CCL2 10.33 10.42 75.42 76.27
CH3CCL3 -33.55 -33.51 76.48 76.61
CH3CCLO -56.93 -56.86 70.60 71.87
CH3CH2CCH 44.66 44.75 71.46 71.43
CH3CH2CH2CH3 -30.64 -30.50 72.68 73.31
CH3CH2CL -27.17 -27.10 66.00 66.33
CH3CH2O -0.51 -0.44 65.48 65.81
CH3CHCH 64.70 64.75 68.49 68.74
CH3CHCL 18.22 18.30 68.46 69.48
CH3CHCL2 -32.08 -32.02 72.79 73.04

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 17
Thermodynamic Data

Species
Data Fit Data Fit
CH3CHOH -14.34 -14.17 66.73 67.77
CH3CL -20.00 -20.00 55.99 55.97
CH3CO 0.00 -5.40 0.00 63.73
CH3F -56.00 -56.00 53.25 53.22
CH3HCO 0.00 -39.51 0.00 63.04
CH3NO 18.88 18.95 62.33 63.46
CH3NO2 -16.83 -16.84 70.26 72.03
CH3O 0.00 3.89 0.00 54.60
CH3OCH3 -43.80 -43.72 63.74 64.35
CH3OCL -14.06 -13.98 64.97 65.42
CH3OH 0.00 -48.06 0.00 57.27
CH3ONO -15.30 -15.25 66.63 66.87
CH3ONO2 -26.12 -26.06 71.34 71.63
CH3SICL -2.47 -2.44 70.99 72.63
CH3SIH2SIH -10.12 -9.96 88.03 91.66
CH3SIH2SIH2CH3 -10.92 -10.79 88.03 90.60
CH3SIHCL2 -93.81 -93.74 79.61 80.53
CH4 -17.90 -17.90 44.49 44.46
CHCL 80.00 80.00 56.12 56.11
CHCL2 19.51 19.51 65.08 65.08
CHCL2CCL2 8.53 8.53 90.99 92.74
CHCL2CCLO -57.87 -57.85 84.59 85.22
CHCL2CH2 20.23 20.24 78.03 79.99
CHCL2CHCL 10.32 10.35 82.79 83.54
CHCL2CHCL2 -36.03 -36.02 85.18 85.39
CHCL3 -23.25 -23.25 70.64 70.64
CHCLCCL 55.99 55.98 72.48 72.40
CHCLCCLOH -43.59 -43.51 76.26 76.42
CHCLCH 64.77 64.81 64.47 64.48
CHCLCHCL -1.15 -1.15 69.24 69.19
CHCLCHOH -38.64 -38.56 68.93 69.13
CHCLOH -16.71 -16.65 65.30 65.41
CHCLOHCH2 -15.20 -15.08 74.53 76.30
CHCLOHCHCL -24.95 -24.85 82.31 83.81
CHF 30.00 30.00 53.36 53.35
CHF3 -166.60 -166.60 62.03 62.02

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
18 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
CHOHCLCCL2 -31.95 -31.84 88.72 90.27
CHSICL 89.13 89.13 70.30 70.30
CHSICL2 29.60 29.61 81.07 82.86
CHSICL3 -35.28 -35.27 88.41 90.19
CHSIH2CL 50.52 50.55 73.11 74.85
CHSIHCL 67.86 67.93 70.62 72.26
CHSIHCL2 7.19 7.22 80.87 82.62
CL 28.99 28.99 39.45 39.45
CL(CH3)SICH2 -13.11 -13.08 78.44 79.58
CL2 0.00 0.00 53.29 53.29
CL2CCCL2 -5.66 -5.67 81.51 81.41
CL2CCHCL -3.95 -3.96 77.64 77.54
CL2CCHO -12.45 -12.46 77.67 77.57
CL2CHOH -66.56 -66.41 71.53 72.50
CL2CO -52.70 -52.70 67.64 67.64
CL2COH -22.80 -22.68 73.07 73.68
CL2HCO -4.12 -4.12 71.65 71.64
CL2SI(CH3)2 -113.74 -113.59 88.72 90.45
CL2SI(CH3)CH2 -64.26 -64.18 92.21 94.86
CL2SICH2 -34.22 -34.25 75.18 75.10
CL2SICH3 -52.78 -52.71 80.76 81.74
CL2SISI 32.71 32.71 79.88 79.88
CL2SISICL -24.42 -24.41 92.40 92.46
CL2SISICL2 -95.69 -95.69 102.08 102.02
CL3CCO 1500.00 1500.02 -5.27 87.34
CL3CO -4.37 -4.37 78.35 78.35
CL3COH -66.33 -66.23 77.64 79.21
CL3SICH3 -137.81 -137.74 84.47 85.28
CL3SISI -26.17 -26.17 89.43 89.43
CL3SISICL -99.56 -99.55 101.49 103.27
CLCCCL 56.20 56.20 64.28 64.28
CLCCO 42.24 42.25 68.92 68.87
CLCH2OH -55.49 -55.49 69.49 71.45
CLCO -6.48 -6.48 64.39 64.39
CLCOH 1.17 1.13 62.43 62.37
CLH2CO -2.35 -2.35 64.42 64.41

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 19
Thermodynamic Data

Species
Data Fit Data Fit
CLHCO -44.30 -44.30 61.80 61.79
CLO 29.20 29.19 53.00 52.99
CLOCL 19.71 19.71 63.65 63.65
CLOO 33.60 33.60 63.54 63.53
CLSI(CH3)2 -26.19 -26.06 82.72 84.80
CLSI(CH3)2CH2 -37.20 -37.04 92.86 96.44
CLSI(CH3)3 -86.29 -86.08 90.84 93.65
CLSICH3 -2.86 -2.82 70.99 72.64
CLSISI 99.11 99.11 71.44 71.44
CLSISICL 33.48 33.48 81.76 81.88
CN 104.00 104.00 48.41 48.40
CN+ 430.87 430.87 50.99 50.98
CN- 14.50 14.50 46.81 46.81
CN2 113.00 113.00 54.04 54.03
CNN 139.70 139.70 55.35 55.35
CNO 97.64 97.64 55.57 55.57
CO -26.42 -26.42 47.21 47.21
CO2 -94.05 -94.05 51.07 51.07
CO2- -105.50 -105.50 57.49 57.48
COS -33.08 -33.08 55.32 55.33
CS 67.00 67.00 50.30 50.29
CS2 27.95 27.95 56.85 56.85
CSICL 146.05 146.06 68.07 68.07
CSICL2 89.11 89.11 76.71 76.71
CSICL3 9.05 9.05 86.79 86.79
CSIH2CL 105.85 105.85 69.88 69.88
CSIHCL 119.47 119.47 67.68 67.68
CSIHCL2 63.16 63.16 77.47 77.47
D 52.99 52.99 29.46 29.45
D2 0.00 0.00 34.62 34.62
DH 0.08 0.08 34.34 34.34
DIOXANE -75.11 -75.12 71.76 71.72
E 0.00 0.00 0.00 4.98
F 18.90 18.90 36.15 36.14
F- -61.08 -61.08 34.77 34.76
F2 -0.09 -0.09 48.14 48.14

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
20 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
F2N2(C) 16.40 16.40 62.07 62.08
F2O2 14.00 13.99 64.42 64.33
F2SINH -146.95 -146.93 70.92 70.92
F3SIN -200.02 -200.02 73.86 73.87
FNNF 17.88 17.88 63.07 63.47
FNO3 2.50 2.50 69.99 69.99
FO 26.00 26.00 51.77 51.76
FO2 3.00 3.00 61.90 61.90
FONO(C) 10.18 10.16 64.43 64.34
FONO(T) 14.13 14.12 64.88 64.79
FSIN 54.37 54.37 63.67 63.67
GA 68.53 68.52 43.83 43.82
GA2H6 31.50 31.50 69.05 69.05
GAAS 88.40 88.40 63.23 63.23
GAAS(3,C) 245.75 245.75 100.00 100.00
GAAS(3,L) 256.25 256.25 127.75 127.75
GAAS(5,C) 357.75 357.75 130.50 130.50
GAAS(5,L) 420.00 420.00 193.50 193.50
GAET 17.75 17.75 81.60 81.60
GAET2 4.50 4.50 100.43 100.43
GAET3 -17.05 -17.05 112.98 112.98
GAH 54.80 54.80 49.18 49.17
GAH2 41.00 41.00 56.00 56.00
GAH3 27.00 27.00 54.50 54.50
GAME 18.53 18.53 63.80 63.80
GAME2 16.42 16.43 80.55 80.55
GAME3 -10.88 -10.87 87.88 87.88
H 52.10 52.09 27.39 27.39
H(CH3)SICH2 26.36 26.39 70.27 71.37
H+ 367.17 367.15 26.01 26.01
H- 33.23 33.19 26.02 26.01
H2 0.00 0.00 31.21 31.21
H2ALME 6.00 6.00 61.73 61.73
H2ASME 24.05 24.05 64.85 64.85
H2C4O 54.58 54.59 66.42 66.43
H2CCC 160.67 160.67 61.07 61.07

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 21
Thermodynamic Data

Species
Data Fit Data Fit
H2CCC(S) 133.42 133.42 58.50 58.49
H2CCCCCH 128.19 128.19 75.36 75.37
H2CCCCH 111.34 111.32 72.83 72.94
H2CCCCH2 75.53 75.49 64.77 65.12
H2CCCH 83.03 83.04 61.48 61.48
H2CCCLO -11.53 -11.54 69.74 69.67
H2CCH(SICL2H) -66.26 -66.22 84.68 85.71
H2CCH2OH -4.57 -4.46 69.01 71.17
H2CCHO 3.55 3.51 61.95 61.87
H2CCHSI 97.77 97.77 66.01 65.94
H2CCHSIH 73.54 73.58 66.68 66.79
H2CCHSIH2 58.21 58.21 69.03 68.94
H2CCHSIH3 20.65 20.70 68.95 69.47
H2CLSICH3 -50.13 -50.06 72.04 73.01
H2CLSISICL3 -146.58 -146.56 100.61 101.70
H2CN 59.10 59.11 53.59 53.59
H2CNCH2 56.61 56.53 61.18 61.01
H2CNCH2O 45.02 44.98 68.50 68.38
H2CNCHO -0.52 -0.56 66.78 66.64
H2CNH 21.89 21.85 54.81 55.45
H2CNNHO 49.78 49.72 67.28 67.10
H2CNNO 58.35 58.36 66.42 66.98
H2CNNO2 33.62 33.64 72.48 73.06
H2CNO 41.46 41.42 61.08 61.01
H2CNO2 36.44 36.47 65.53 65.58
H2CONO 33.07 33.10 68.31 68.54
H2GAET -2.30 -2.30 83.68 83.68
H2GAME 15.00 15.00 64.85 64.85
H2NF -6.49 -6.49 54.73 54.72
H2NNO 18.25 18.21 60.27 60.18
H2NO 15.82 15.82 55.69 55.68
H2NOH -12.23 -12.16 56.04 56.17
H2O -57.80 -57.80 45.11 45.10
H2O(L) 0.00 -68.31 0.00 16.71
H2O(S) 0.00 -69.96 0.00 10.71
H2O2 0.00 -32.53 0.00 55.65

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
22 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
H2S -4.90 -4.90 49.15 49.14
H2SI(CH3)2 -23.20 -23.08 72.44 73.83
H2SI(CH3)CH2 25.55 25.61 77.77 79.83
H2SI(NH2)2 -37.30 -37.15 71.62 72.38
H2SIC 167.19 167.19 60.31 60.21
H2SICCH 90.95 90.95 66.92 66.80
H2SICH 105.35 105.42 62.48 63.58
H2SICH2 40.75 40.72 59.94 59.85
H2SICH3 33.05 33.11 64.52 65.41
H2SIN 149.19 149.19 59.51 59.51
H2SINH 40.99 40.95 59.90 60.09
H2SINH2 28.03 28.09 65.77 65.79
H2SINH3 23.78 23.85 66.78 66.78
H2SISIH2 62.90 62.87 66.69 66.89
H3ASGAET3 -11.00 -11.00 124.48 124.48
H3ASGAME3 -4.70 -4.70 102.50 102.50
H3CONHO 6.46 6.56 71.67 72.65
H3SIC 147.61 147.61 61.79 61.71
H3SICCH 53.02 53.02 64.11 64.02
H3SICH 92.67 92.67 65.63 66.94
H3SICH2 41.54 41.54 67.62 68.97
H3SICH3 -7.32 -7.25 61.75 62.43
H3SIN 234.59 234.60 56.93 56.93
H3SINH 51.32 51.34 65.52 66.21
H3SISIH 74.91 74.96 67.99 69.32
H3SISIH3 19.11 19.16 68.06 68.06
HALME 27.25 27.25 62.78 62.78
HALME2 -6.73 -6.72 75.32 75.33
HASALME 56.50 56.50 83.68 83.68
HASGAET 69.15 69.15 97.28 97.28
HASGAME 70.00 70.00 87.88 87.88
HASME 42.58 42.58 65.90 65.90
HASME2 18.10 18.10 78.45 78.45
HCCCHCCH 134.95 134.95 73.15 73.17
HCCCL 54.95 54.95 57.29 57.29
HCCHCCH 129.91 129.88 68.80 69.06

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 23
Thermodynamic Data

Species
Data Fit Data Fit
HCCO 42.44 42.44 60.74 60.73
HCCOH 20.42 20.43 58.69 58.70
HCCSICL2H -31.76 -31.76 82.04 82.04
HCL -22.06 -22.06 44.65 44.64
HCL2SICH3 -94.23 -94.16 79.61 80.53
HCL2SISICL2H -145.25 -145.24 99.80 101.08
HCLCCCLO -19.42 -19.43 77.51 77.40
HCLCCHO -6.02 -6.03 70.20 70.09
HCLSI(CH3)2 -68.24 -68.09 81.59 83.53
HCLSI(CH3)CH2 -19.15 -19.06 83.79 86.52
HCLSICH2 2.62 2.59 68.45 68.37
HCLSICH3 -9.10 -9.03 72.91 74.00
HCLSISI 67.05 67.05 71.34 71.34
HCN 31.89 31.89 48.21 48.21
HCNH 66.15 66.10 55.58 55.90
HCNO 38.42 38.43 53.75 53.79
HCO 10.40 10.40 53.67 53.65
HCO+ 199.10 199.10 48.59 48.59
HCOOH -92.57 -92.61 59.32 59.26
HE 0.00 0.00 0.00 30.12
HE+ 0.00 568.46 0.00 31.50
HF -65.14 -65.14 41.51 41.50
HG2BR2(S) -48.80 -48.80 52.28 52.27
HG2CL2(S) -63.32 -63.32 46.02 46.00
HG2F2(S) -116.00 -116.00 38.40 38.39
HG2I2(S) -28.46 -28.47 57.67 57.66
HGAET 22.90 22.90 83.68 83.68
HGAET2 -2.30 -2.30 100.50 100.50
HGAME 29.00 29.00 65.90 65.90
HGAME2 2.50 2.50 79.50 79.50
HGBR 24.90 24.90 64.88 64.87
HGCL2 -34.97 -34.96 70.43 70.43
HGCL2(S) -55.00 -55.00 34.54 34.53
HGF2 -70.19 -70.18 63.55 63.55
HGF2(S) -101.00 -101.00 27.80 27.79
HGH 57.00 57.00 52.49 52.48

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
24 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
HGI 31.90 31.90 67.07 67.06
HGO 10.00 10.00 57.13 57.13
HGO(S) -21.70 -21.70 16.80 16.79
HMEGAET 4.00 4.00 88.90 88.90
HN(OH)2 -24.72 -24.64 61.98 62.09
HN3 71.87 71.87 239.08 57.14
HNC 43.85 43.85 48.93 48.93
HNCN 76.43 76.43 59.36 59.36
HNCNH 35.61 35.71 57.31 57.42
HNCO -28.22 -28.22 57.05 57.05
HNF 32.00 32.00 54.98 54.97
HNF2 -13.79 -13.79 60.06 60.06
HNNHO 21.91 21.86 58.70 58.63
HNNO 55.25 55.20 60.59 60.53
HNNONO 59.02 58.99 70.98 70.97
HNO 23.80 23.80 52.73 52.72
HNO2 -14.15 -14.15 56.75 56.73
HNO3 -32.10 -32.10 63.66 63.66
HNOH 21.05 21.06 55.78 55.78
HO2 2.50 2.50 54.73 54.72
HOCH2OH -96.64 -96.53 61.14 61.31
HOCL -18.64 -18.64 56.34 56.33
HOCN -3.55 -3.53 57.66 59.25
HOCO -46.31 -46.29 60.12 60.11
HONO -18.34 -18.34 59.59 59.58
HONO2 -30.18 -30.18 63.20 63.16
HSI(CH3)2 18.27 18.38 74.81 76.56
HSI(CH3)2CH2 9.32 9.44 86.18 88.89
HSI(CH3)3 -39.40 -39.24 83.61 85.87
HSI(NH2)2 5.62 5.77 72.56 73.38
HSI(NH2)3 -64.86 -64.68 78.65 79.52
HSIC 184.85 184.85 58.24 58.13
HSICCH 104.97 104.97 64.44 64.32
HSICH2 85.83 85.81 60.64 60.53
HSICH3 48.84 48.90 62.04 63.21
HSICL 17.00 17.00 59.80 59.80

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 25
Thermodynamic Data

Species
Data Fit Data Fit
HSIN 92.99 92.99 54.76 54.75
HSINH 84.80 84.79 60.63 60.68
HSINH2 26.33 26.29 59.77 60.05
HSISICL 79.13 79.11 73.04 72.96
I*C3H7 0.00 18.20 0.00 60.09
K 21.31 21.31 38.30 38.30
K(L) 0.55 0.55 17.08 17.07
K+ 122.90 122.90 36.92 36.92
K2 30.37 30.37 59.67 59.66
K2B4O7(S) -796.90 -796.89 49.80 49.82
K2B6O10(S) -1107.44 -1107.50 60.00 59.87
K2B8O13(S) -1420.92 -1420.93 70.20 70.18
K2CO3(S) -274.90 -274.91 37.17 37.15
K2H2O2 -156.50 -156.50 78.37 78.35
K2O(S) -86.80 -86.79 22.50 22.51
K2O2(S) -118.50 -118.47 27.00 27.05
K2SO4 -261.50 -261.50 87.49 87.50
K2SO4(A) -343.62 -343.62 41.96 41.94
K2SO4(B) -340.40 -340.41 45.96 45.94
K3CL6AL(S) -500.00 -499.97 90.00 90.08
K3CL9AL2(S) -683.60 -683.61 112.00 111.96
K3F6AL(S) -795.00 -794.96 68.00 68.11
KBF4 -371.00 -371.00 75.35 75.36
KBO2 -161.10 -161.10 71.06 71.06
KBO2(S) -237.80 -237.81 19.12 19.10
KBR -43.04 -43.04 59.85 59.85
KBR(L) -89.98 -89.99 25.23 25.22
KBR(S) -94.12 -94.12 22.93 22.92
KCL -51.31 -51.31 57.12 57.11
KCL(L) -100.81 -100.81 20.71 20.71
KCL(S) -104.37 -104.37 19.73 19.73
KCL4AL(S) -286.00 -286.01 47.00 46.98
KCLO4(S) -102.80 -100.21 36.10 40.62
KCN 19.00 19.00 60.48 60.47
KCN(L) -24.89 -24.89 32.10 32.09
KCN(S) -27.12 -27.12 30.54 30.53

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
26 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
KF -78.10 -78.10 54.14 54.13
KF(L) -132.52 -132.52 16.17 16.16
KF(S) -135.90 -135.90 15.91 15.91
KH 29.40 29.40 47.30 47.30
KH(S) -13.82 -13.81 12.00 12.02
KI -30.00 -30.00 61.70 61.70
KI(L) -74.77 -74.77 27.27 27.26
KI(S) -78.37 -78.37 25.43 25.42
KO 17.00 17.00 56.86 56.86
KO- -33.00 -33.00 54.06 54.06
KO2(S) -68.00 -68.00 29.28 29.27
KOH -98.64 -98.65 23.09 23.07
KOH+ 119.00 119.00 59.80 59.81
ME2GAET -5.25 -5.25 97.28 97.28
MEGAET 14.25 14.25 89.95 89.95
MEGAET2 -7.33 -7.32 106.70 106.71
MG 35.28 35.28 35.50 35.50
MG(L) 2.16 2.16 10.16 10.16
MG(S) 0.00 0.00 7.81 7.81
MG+ 213.09 213.09 36.88 36.88
MG2 68.91 68.91 58.28 58.27
MG2BR4 -183.50 -183.50 110.24 110.23
MG2C3(S) 19.00 19.00 24.00 24.01
MG2F4 -410.70 -410.69 80.52 80.55
MGAL2O4(S) -549.50 -549.49 21.20 21.22
MGB2(S) -21.98 -21.99 8.60 8.59
MGBR -8.45 -8.45 58.52 58.52
MGBR2 -72.40 -72.40 71.92 71.92
MGBR2+ 174.80 174.80 76.87 76.87
MGC2(S) 21.00 21.00 13.00 13.01
MGCL -10.40 -10.40 55.76 55.76
MGCL2 -93.80 -93.80 66.18 66.18
MGCL2(S) -153.35 -153.35 21.42 21.42
MGCO3(S) -265.70 -265.70 15.74 15.73
MGF -56.60 -56.60 52.81 52.81
MGF2 -173.70 -173.70 61.28 61.28

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 27
Thermodynamic Data

Species
Data Fit Data Fit
MGF2(S) -268.70 -268.70 13.68 13.67
MGF2+ 141.49 141.49 61.67 61.68
MGH 40.40 40.40 46.15 46.14
MGH2(S) -18.20 -18.20 7.43 7.42
MGH2O2 -136.80 -136.80 63.85 63.87
MGH2O2(S) -221.00 -221.00 15.12 15.10
MGN 69.00 69.00 53.71 53.71
MGO(S) -143.70 -143.70 6.44 6.45
MGOH -39.38 -39.38 54.10 54.11
MGOH+ 139.68 139.68 52.75 52.76
MGS 34.71 34.71 53.87 53.84
MGS(S) -82.63 -82.63 12.03 12.02
MGSO4(S) -301.57 -301.58 21.84 21.83
N 112.98 112.95 36.61 36.61
N*C3H7 0.00 22.60 0.00 64.13
N2 0.00 0.00 45.77 45.76
N2F2(C) 17.88 17.88 62.26 62.24
N2F2(T) 20.08 20.07 62.14 62.06
N2F4 -2.00 -2.00 71.96 71.98
N2H2 50.90 50.90 52.22 52.20
N2H3 0.00 36.78 0.00 54.61
N2H4 22.79 22.79 57.03 57.02
N2H4(L) 12.10 12.09 29.05 29.03
N2O 19.61 19.61 52.55 52.55
N2O+ 318.69 318.69 55.87 55.86
N2O4 2.17 2.17 72.72 72.72
N3 99.00 99.00 54.10 54.10
NA 25.76 25.75 36.71 36.71
NA(L) 0.58 0.57 13.83 13.82
NA+ 145.76 145.75 35.34 35.33
NA2 32.87 32.87 54.99 54.99
NA2B4O7(S) -783.16 -783.17 45.29 45.27
NA2B6O10(S) -1094.76 -1094.79 55.50 55.43
NA2C2N2 -2.10 -2.10 82.93 82.93
NA2F2 -202.30 -202.30 68.66 68.67
NA2H2O2 -145.20 -145.20 73.44 73.43

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
28 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
NA2O(L) -89.11 -89.12 21.90 21.88
NA2O(S) -99.90 -98.48 17.94 19.10
NA2O2 -122.66 -121.57 22.66 24.05
NA2SO4 -247.04 -247.04 82.87 82.89
NA2SO4(D) -329.66 -329.66 39.01 38.99
NA2SO4(i) -330.04 -330.04 38.30 38.28
NA2SO4(iii) -330.99 -330.99 37.02 37.01
NA2SO4(iv) -331.63 -331.64 35.89 35.87
NA2SO4(v) -331.70 -331.70 35.75 35.74
NA3CL6AL(S) -473.00 -472.97 83.00 83.08
NA3F6AL(S) -792.76 -792.77 57.00 56.97
NABH4(S) -45.85 -45.85 24.23 24.23
NABO2 -155.00 -155.00 68.63 68.63
NABO2(S) -233.20 -233.21 17.58 17.56
NABR -34.40 -34.40 57.63 57.63
NABR(L) -81.11 -81.11 24.94 24.93
NABR(S) -86.38 -86.38 20.75 20.74
NACH 22.53 22.53 58.14 58.14
NACL -43.36 -43.36 54.90 54.90
NACL(S) -98.26 -98.26 17.24 17.23
NACL4AL(S) -273.00 -273.01 45.00 44.97
NACN 22.53 22.53 58.14 58.14
NACN(S) -21.68 -21.68 28.32 28.31
NAF -69.42 -69.42 51.98 51.98
NAF2- -160.00 -160.00 59.89 59.89
NAF4AL -440.00 -440.00 82.41 82.43
NAH 29.70 29.70 45.00 44.99
NAI(S) -68.80 -68.80 23.54 23.54
NAO 20.00 20.00 54.74 54.74
NAO- -29.00 -29.00 51.95 51.95
NAO2(S) -62.30 -62.30 27.70 27.69
NAO2AL(S) -270.84 -270.59 16.83 17.17
NAOH -47.27 -47.26 54.57 54.58
NAOH(L) -99.64 -99.64 18.13 18.12
NAOH+ 162.00 162.00 57.96 57.96
NCN 107.59 107.59 54.77 54.76

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 29
Thermodynamic Data

Species
Data Fit Data Fit
NCO 31.51 31.51 54.14 54.14
NF 53.93 53.93 50.82 50.82
NF2 7.87 7.87 59.40 59.39
NF3 -27.97 -27.97 61.79 61.79
NFO -15.70 -15.70 59.27 59.27
NFO2 -26.00 -26.00 62.18 62.18
NH 85.20 85.20 43.29 43.29
NH2 45.50 45.50 46.51 46.50
NH3 -10.97 -10.97 46.05 46.03
NNH 58.57 58.57 53.63 53.62
NO 21.58 21.58 50.35 50.34
NO+ 236.66 236.66 47.35 47.34
NO2 7.91 7.91 57.34 57.33
NO2- -48.45 -48.45 56.52 56.51
NO2F -23.10 -23.09 61.26 61.26
NO3 17.00 17.00 60.35 60.35
NO3F 3.34 3.34 68.94 68.85
NOF -16.91 -16.90 58.63 58.63
NOF3 -39.00 -39.00 66.54 66.55
O 59.55 59.55 38.47 38.46
O+ 374.95 374.95 37.01 37.01
O- 24.32 24.32 37.69 37.68
O2 0.00 0.00 49.01 49.00
O2- -11.61 -11.62 50.06 50.06
O2F 22.56 22.56 60.57 60.56
O3 34.10 34.10 57.08 57.08
OC(OH)2 -147.04 -147.04 64.46 64.40
OCHCHO -49.55 -49.53 64.82 64.98
OCHNNHO -2.05 -2.09 69.36 69.15
OF 23.73 23.73 50.43 50.43
OF2 4.60 4.60 58.54 58.54
OH 9.32 9.32 43.88 43.87
OH+ 314.80 314.80 43.66 43.65
OH- -34.32 -34.32 41.19 41.19
ONHNHO 23.55 23.52 62.66 62.55
ONHNOH -1.77 -1.77 65.04 64.93

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
30 of ANSYS, Inc. and its subsidiaries and affiliates.
 Standard State Enthalpies and Entropies at 298 K

Species
Data Fit Data Fit
P 79.80 79.80 38.98 38.98
P2 42.68 42.68 52.11 52.11
P4 30.77 30.78 66.89 66.92
S 66.20 66.20 40.09 40.09
S(L) 0.00 0.44 0.00 8.77
S(S) 0.00 0.00 0.00 7.62
S+ 306.48 306.47 39.08 39.08
S-TRIAZINE 56.36 56.37 64.49 64.49
S2 30.71 30.71 54.51 54.50
SH 33.30 33.30 46.73 46.73
SI 107.70 107.70 40.12 40.12
SI(CH3)2 32.16 32.19 74.55 77.23
SI(CH3)3 3.12 3.28 84.75 87.23
SI(CH3)3CH2 -6.88 -6.71 96.57 99.89
SI(CH3)4 -55.74 -55.51 93.08 96.05
SI(L) 11.59 11.58 10.63 10.62
SI(NH2)3 -18.77 -18.63 84.34 84.27
SI(NH2)4 -92.88 -92.67 84.54 85.38
SI(S) 0.00 0.00 4.50 4.50
SI2 145.79 145.79 54.83 54.83
SI2C 128.00 128.00 57.88 57.88
SI2CL5 -151.65 -151.64 109.12 110.10
SI2CL5H -188.98 -188.97 108.00 108.98
SI2CL6 -232.75 -232.73 111.13 111.85
SI2F6 -569.62 -569.61 97.16 97.16
SI2H2 95.63 95.62 58.84 58.83
SI2H3 105.70 105.70 65.51 65.51
SI2H5 55.70 55.70 68.85 68.85
SI2H6 19.10 19.10 64.54 64.53
SI3 152.00 152.00 64.00 64.01
SI3H8 28.90 28.90 81.57 81.56
SI3N4(A) -178.00 -178.00 27.00 26.99
SIC 172.00 172.01 50.89 50.93
SIC(B) -17.50 -17.50 3.97 3.98
SIC2 147.00 147.00 56.55 56.55
SICCH 125.77 125.77 60.40 60.26

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 31
Thermodynamic Data

Species
Data Fit Data Fit
SICH 124.39 124.39 54.94 54.83
SICH2 74.15 74.15 55.99 55.92
SICH3 74.53 74.53 60.16 60.13
SICL 37.90 37.90 56.80 56.80
SICL2 -40.30 -40.30 67.20 67.20
SICL2H2 -74.50 -74.50 68.40 68.40
SICL3 -76.50 -76.50 75.50 75.50
SICL3CH2CH -140.60 -140.59 93.99 95.65
SICL3H -118.60 -118.60 74.90 74.89
SICL4 -158.40 -158.40 79.10 79.09
SICLH3 -32.20 -32.20 59.80 59.79
SIF -12.42 -12.42 52.71 52.71
SIF(NH2)2 -95.48 -95.33 76.93 77.70
SIF(NH2)3 -170.70 -170.55 87.97 87.91
SIF2 -149.86 -149.86 61.38 61.38
SIF2(NH2)2 -247.30 -247.19 82.82 82.77
SIF2N -63.11 -63.11 70.51 70.51
SIF2NH2 -167.24 -167.21 77.17 77.48
SIF3 -237.42 -237.42 67.76 67.76
SIF3NH -249.65 -249.65 82.15 83.70
SIF3NH2 -317.89 -317.89 79.98 81.03
SIF3NHSIH3 -320.19 -320.16 95.97 96.88
SIF3NSIH3 -252.84 -252.83 97.65 99.34
SIF4 -385.98 -385.98 67.55 67.54
SIFH3 -85.50 -85.50 57.00 57.00
SIFNH -13.57 -13.49 68.88 68.95
SIFNH2 -80.01 -80.04 64.68 64.62
SIH 91.70 91.70 44.20 44.20
SIH2 64.80 64.80 49.50 49.49
SIH2CL 7.80 7.80 62.30 62.30
SIH2F -42.16 -42.16 59.70 59.70
SIH2F2 -186.38 -186.38 62.81 62.81
SIH3 47.43 47.43 51.81 51.80
SIH3NH2 -11.45 -11.40 65.66 65.66
SIH3NHSIH3 -14.32 -14.32 83.54 85.95
SIH3NSIH3 48.90 48.90 83.75 86.69

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
32 of ANSYS, Inc. and its subsidiaries and affiliates.
 Input in 9-Coefficient Format (NASA9)

Species
Data Fit Data Fit
SIH3SIH2CH3 4.03 4.14 79.43 81.90
SIH4 8.09 8.10 48.90 48.90
SIHCL2 -34.30 -34.30 70.30 70.30
SIHF -35.70 -35.70 57.07 57.07
SIHF2 -139.57 -139.57 65.05 65.05
SIHF3 -288.63 -288.63 66.65 66.65
SIN 115.55 115.55 51.95 51.95
SINH 38.39 38.39 51.66 51.66
SINH2 48.67 48.67 58.56 58.56
SN 63.00 63.00 53.06 53.05
SO 1.20 1.20 53.02 53.01
SO2 -70.95 -70.95 59.30 59.29
SO3 -94.59 -94.59 61.34 61.34
TI 113.20 113.20 43.07 43.06
TICL 36.90 36.90 59.54 59.54
TICL2 -56.70 -56.70 66.50 66.50
TICL3 -128.90 -128.90 75.70 75.71
TICL4 -182.40 -182.40 84.79 84.80

2.4. Input in 9-Coefficient Format (NASA9)

The format of the thermodynamic data fitted using a 9-coefficient polynomial is given in Appendix C
of https://www.grc.nasa.gov/www/CEAWeb/TP-2002-211556.pdf[2] (p. 369). Specifically, the non-dimen-
sional specific heat at constant pressure is given as

(2.5)

The corresponding enthalpy and entropy are obtained by the corresponding integrations and therefore
produce two additional integration constants. The data obtained from the reference above are provided
with Chemkin-Pro in a file named therm_NASA.dat and this file is located in the \installDir\re-
action\data, where installDir is the installation directory for ANSYS software. The following set of
rules and restrictions apply:

1. The data must be contained within a block that starts with THERMO NASA9 and ends with END.

2. Comments may be added before or after the data block or between the data for species. However,
there can be no comments within the data (within the fit coefficients) characters. The comment lines
must begin with character "!".

3. Although arbitrary temperature exponents for the fitting polynomial are allowed by the NASA9
format, this is not true for ANSYS Chemkin-Pro in this release. Specifically, the temperature exponents

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 33
Thermodynamic Data

must be {-2.0, -1.0, 0.0, 1.0, 2.0, 3.0, 4.0}. The data at the reference website include two species,
P4010(cr) and P4010(L), that do not have the standard fit. These species are not included in the file
therm_NASA9.dat that is distributed with the installation.

4. It is possible to use data in both 7-coefficent polynomial format and this 9-polynomial form.

a. In order to do so, both input data-blocks should be in the same file. One data block would be
contained between THERMO NASA9 ..... END and the other would be within THERMO
..... END.

b. The two data-blocks can be in any order.

c. There can be comments in-between the two blocks.

d. The data in 9-coefficient form take precedence. That is, when the data are included in both
formats for a given species, the version in 9-coefficient form will get preprocessed and utilized
for that species.

5. Some additional data input such as SMILES-strings or absorption coefficients may also be specified
(with appropriately tagged comment lines) within the NASA9 data. Since it is also possible to include
blocks of data in both formats, you may copy-paste the existing (7-coefficient) data that includes
such additional data and append (or prepend) NASA9 data in the same file. ANSYS Chemkin-Pro
will then use the 9-coefficient form to compute the thermodynamic quantities while the other addi-
tional data will come from the 7-coefficient block. This capability may be useful, as it avoids copying
a lot of lines and inserting them in the proper location in the NASA9 input data.

6. The number of elements in a species is restricted to 5. Since data in both formats can be given in
the input file, it is possible to specify very large molecules with an unlimited number of elements
in 7-coefficient form, as mentioned in Alphabetical Listing of Keywords [T-Z] (p. 342), along with
NASA9 data for other species.

7. Note for some common gas-phase species names/symbols in combustion related mechanisms: A
pair of classic examples of this are: (a) Argon is declared as Ar (and not AR); (b) for C2H2, there are
two different species, namely, acetylene and vinylidene. Therefore, you may have to make appropriate
changes to the included therm_NASA9.dat file if you are using it with existing mechanisms. This
situation underscores the need for an informed usage of the thermodynamic data. Note that, in
general, a reaction mechanism and thermodynamic data should be considered as one consistent
unit. Therefore, even though changing the data to NASA9 format should not change or invalidate
the results obtained using an existing reaction mechanism, you should take care to verify the outcome.

8. The NASA9 data can also be included in the reaction-mechanism input file. When doing so, follow
these guidelines:

a. It must be contained within the THERMO NASA9 and END.

b. This block must be located before the REACTIONS block.

c. When given in the reaction mechanism file, it is treated as if all the data for the gas-phase species
are included in that block. That is, there would neither be a separate data-input file for the gas-
phase thermodynamic data nor would there be the 7-coefficient format input (between THERMO
... END) block.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
34 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 3: Gas-phase Kinetics Input
The Gas-phase Kinetics input file provides a symbolic description of an elementary chemical reaction
mechanism. This file is used during Pre-processing to create a Gas-phase Kinetics linking file (chem.asc)
that stores pertinent information about that mechanism for access during the reactor-model simulation.
The information in the Linking File is subsequently accessed by an initialization routine that copies the
needed information into memory during a reacting-flow simulation. The stored information is used in
calculations related to the equation of state, thermodynamic properties, and chemical production rates.

The Gas-phase Kinetics input file includes information on elements, species, thermodynamic data, and
the reaction mechanism. Element data are read first, species data are second, followed by optional
thermodynamic data, with reactions specified last. The thermodynamic data for the species may come
be included in the Gas-phase Kinetics input file and/or from a Thermodynamic Database (for example,
therm.dat). With the exception of the thermodynamic data, all input is free format. The required syntax
for the four types of input is described in Element Data (p. 35) through Reaction Mechanism Descrip-
tion (p. 41) . The auxiliary keywords for gas-phase reactions are described in Table 3.7: Alphabetical
Listing of Gas-phase Reaction Auxiliary Keywords (p. 45) and the options for specifying units on the
REACTIONS line are described in Table 3.4: Alphabetical Listing of REACTIONS-line Options for Gas-
phase Kinetics Data (p. 41). Alphabetical Listing of Project Input Keywords (p. 133) describes the meaning
and usage of each keyword entry that may be included as part of a Reactor Model input file.

Note:

Input information in the Gas-phase Kinetics input file must be contained within the first 100
columns, or it will be ignored.

Note:

In the Gas-phase Kinetics input file, thermo data must precede reaction data.

3.1. Element Data

All chemical species in the reaction mechanism must be composed of chemical elements or isotopes
of chemical elements. Each element and isotope must be declared as a one- or two-character symbol.
The purpose of the element data is to associate atomic weights of the elements with their character
symbol representations and to identify the order in which arrays of element information in the Gas-
phase Kinetics Subroutine Library are referenced. For example, an array of atomic weights for the elements
is in exactly the same order in which the elements were declared in the element data. In other words,
if the atomic weights are stored in an array AWT, then AWT(3) is the atomic weight of the third element
declared in the element data.

Element data must start with the word ELEMENTS (or ELEM), followed by any number of element
symbols on any number of lines. Element symbols may appear anywhere on a line, but those on the

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 35
Gas-phase Kinetics Input

same line must be separated by blanks. Any line or portion of a line starting with an exclamation mark
(!) is considered a comment and will be ignored. Blank lines are ignored.

If an element is on the periodic chart, then only the symbol identifying the element need appear in the
element data.

Note:

The elements that ANSYS Chemkin-Pro recognizes are as follows: H, HE, LI, BE, B, C, N, O, F,
NE, NA, MG, AL, SI, P, S, CL, AR, K, CA, SC, TI, V, CR, MN, FE, CO, NI, CU, ZN, GA, GE, AS, SE,
BR, KR, RB, SR, Y, ZR, NB, MO, TC, RU, RH, PD, AG, CD, IN, SN, SB, TE, I, XE, CS, BA, LA, CE, PR,
ND, PM, SM, EU, GD, TB, DY, HO, ER, TM, YB, LU, HF, TA, W, RE, OS, IR, PT, AU, HG, TL, PB, BI,
PO, AT, RN, FR, RA, AC, TH, PA, U, NP, PU, AM, CM, BK, CF, ES, FM, D, E

For the elements appearing on the periodic chart, the ANSYS Chemkin-Pro pre-processors have the
atomic weight (in grams per mole) stored internally. For isotopes, a one- or two- character symbol must
be input by the user to identify each isotope, and a symbol and an atomic weight (in grams per mole)
for each must be defined. The same symbol must be used in the thermodynamic data to identify the
elemental composition of species involving the isotope. Once an isotope has been so defined, it is
treated exactly as a new element. If an ionic species is used in the reaction mechanism (that is, OH+),
an electron must be declared as the element E.

For an isotope, the atomic weight must follow the identifying symbol and be delimited by slashes (/).
The atomic weight may be in integer, floating-point, or E format (for example, 2, 2.0, 0.2E1), but in-
ternally it will be converted to a floating point number. For example, the isotope deuterium may be
defined as D/2.014/. If desired, the atomic weight of an element in the periodic chart may be altered
by including the atomic weight as input just as though the element were an isotope.

Figure 3.1: Examples of Species Data (p. 36) shows several equivalent ways to describe element inform-
ation. In this example the elements are hydrogen, oxygen, nitrogen, and the isotope deuterium.

Figure 3.1: Examples of Species Data

ELEMENTS H D /2.014/ O N END

ELEM ! ELEM is equivalent to ELEMENTS

H
D / 2.014 /
O
N
END ! an END line is optional

ELEM H
ELEM D/2.014/
ELEM O
ELEM N

Table 3.1: Summary of the Rules for Element Data (p. 36) summarizes the rules for element data.

Table 3.1: Summary of the Rules for Element Data

Rule Description
1 The first element line must start with the word ELEMENTS (or ELEM).
2 Element or isotope names are either one- or two-character symbols.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
36 of ANSYS, Inc. and its subsidiaries and affiliates.
 Species Data

Rule Description
3 An isotope name (that is, a name not on the periodic chart) must be followed
by its atomic weight (in grams per mole) delimited by slashes.
4 Each element or isotope should be declared only once; however, duplicated
element symbols will be ignored.
5 An element or isotope name may appear anywhere on the line.
6 Any number of element or isotope names may appear on a line, and more
than one line may be used.
7 Element or isotope names that appear on the same line must be separated
by at least one blank space.
8 An element or isotope name that begins on one line may not continue to the
next line.
9 Any blank spaces between an element or isotope name and the first slash
are ignored and any blank spaces between slashes and an atomic weight are
also ignored. However, no blank spaces are allowed within an element name
or an atomic weight.
10 There may be more than one ELEMENT statement.
11 All characters following an exclamation mark are comments.
12 It is recommended that an END statement follow a group of elements.
13 Elements required by Surface Kinetics surface species must be declared in the
Gas-phase Kinetics input file.

3.2. Species Data

Each chemical species in a problem must be identified on one or more species line(s). Any set of up to
16 upper or lower case characters can be used as a species name. In addition each species must be
composed of elements that have been identified in the element data. As for the element data, one of
the primary purposes of the species data is to identify the order in which arrays of species information
are referenced in the Gas-phase Kinetics Subroutine Library.

Species data must start with the word SPECIES (or SPEC), followed by any number of species symbols
on any number of lines. Species symbols may appear anywhere on a line, but those on the same line
must be separated by blank spaces. Any line or portion of a line starting with an exclamation mark (!)
is considered to be a comment and will be ignored. Blank lines are ignored. Figure 3.2: Examples of
Species Data (p. 37) shows several equivalent ways to describe species information.

Figure 3.2: Examples of Species Data

SPECIES H2 O2 H O OH HO2 N2 N NO END

SPEC ! SPEC is equivalent to SPECIES

H2 O2
H O OH HO2 N2 N NO
END

SPEC H2
spec O2

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 37
Gas-phase Kinetics Input

The rules for species data are summarized in Table 3.2: Summary of the Rules for Species Data (p. 38)
.

Table 3.2: Summary of the Rules for Species Data

Rule Description
1 Species data must start with the word SPECIES (or SPEC).
2 Species names are composed of up to 16-character upper- or lower- case
symbols. The names cannot begin with the characters +, =, or a number; an
ionic species name may end with one or more + 's or - 's.
3 Each species should be declared only once; however, duplicated species
symbols will be ignored.
4 Each species that subsequently appears in a reaction must be declared.
5 A species name may appear anywhere on the line.
6 Any number of species names may appear on a line, and more than one line
may be used.
7 Species named on the same line must be separated by at least one blank
space.
8 A species name that begins on one line may not continue to the next line.
9 There may be more than one SPECIES statement.
10 All characters following an exclamation mark are comments.
11 For best results, an END statement should follow a species group.

3.3. Thermodynamic Data

All gas-phase species that appears in the reactions contained in the Gas-phase Kinetics input or in the
Surface Kinetics input, must have associated thermodynamic data. The data may be extracted from a
database file (e.g. therm.dat) and/or read directly from the Gas-phase Kinetics input file. Details on the
thermodynamic data format, whether including in the Gas-phase Kinetics input file or in a thermody-
namic database file, are provided in Thermodynamic Data Format (p. 3) .

Note:

When thermodynamic data input is included in the Gas-phase Kinetics input file, it must
immediately follow species data.

Note:

The therm.dat file distributed with ANSYS Chemkin-Pro represents a historical (not necessarily
best) collection of data accumulated by Sandia National Laboratories over the period from
1980 to 1995. The data fits in this collection are based on a variety of sources, including
JANAF Tables, NASA, and computational chemistry calculations performed at Sandia and
elsewhere. This data set has been fixed and not updated in order to assure backwards com-
patibility and consistency with published Chemkin-Pro results.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
38 of ANSYS, Inc. and its subsidiaries and affiliates.
 Real Gas Data

3.4. Real Gas Data

ANSYS Chemkin-Pro employs the cubic equation of state (EOS) to capture the P-T-V relationship of a
real gas mixture at high pressures. For each gas species in the real gas mixture, the cubic equation of
state models require additional properties that are not part of the regular thermodynamic data. These
properties include the critical point, , , and , and the acentric factor ω, and would be provided
in the real gas data block of the gas-phase mechanism. The real gas data block starts with the keyword
EOS_. Immediately following this keyword (no space), a phrase indicating the choice of the cubic
equation of state model to be used with this gas mechanism is appended. There are five cubic EOS
models available in ANSYS Chemkin-Pro. (For more details, see Real Gas Model in the Chemkin-Pro
Theory Manual ) These cubic equation of state models, along with their key phrases, are listed in
Table 3.3: Cubic equation of state models available in Chemkin-Pro (p. 39). For example, the keyword
EOS_PR will cause the Peng-Robinson equation of state to be applied whenever this gas mechanism is
used in a ANSYS Chemkin-Pro simulation.

Table 3.3: Cubic equation of state models available in Chemkin-Pro

Cubic EOS Model Key Phrase

van der Waals VAND or VDW
Redlich-Kwong REDL or RK
Soave-Redlich-Kwong SOAV or SRK
Aungier-Redlich-Kwong AUNG or ARK
Peng-Robinson PENG or PR

The required properties of all gas species in the mechanism are given below the EOS_ keyword. Each
gas species will have its properties listed in one single line. The line must start with the species name
and be followed by, in the exact same order, the values of , , , and ωω for this gas species. The
critical pressure is in bar, the critical temperature in Kelvin, and the critical molar volume in
cm3/mole. All four parameters are required. If or ω are not available for a species, set the value to
zero.

The parameters are format-free and separated by blank space(s). If the binary interaction coefficients
between this gas species and other species are known, the coefficients can be given as auxiliary keywords
in the line(s) below the property data line. The interacting species name and the corresponding binary
interaction coefficient should be provided in the format illustrated here with the coefficient value de-
limited by slashes (/):

<interacting species name>/<interaction coefficient>/

For example, the binary interaction coefficient between O2 and N2 can be given in a line below the
properties data line of O2 (or N2) as N2/-0.0078/ (or O2/-0.0078/).

If you have multiple binary interaction coefficients to specify, they should be separated by blank space(s)
and can be written in a single line or in several lines. The binary interaction coefficient is only required
once for each pair of species.

All species in the mechanism must have their real gas data given in the real gas data block, and the
species data lines can appear in any order. The real gas data block should be closed by the keyword
END.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 39
Gas-phase Kinetics Input

Figure 3.3: Example of Real Gas data input (p. 40) shows some examples of the real gas data input.

Figure 3.3: Example of Real Gas data input

3.5. Transport Data

Gas-phase species transport data is required for a collision-frequency reaction formulation, and for re-
actor models or other programs that require a transport linkfile. The data can be read from a database
file (for example, tran.dat) and/or read directly from the Gas-phase Kinetics input file. To include transport
data in the input file, the first line of the data should be the word TRANSPORT (or TRAN), and the last
line should be the word END. If TRANSPORT ALL is used, it is expected that all required transport
data is given in this section, or else a database file is used to supplement data not provided here.

The TRANSPORT...END data block’s format should resemble this:

TRANSPORT
C2H4 2 280.800 3.971 0.000 0.000 1.500
END

For the collision frequency reaction, the required collision diameter of species will be obtained from
the transport data and stored in the gas-phase linkfile. For reactor models or other programs that require
a supplemental transport linkfile, the User Interface provides a check-box option on the Pre-Processing
panel, Process Transport Properties; if this is checked, transport-data coefficient fitting is performed,
and a transport linkfile written.

Details on the transport data format, whether included in the Gas-Phase Kinetics input file or in a
transport properties database file, are provided in Transport Data Format (p. 91) .

Note:

If the Gas-Phase Kinetics input file includes transport properties data input, this data must
follow species data and precede reaction data.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
40 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

3.6. Reaction Mechanism Description

The reaction mechanism may consist of any number of chemical reactions involving the species named
in the species data. A reaction may be reversible or irreversible; it may be a three-body reaction with
an arbitrary third body and/or enhanced third-body efficiencies; it may have a Lindemann [5] (p. 369),
Troe [6] (p. 369) or SRI [7] (p. 369) pressure fall-off formulation; it may have an arbitrary pressure-depend-
ence defined by special fits or interpolation; it may involve a photon; and it may depend on a species
temperature other than that of the bulk gas. Pressure-dependent Reactions of the Chemkin-Pro Theory
Manual provides more detailed discussion of these different formulations. In this section, we describe
the rules and syntax needed to enter different types of reactions in the Gas-phase Kinetics input file.
The keywords for controlling these reaction parameters are described in Alphabetical Listing of Project
Input Keywords (p. 133) .

Reaction data must start with a line that contains the word REACTIONS (or REAC). The lines following
the REACTIONS line contain reaction descriptions, together with their Arrhenius rate coefficients. The
reaction description is composed of a reaction path, reaction rate coefficients, and (optionally) some
auxiliary information or keywords.

3.6.1. REACTIONS Line Options

On the same line as the REACTIONS word, you may specify units of the Arrhenius rate coefficients
(Equation 3.5 of the Chemkin-Pro Theory Manual ) followed by the word CAL/MOLE, KCAL/MOLE,
JOULES/MOLE, KJOULES/MOLE, KELVINS, or EVOLTS for E i, and/or MOLES or MOLECULES for A
i. If MOLECULES is specified, then the units for A i are cm, molecules, sec, and K.

Note:

If units are not specified, A i and E i must be in cm, mole, sec, K, and cal/mole, respectively.
Note that T is always in Kelvin. ANSYS Chemkin-Pro uses the thermal calorie, 4.184 Joules.

Table 3.4: Alphabetical Listing of REACTIONS-line Options for Gas-phase Kinetics Data

Keyword Definition
CAL/[MOLE] Reiterates the default units for all gas-phase reactions that follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes - Default units for E i are cal/mole.

EVOL[TS] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for parameters with energy units such
as E i.

Notes - Default units for E i are cal/mole.

JOUL[ES/MOLE] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for parameters with energy units such
as E i.

Notes - Default units for E i are cal/mole.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 41
Gas-phase Kinetics Input

Keyword Definition
KCAL[/MOLE] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for parameters with energy units such
as E i.

Notes - Default units for E i are cal/mole.

KELV[INS] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for parameters with energy units such
as E i.

Notes - Default units for E i are cal/mole.

KJOU[LES/MOLE] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for parameters with energy units such
as E i.

Notes - Default units for E i are cal/mole.

MOLEC[ULES] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for pre-exponential factors A i.

Notes - Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
MAXSP Increases the maximum number of reactants or products allowed in
a reaction. The number given by this keyword must be greater than
the default limit of 6. For example, REACTIONS MAXSP=11.

Notes -This keyword is available to both the gas-phase and surface

reaction mechanism.
MOLE[S] Supersedes the default units for all gas-phase reactions which follow
the REACTIONS header line for pre-exponential factors A i.

Notes - Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
USRPROD Indicates that the user will provide a user-written rate routine that
will supply all of the species net rates of production, overriding any
other reaction input in the Gas-phase Kinetics input file.

The net rate-of-production for all species will be obtained by calling

the user-supplied subroutine, CKUPROD. An optional slash(/)-delimited
integer parameter allows the user to select from more than one type
of rate formulation. Wherever the species production rates are required,
they will be obtained by calling the user-written subroutine called
CKUPROD. A template of CKUPROD is provided in the ANSYS
Chemkin-Pro installation, in the file cklib_user_routines.f located in the
directory user_subroutines. Information about how to compile and link
user routines into Chemkin-Pro is included in Chemkin-Pro Application
Programming Interface Manual.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
42 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Notes - USRPROD cannot be used in conjunction with USRPROG (p. 58)
(entered after a particular reaction).

Note:

This API does not support user-written programming, so you are cautioned to use the
CKUPROD user-routine feature at your own risk. Also, there are some features in ANSYS
Chemkin-Pro that will be incompatible with the global replacement of species rates of
production, such as sensitivity analysis and rate-of-production analysis. Such features will
return zero values when user-rate programming is encountered.

3.6.2. Reaction Data

Reaction Data follows the REACTIONS line and precedes an END statement that concludes the Reac-
tions Data section. Each reaction entry line is divided into two fields. The first contains the symbolic
description of the reaction path for that reaction while the second contains the Arrhenius rate coeffi-
cients. Both fields are format-free and blank spaces are ignored. Any line or portion of a line starting
with an exclamation mark (!) is considered a comment and is ignored. Blank lines are also ignored.

The reaction description, given in the first field, must be composed of the species symbols, coefficients,
delimiters, and any special symbols defined in Table 3.5: Reaction Data Criteria (p. 43) .

Table 3.5: Reaction Data Criteria

Species Symbols
Each species in a reaction is described with the unique sequence of characters
as they appear in the species data and the thermodynamic data (e.g., H2).
Coefficients
A species symbol may be preceded by an integer or real coefficient. The
coefficient has the meaning that there are that number of moles of the
particular species present as either reactants or products; e.g. 2OH, is
equivalent to OH + OH. Non-integer coefficients are allowed in Gas-phase
Kinetics input, but the element balance in the reaction must still be maintained.
Delimiters
+ A plus sign is the delimiter between each reactant species and each product
species.
= An equality sign is the delimiter between the last reactant and the first product
in a reversible reaction.
<=> An equality sign enclosed by angle brackets can also be used as the delimiter
between the last reactant and the first product in a reversible reaction.
=> An equality sign with an angle bracket on the right is the delimiter between
the last reactant and the first product in an irreversible reaction.
Special Symbols
+M An M as a reactant and product stands for an arbitrary third body. An M in the
reaction description indicates that a third body is participating in the reaction.
In a reaction containing an M, species can be specified to have enhanced third

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 43
Gas-phase Kinetics Input

Species Symbols
body efficiencies, in which case auxiliary information (described below) must
follow the reaction line. If no enhanced third body efficiencies are specified,
then all species act equally as third bodies and the effective concentration of
the third body is the total concentration of the mixture.
(+M) An M as a reactant and product surrounded by parentheses indicates that the
reaction is a pressure-dependent reaction, in which case auxiliary information
line(s) (described below) must follow the reaction to identify the fall-off
formulation and parameters. A species may also be enclosed in parenthesis.
Here, for example, (+H2O) indicates that water is acting as the third body in
the fall-off region, not the total concentration M.
E The symbol E as a reactant and/or product is used to represent an electron.
An electron is treated just like any other species, and is composed of the
element E, which must be declared as element data. If an E appears in any
reaction, then it must also be declared as a species in the species data.
! An exclamation mark means that all following characters are comments on
the reaction. For example, the comment may be used to give a reference to
the source of the reaction and rate data.

The second field of the REACTIONS line is used to define the Arrhenius rate coefficients A i, , and
E i, in that order, as given by Equation 3.5 of the Chemkin-Pro Theory Manual . At least one blank
space must separate the first number and the last symbol in the reaction. The three numbers must
be separated by at least one blank space, be stated in either integer, floating point, or "E" format (for
example, 123, 123.0 or 123E1), and have units associated with them.

Note:

Unless modified by options specified on the REACTIONS line or in Auxiliary Reaction

Keywords, the default units for A i are in cgs (cm, sec, K, mole), the exact units depending
on the reaction. The factor is dimensionless. The default units for the activation energies
are cal/mole.

Examples of reaction data are shown in Figure 3.4: Examples of Reaction Data (p. 44) .

Figure 3.4: Examples of Reaction Data

REACTIONS CAL/MOLE ! these are the default units for the reaction rates
H2 + O2 = 2OH 1.7E13 0 47780. ! Ref. 21
! H2 + O2 = OH + H 1.7E13 0 47780. ! same as previous reaction,
! commented to prevent a duplication error
H + O2 + M = HO2 + M 2.0E15 0.000 -870.
! H + O2 + M = HO2 2.0E15 0.000 -870.
! H + O2 = HO2 + M 2.0E15 0.000 -870.
OH+ + H + E = H2O 1.E19 0 0.0
O = O(*) 1.3E5 0 0
! photoactive reaction, represented without HV
0.5H2 + 0.5O2 = OH ! example of real coefficients
END ! END statement is optional; ! <eof> condition is equivalent

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
44 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Table 3.6: Summary of the Rules for Reaction Data (p. 45) is a summary of the reaction data rules.

Table 3.6: Summary of the Rules for Reaction Data

Rule Description
1 The first reaction line must start with the word REACTIONS (or REAC), and
may include units definition(s).
2 The reaction description can begin anywhere on the line. All blank spaces,
except those between Arrhenius coefficients, are ignored.
3 Each reaction description must have =, <=> or => between the last reactant
and the first product.
4 Each reaction description must be contained on one line.
5 Three Arrhenius coefficients must appear in order ( , , and ) on each
Reaction line, separated from each other and from the reaction description
by at least one blank space; no blanks are allowed within the numbers
themselves.
6 There cannot be more than six reactants or six products in a reaction.
7 Comments are any and all characters following an exclamation mark.
8 For best results an END statement should follow the reaction input.

3.6.3. Auxiliary Reaction Data

Auxiliary Reaction Data is entered in lines immediately following the Reaction Data for a specific re-
action path. The format of an auxiliary information line is a character-string keyword followed by a
slash-delimited (/) field, which begins and ends with a slash ( / ), and which contains an appropriate
number of parameters (either integer, floating point, or "E" format).

These data or keywords are used to indicate different reaction-rate expressions, units, pressure-de-
pendency, and other ways in which the reaction behavior may be modified. Table 3.8: Summary of
the Rules for Auxiliary Reaction Data (p. 60) provides detailed information about the meaning and
usage of each auxiliary keyword entry option for gas-phase reactions. Also, Figure 3.5: Examples of
Auxiliary Reaction Data (p. 59) provides some additional examples of reaction data.

Table 3.7: Alphabetical Listing of Gas-phase Reaction Auxiliary Keywords

Keyword Definition
<SpeciesName> Neutral Third Body Efficiency - If a reaction contains M as a reactant
and/or product, auxiliary information lines may follow the reaction line to
specify enhanced third-body efficiencies of certain species (that is, a ki,
Equation 3.19 of the Chemkin-Pro Theory Manual ). To define an enhanced
third body efficiency, the keyword is the species name of the third body,
and its one parameter is its enhanced efficiency factor. A species that acts
as an enhanced third body must be declared as a species. Examples of
third body efficiencies are shown in the first three reactions in
Figure 3.5: Examples of Auxiliary Reaction Data (p. 59) .
Parameters Optional/Reqd. Units Examples
Species name Required -- CO/1.87/

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 45
Gas-phase Kinetics Input

Keyword Definition
Stoichiometric Required -- CO/1.87/
coefficient
Reaction Ex- REACTIONS CAL/MOLE
ample
HCO+M=H+CO+M 0.250E+15
0.000 16802.000
! Warnatz

CO/1.87/ H2/1.87 CH4/2.81/

CO2/3./ H2O/5./
CHEB Chebyshev Polynomial Rate Expressions - Supersedes the default reaction
rate expression by a Chebyshev polynomial evaluation (see Equation 3.43
of the Chemkin-Pro Theory Manual ). CHEB must be followed by (slash
delimited) parameters; for the first CHEB, the first value is N, the number
of basis functions along the temperature axis; the second is M, the number
of basis functions along the pressure axis; and the remainder are the N x
M coefficients anm from Equation 3.41 in the order of a 11, a 12, ..., a 1 M,
a 21, a nm, in this or additional CHEB declarations.
Parameters Optional/Reqd. Units Examples
Number of Required -- CHEB / 7 3 -4.1624
temperature .9394 -.18563 12.438/
functions N
Number of Required -- CHEB / 7 3 -4.1624
pressure .9394 -.18563 12.438/
functions M
Chebyshev Required -- CHEB / 7 3 -4.1624
coefficients a .9394 -.18563 12.438/
Reaction Ex- C2H5 + O2 (+M) <=> C2H4E +
ample HO2 (+M) 1.00E+00 .000
0. ! mecon 7/97

CHEB/ 7 3 1.0216E+01 -
1.1083E+00 -1.9807E-01 7.8325E-01/

CHEB/ 1.1609E+00 1.1762E-01 -

9.5707E-02 1.0928E-01 1.1551E-01/

CHEB/ -8.0290E-02 -1.0978E-01

3.7074E-04 -1.4830E-02 -6.0589E-02/

CHEB/ -2.8056E-02 6.9203E-03 -

9.7259E-03 -1.3556E-02 7.6648E-03/

CHEB/ 6.6865E-03 -8.8244E-04/

Notes • More than one set of CHEB data can appear for
a given reaction, as many as required to input
exactly N x M + 2 values.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
46 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
• Pressure limits of the Chebyshev polynomial for
this reaction may be provided by keyword
PCHEB (p. 52) .

• Temperature limits of the Chebyshev polynomial

for this reaction may be provided by keyword
TCHEB (p. 55) .

COLLEFF Efficiency of Collision Frequency Expression - If a reaction is bimolecular

and the approximate collision diameters are known, then the collision
frequency efficiency expression can be used to calculate the reaction rate
constant.

The Arrhenius parameters for the correction factor are specified on the
reaction line. On the line following, the keyword COLLEFF is required to
tell the interpreter the type of reaction.

A+B<=>Products a b c

COLLEFF

In addition to the parameters for the correction factor a, b , and c, the

diameters for each reacting species must be specified. ANSYS Chemkin-Pro
uses the Lennard-Jones diameter as an approximation for the spherical
diameter of a species. The Lennard-Jones diameter is one of the inputs
read by the Transport Pre-Processor that are specified as outlined in
Transport Data Format (p. 91) .
Reaction Ex- C6H6 + C6H6 => C12H10 + H2 0.02 0
ample 0

COLLEFF
DUP Duplicate Reactions - Two or more reactions can involve the same set of
reactants and products, but proceed through distinctly different processes.
In these cases, it may be appropriate to state a reaction mechanism that
has two or more reactions that are the same, but have different rate
parameters. However, duplicate reactions are normally considered errors
by the Gas-phase Kinetics Pre-Processor. If the user requires duplication
(for example, the same reactants and products with different Arrhenius
parameters), the keyword DUP must follow the reaction line of each
duplicate reaction, including the first occurrence of the reaction that is
duplicated. For example, if the user wishes to specify different rate
expressions for each of two identical reactions, there must be two
occurrences of the DUP keyword, one following each of the reactions. No
auxiliary parameters are required. Examples are shown in
Figure 3.5: Examples of Auxiliary Reaction Data (p. 59) .
Reaction Ex- HO2+HO2=H2O2+O2
ample 4.20E14 0.0 11982

DUP

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 47
Gas-phase Kinetics Input

Keyword Definition
HO2+HO2=H2O2+O2
1.3E11 0.0 -1629

DUP
EXCI Energy Loss Parameter - Auxiliary data may be used to specify the energy
loss per reaction event by specifying the keyword EXCI, followed by the
value of the energy loss per event, in units of electron volts. This option
overrides the calculation of energy loss from the change in enthalpy
determined by the reaction description and the thermodynamic data of
the reactants and products. The option is useful in describing
electron-impact excitation reactions, for example, where the user does not
wish to keep track of the excited-species density, but wants to include the
energy loss to the electrons due to the excitation process. An example of
the use of EXCI is given in Figure 3.5: Examples of Auxiliary Reaction
Data (p. 59) . The EXCI keyword represents the parameter that is
used to describe inelastic collisions in Equation 8.143 of the Chemkin-Pro
Theory Manual for the electron balance in plasma simulations.
Parameters Optional/Reqd. Units Examples
Energy loss per Required electron- TDEP/E/ EXCI/11.60/
event
volts
Reaction Ex- E + AR => AR + E 2.235E16
ample 0.0 3.47E5

TDEP/E/ EXCI/11.60/

DUP
FIT1 Supersedes the default reaction rate expression by the reaction rate
described by Equation 3.50 of the Chemkin-Pro Theory Manual . FIT1 must
be followed by the four slash-delimited FIT1 parameters, bni.
Parameters Optional/Reqd. Units Examples
FIT1 parameters Required -- FIT1/33756 -1.695E8
b1 -b4 1.08E13 0.0/
Reaction Ex- E + O2 => O + O-
ample 4.60E-11 0.0 0.

TDEP/E/

FIT1/33756 -1.695E8 1.08E13 0.0/

FORD Forward Reaction Order Parameter - Supersedes the forward reaction
order for any species in the mechanism (with respect to species
concentration), regardless of whether the species appears as a reactant or
a product in the reaction. FORD (p. 48) is followed, in slash-delimited format,
by the species name and the new reaction order. This option overrides the
values of in Equation 3.4 of the Chemkin-Pro Theory Manual pertaining
to the particular species named on the line. The reaction order for all other
species maintain their default values.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
48 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Parameters Optional/Reqd. Units Examples
Species name Required -- FORD /Pt(S) 1.0/
Stoichiometric Required -- FORD /Pt(S) 1.0/
coefficient
Reaction Ex- JP10+14O2 => 10CO2 + 8H2O
ample 6.454323E+13 0.0
29188.8

FORD / JP10 1.153923 /

FORD / O2 0.738210 /

Notes Multiple occurrences of the FORD (p. 48) construct

may appear on the auxiliary line.
HIGH Defines the high-pressure limit for pressure-dependent chemically activated
bimolecular reactions (see Equation 3.26 of the Chemkin-Pro Theory Manual
). HIGH must be followed by the three slash-delimited high-pressure limit
Arrhenius parameters , , and , and the Arrhenius coefficients on
the reaction line represent the low-pressure limit Arrhenius parameters ,
, and .
Parameters Optional/Reqd. Units Examples
Pre-exponential Required Depends HIGH /6.85E-12 6.53
factor on -834./
reaction
Temperature Required -- HIGH /6.85E-12 6.53
exponent -834./
Activation energy Required cal/mole HIGH /6.85E-12 6.53
-834./
Reaction Ex- C2H5+O2(+M)= C2H4+HO2(+M) 1.41E7
ample 1.09 -1975.

HIGH/6.85E-12 6.53 -834./

TROE/0.45 1.E-10 1.E10/

H2/2/ CO/2/ CO2/3/ H2O/5/

Notes • Required when SRI (p. 55) or TROE (p. 56) is
present

• Additional pressure-dependency parameters may

be provided by keywords SRI (p. 55) or
TROE (p. 56).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 49
Gas-phase Kinetics Input

Keyword Definition
• If no additional parameters, the Lindemann
formulation is applied.

JAN Optional Rate Fit Expressions - Supersedes the default reaction rate
expression by a Janev-Langer reaction rate (see Equation 3.49 of the
Chemkin-Pro Theory Manual ). JAN must be followed by the nine
slash-delimited Janev-Langer rate parameters, bni.
Parameters Optional/Reqd. Units Examples
Janev-Langer Required eV JAN / -19.73476
parameters b1 - 3.992702 -1.773436
b9 0.5331949 -0.1 0.02
-0.002 8.E-5 -2.E-6/
Reaction Ex- H* + E = H+ + 2E 1.0
ample 0.0 0.0

JAN / -19.73476 3.992702 -1.773436

0.5331949 -0.1 0.02 -0.002 8.E-5 -
2.E-6/
Notes • If fewer than 9 parameters are required for the
fit, the user must provide zeros for the remainder
of the parameters.

• The Janev rate expression was originally

designed for usage with plasmas, and the
temperature unit is eV (that is, electron-volt).
When the rate is calculated, the system
temperature is first converted to eV. For
temperatures in kelvin, it will be T/11595 in eV.
Therefore the temperature needs to be in eV
when fitting the JAN rate coefficients, while
other reactions in the mechanism still use
temperature in K.

LOW Defines the low-pressure limit for pressure-dependent unimolecular fall-off

reactions (see Equation 3.25 of the Chemkin-Pro Theory Manual ). LOW must
be followed by the slash-delimited low-pressure limit Arrhenius parameters
, , and , and the Arrhenius coefficients on the reaction line represent
the three high-pressure limit Arrhenius parameters , , and .
Parameters Optional/Reqd. Units Examples
Pre-exponential Required depends LOW /1.73E69 -15.07
factor on 60491./
reaction
Temperature Required -- LOW /1.73E69 -15.07
exponent 60491./
Activation energy Required cal/mole LOW /1.73E69 -15.07
60491./

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
50 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Reaction Ex- O+CO(+M)<=>CO2(+M) 1.800E+10 .000
ample 2385.00

LOW/ 6.020E+14 .000 3000.00/

Notes • Required when SRI (p. 55) or TROE (p. 56) is
present

• Supplemental pressure-dependency parameters

may be provided by keywords SRI (p. 55) or
TROE (p. 56).

• If no additional parameters, the Lindemann

formulation is applied.

LT Landau-Teller Reactions - Supersedes the default reaction rate expression

by the Landau-Teller reaction rate (see Equation 3.47 of the Chemkin-Pro
Theory Manual ). LT must be followed by the two slash-delimited
Landau-Teller reaction rate parameters Bi and Ci.
Parameters Optional/Reqd. Units Examples
Landau-Teller Required -- LT /-67 62.1/
parameter B i
Landau-Teller Required -- LT /-67 62.1/
parameter C i
Reaction Ex- H2(1)+H2O(000)=H2(0)+H2O(001)
ample 2.89E15 0 0

LT / -67 62.1/

Notes If explicit REV (p. 53) parameters are given for the
reaction, then explicit reverse Landau-Teller
parameters must also be given by keyword
RLT (p. 54).
MOME Plasma Momentum-Transfer Collision Frequency Options - Indicates
that the reaction parameters describe the momentum-transfer collision
frequency for electrons. This keyword requires no supplemental data, but
changes the treatment of the reaction-rate coefficients. The option causes
the reaction to be flagged as an electron momentum-transfer reaction, and
assumes that the reaction rate constant is in units of cm3 /mole-s or cm3
/molecule-s, depending on the units specified in the REACTIONS statement.
These reactions are treated as special cases when Gas-phase Kinetics
subroutines evaluate reaction rates-of-progress, as described in Rates of
Creation and Destruction of Species of the Chemkin-Pro Theory Manual .
Reaction Ex- E + AR* => E + AR* 1.0502E-08
ample 2.5929E-01 1.7464E+04

TDEP/E/

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 51
Gas-phase Kinetics Input

Keyword Definition
MOME
Notes These options would generally not be used (or
would be ignored) with any of the standard ANSYS
Chemkin-Pro reactor models; they are there for
users who may be incorporating Chemkin-Pro into
a multi-dimensional plasma simulation user
program.
PCHEB Supersedes the default pressure limits for a Chebyshev polynomial rate
expression (see Equation 3.42 of the Chemkin-Pro Theory Manual ). PCHEB
must be followed by the two slash-delimited values Pmin and Pmax.
Parameters Optional/Reqd. Units Examples
Minimum Required atm PCHEB / 1.0 100.0/
pressure Pmin
Maximum Required atm PCHEB / 1.0 100.0/
pressure Pmax
Reaction Ex- C2H5+O2(+M)=C2H4E+HO2 (+M) 1.0
ample 0.0 0.0

LOW / 1.0 0.0 0.0 /

PCHEB / 1.0 100.0/

CHEB/ 7 3 10.216 -1.1083

-0.19807 0.78325/

CHEB/ 1.1609 0.1.1762 -0.095707

0.10928 0.11551/

CHEB/ -0.08029 -0.10978 3.7074E-

04 -0.01483 -0.060589/

CHEB/ -0.028056 6.9203E-03 -

9.7259E-03 -0.013556 7.6648E-03/

CHEB/ 6.6865E-03 -8.8244E-04/

Notes • The default Chebyshev polynomial pressure
limits are Pmin=0.001, Pmax=100.

• Chebyshev polynomial parameters must be

provided by use of keyword CHEB (p. 46).

• Default Chebyshev polynomial temperature

limits may be superseded by keyword
TCHEB (p. 55).

PLOG Pressure Dependence Through Logarithmic Interpolation - Provides a

general-purpose way of describing pressure-dependent reaction rates.
Using the PLOG keywords, you can enter any number of sets of Arrhenius

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
52 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
reaction-rate coefficients at different reactor pressures. The PLOG data will
override the Arrhenius coefficients provided on the reaction line. The PLOG
keyword must be followed by the slash-delimited values for the pressure
at which the reaction rates are given and the three Arrhenius parameters,
, , and , for that pressure. Multiple PLOG entries can be provided,
but they must be included in ascending order of pressure. See the ANSYS
Chemkin-Pro Theory Manual, General Pressure Dependence Using
Logarithmic Interpolation , General Pressure Dependence Using Logarithmic
Interpolation .
Parameters Optional/Reqd. Units Examples
Pressure atm PLOG /0.03947
2.9512E+09 1.28
13474./
Pre-exponential Depends PLOG /0.03947
factor on 2.9512E+09 1.28
reaction 13474./
Temperature -- PLOG /0.03947
exponent 2.9512E+09 1.28
13474./
Activation energy cal/mole PLOG /0.03947
2.9512E+09 1.28
13474./
Reaction Ex- H2CCCH+H=C3H2(S)+H2 2.9512E+09
ample 1.28 13474.

PLOG /0.03947 2.9512E+09 1.28

13474./

PLOG /1. 1.0965E+10 1.13

13929./

PLOG /10. 3.3113E+13

0.195 17579./

PLOG /100. 3.3113E+13 0.195

17579./
Notes There should not be more than one PLOG entry
for the same pressure for a reaction. However, you
can use the DUPLICATE option to have two
reactions that are the same and that both use
PLOG entries; in this case the resulting
reaction-rates will be summed as is the usual case
for DUPLICATE reactions.
REV Reverse Rate Parameters - Supersedes the reverse rates that would
normally be computed through the equilibrium constant, Equation 3.6 of
the Chemkin-Pro Theory Manual . REV must be followed by the three

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 53
Gas-phase Kinetics Input

Keyword Definition
slash-delimited Arrhenius coefficients ( , , and ) to specify the reverse
rate.
Parameters Optional/Reqd. Units Examples
Pre-exponential depends REV / 6.61E-14 0.0
factor on 9561./
reaction
Temperature -- REV / 6.61E-14 0.0
exponent 9561./
Activation energy cal/mole REV / 6.61E-14 0.0
9561./
Reaction Ex- C2F4 + M = CF2 + CF2 + M
ample 1.126E-07 0. 27528.0

REV / 9.381E-14 0. 31404.1 /

RLT Supersedes the default reverse reaction rate expression by the Landau-Teller
reaction rate (see Equation 3.47 of the Chemkin-Pro Theory Manual ). RLT
must be followed by the two slash-delimited Landau-Teller reaction rate
parameters Bi and Ci.
Parameters Optional/Reqd. Units Examples
Landau-Teller Required -- RLT /-67 62.1/
parameter B i
Landau-Teller Required -- RLT /-67 62.1/
parameter C i
Reaction Ex- H2(1)+H2O(000)=H2(0)+H2O(001)
ample 2.89E15 0 0

RLT / -67 62.1/

Notes • Required when the combination of LT (p. 51)

and REV (p. 53) keywords is present.

• If explicit REV (p. 53) parameters are given for

the reaction, then explicit reverse Landau-Teller
parameters must also be given by keyword RLT.

RORD Reverse Reaction Order Parameter - Supersedes the reverse reaction

order for any species in the mechanism (with respect to species
concentration), regardless of whether the species appears as a reactant or
a product in the reaction. RORD must be followed by the slash-delimited
species name and the new reaction order, and supersedes the values of
in Equation 3.4 of the Chemkin-Pro Theory Manual pertaining to the
particular species named on the line; the reaction order for all other species
maintain their default values. Multiple occurrences of the RORD construct
may appear on the auxiliary line.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
54 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Parameters Optional/Reqd. Units Examples
Species name Required -- RORD /OH 2.0/
Stoichiometric Required -- RORD /OH 2.0/
coefficient
Reaction Ex- H2+O2=2OH
ample 0.170E+14 0.00 47780

RORD /OH 2.0/

Notes See also FORD (p. 48).
SRI Defines the SRI pressure-dependent reaction rate (see Equation 3.34 of the
Chemkin-Pro Theory Manual ). SRI must be followed by either three, or
five, slash-delimited parameters a, b, c, d, and e. The fourth and fifth
parameters are optional and if omitted, they are by default d =1 and e =0.
Parameters Optional/Reqd. Units Examples
SRI reaction rate Required -- SRI /0.45 797. 979. 1.0
parameters a - 0.0/
e
Reaction Ex- CH3+H(+M) = CH4(+M) 6.0E16
ample -1.0 0

LOW/8.0E26 -3.0 0/

SRI/0.45 797.0 979.0/

H2/2/ CO/2/ CO2/3/ H2O/5/

Notes • Additional SRI parameters are required, by use
of keywords LOW (p. 50) or HIGH (p. 49).

TCHEB Supersedes the default temperature limits for a Chebyshev polynomial rate
expression (see Equation 3.41 of the Chemkin-Pro Theory Manual ). TCHEB
must be followed by the slash-delimited values, Tmin and Tmax.
Parameters Optional/Reqd. Units Examples
Minimum Required K TCHEB / 300.0 2500./
temperature Tmin
Maximum Required K TCHEB / 300.0 2500./
temperature
Tmax
Reaction Ex- C2H5+O2(+M)=C2H4E+HO2 (+M) 1.0
ample 0.0 0.0

LOW / 1.0 0.0 0.0 /

TCHEB / 300. 2500./

CHEB/ 7 3 10.216 -1.1083

-0.19807 0.78325/

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 55
Gas-phase Kinetics Input

Keyword Definition
CHEB/ 1.1609 0.1.1762 -0.095707
0.10928 0.11551/

CHEB/ -0.08029 -0.10978 3.7074E-

04 -0.01483 -0.060589/

CHEB/ -0.028056 6.9203E-03 -

9.7259E-03 -0.013556 7.6648E-03/

CHEB/ 6.6865E-03 -8.8244E-04/

Notes • The default Chebyshev polynomial temperature
limits are Tmin=300, Tmax=2500.

• Required Chebyshev polynomial parameters

must be provided by use of keyword
CHEB (p. 46).

• Supplemental Chebyshev polynomial pressure

limits may be provided by use of keyword
PCHEB (p. 52).

TDEP Species Temperature Dependence - Causes the reaction rate constant to

be evaluated using the specified species temperature and the rate
parameters given in the reaction data. In the case when there is more than
one temperature defined in the system, the Application must call the
Gas-phase Kinetics subroutine CKKTFL to indicate which temperature in
the temperature array corresponds to each species. Examples of the TDEP
input are shown in Figure 3.5: Examples of Auxiliary Reaction Data (p. 59)
.
Parameters Optional/Reqd. Units Examples
Species name Required -- TDEP/E/
Keyword Usage E + CL2 => CL- + CL 5.8901E-09 -
2.5619E-01 1.5834E+04

TDEP/E/
TROE Defines the Troe pressure-dependent reaction rate (see Equation 3.33 of
the Chemkin-Pro Theory Manual ). TROE must be followed by the
slash-delimited 3 or 4 parameters α, T ***, T *, and T **; the fourth parameter
is optional and if omitted, the last term in Equation 3.33 is not used.
Parameters Optional/Reqd. Units Examples
Required Depends TROE /0.5336 629.2
on 2190. 626.5/
reaction
T*** Required K TROE /0.5336 629.2
2190. 626.5/
T* Required K TROE /0.5336 629.2
2190. 626.5/

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
56 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
T** Optional K TROE /0.5336 629.2
2190. 626.5/
Reaction Ex- C2H5+O2(+M)= C2H4+HO2(+M) 1.41E7
ample 1.09 -1975.

HIGH/6.85E-12 6.53 -834./

TROE/0.45 1.E-10 1.E10/

H2/2/ CO/2/ CO2/3/ H2O/5/

Notes Other required TROE parameters must be provided
by use of keywords LOW (p. 50) or HIGH (p. 49).
UNITS Reaction Units - Supersedes the current units for a particular reaction rate
fit that may differ from the default units specified for other reaction
expressions in the chemistry mechanism. UNITS must be followed by the
slash-delimited character-string string, where string is one of the following:
EVOL[TS], KELV[INS], CAL/[MOLE], KCAL[/MOLE], JOUL[ES/MOLE],
or KJOU[LES/MOLE] for parameters with energy units such as E i, or
MOLES or MOLEC[ULES] for pre-exponential factors A i, where the letters
in brackets are optional. The inclusion of MOLEC[ULES] would indicate
that the reaction rate expression is in units of molecules/cm3 rather than
mole/cm3. The UNITS auxiliary keyword allows only one string parameter,
but the user can repeat the UNITS as many times as needed for a given
reaction.
Parameters Optional/Reqd. Units Examples
Reaction units Required -- UNITS /MOLECULES/
character string
Reaction Ex- CF3+ + E + #WSIO2(B) => #SIO2 +
ample CF3 0.33 0.0 0.0

BOHM !

YIELD /0.01 20. 0.5 1.0/

UNITS/EVOLTS/
Notes • Default units for A i are cgs (cm, sec, K, mole),
the exact units depending on the order of the
reaction.

• Default units for E i are (cal/mole).

• If any of the units strings are given on the REAC

TIONS header line, it applies to all reactions,
but may be superseded for a particular reaction
by the auxiliary UNITS keyword

• Even if the default energy units are changed by

giving the UNITS keyword, the temperature

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 57
Gas-phase Kinetics Input

Keyword Definition
appearing in the Arrhenius expression of
Equation 3.5 of the Chemkin-Pro Theory Manual
is still in Kelvins.

USRPROG Optional User Rate Subroutine CKUPROG - The net rate-of-progress

for the reaction will be obtained by calling a user-supplied subroutine,
CKUPROG. An optional slash(/)-delimited integer parameter allows the user
to select from more than one type of rate formulation. Wherever the net
reaction rate is required, it will be obtained by calling the user-written
subroutine. A template of CKUPROG is provided in the ANSYS Chemkin-Pro
installation, in the file cklib_user_routines.f located in the directory
user_routines. Information about how to compile and link user routines
into Chemkin-Pro is included in Chemkin-Pro Application Programming
Interface Manual.
Parameters Optional/Reqd. Units Examples
Rate formulation Optional -- USRPROG /1/
type
Reaction Ex- H2+O2=>2OH 1.7E13 0.0
ample 47780.

USRPROG/1/
Notes • USRPROG applies only to irreversible reactions,
and cannot be used in conjunction with USR
PROD (entered on the REACTIONS header line).

XSMI Flags a reaction as representing collision cross-section information for the

determination of ion momentum-transfer collision frequencies in a plasma
simulation. No auxiliary parameters are required. The evaluated rate-constant
is assumed to be in cm2, and is left as such when Gas-phase Kinetics
subroutines evaluate rates of progress for other reactions. For more detail,
see Rates of Creation and Destruction of Species of the Chemkin-Pro Theory
Manual . Examples are given in Figure 3.5: Examples of Auxiliary Reaction
Data (p. 59) .
Reaction Ex- CL+ + CL => CL+ + CL
ample 1.03E-13 -0.5 0.0

TDEP/CL+/

XSMI !momentum-transfer x-sec

Notes • These options would generally not be used (or
would be ignored) with any of the standard
ANSYS Chemkin-Pro reactor models; they are
there for users who may be incorporating
Chemkin-Pro into a multi-dimensional plasma
simulation user program.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
58 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Figure 3.5: Examples of Auxiliary Reaction Data

REACTIONS CAL/MOLE ! these are the default units for the reaction rates
HCO+M=H+CO+M 0.250E+15 0.000 16802.000 ! Warnatz
CO/1.87/ H2/1.87 CH4/2.81/ CO2/3./ H2O/5./

H+C2H4(+M)=C2H5(+M) 0.221E+14 0.000 2066.000 ! Michael

LOW / 6.369E27 -2.76 -54.0 / !Lindemann fall-off reaction
H2/2/ CO/2/ CO2/3/ H2O/5/ ! enhanced third-body efficiencies

CH3+CH3(+M)=C2H6(+M) 9.03E16 -1.18 654.

LOW / 3.18E41 -7.03 2762 /
TROE / 0.6041 6927. 132. / ! TROE fall-off reaction, with 3 parameters
H2/2/ CO/2/ CO2/3/ H2O/5/ ! enhanced third-body efficiencies

CH3+H(+M)=CH4(+M) 6.0E16 -1.0 0.0

LOW / 8.0E26 -3.0 0.0/
SRI / 0.45 797. 979. / ! SRI fall-off reaction
H2/2/ CO/2/ CO2/3/ H2O/5/ ! enhanced third-body efficiencies

CH3+CH3(+M)=H + C2H5(+M) 4.989E12 0.099 10600.0 ! Stewart

HIGH/ 3.80E-7 4.838 7710. / ! Chemically activated reaction
SRI / 1.641 4334 2725 / ! SRI pressure dependence

CH4+H=CH3+H2 1.25E14 0 1.190E4 ! Westbrook

REV / 4.80E12 0 1.143E4 /

! The following two reactions are acceptable duplicates:

H2+O2 = 2OH 1.7E13 0 47780

DUPLICATE
H2+O2 = 2OH 1.0E13 0 47000.
DUPLICATE

H2(1)+H2O(000)=H2(0)+H2O(001) 2.89E15 0 0
LT / -67 62.1/ ! Landau-Teller reaction

! The following is a Chebyshev polynomial rate description

C2H5 + O2 (+M) <=> C2H4E + HO2 (+M) 1.00E+00 .000 0. ! Bozzelli

TCHEB/ 300 2500/ PCHEB/1 100/
CHEB/ 7 3 1.0216E+01 -1.1083E+00 -1.9807E-01 7.8325E-01/
CHEB/ 1.1609E+00 1.1762E-01 -9.5707E-02 1.0928E-01 1.1551E-01/
CHEB/ -8.0290E-02 -1.0978E-01 3.7074E-04 -1.4830E-02 -6.0589E-02/
CHEB/ -2.8056E-02 6.9203E-03 -9.7259E-03 -1.3556E-02 7.6648E-03/
CHEB/ 6.6865E-03 -8.8244E-04/

! The following reactions allow plasma kinetics descriptions

E + E + AR+ <=> AR + E 1.414E+39 -4.500 0.00 ! Mansbach & Keck
TDEP/E/ REV/6.807E+31 -3.0 364218./ !electron temperature dependence

E + AR => AR + E 4.9E-7 0.162 8.7634E3

TDEP/E/ MOME !Momentum-transfer collision frequency
UNITS/KELVIN/

AR+ + AR => AR+ + AR 1.E-16 0.0 0.0 !units of cm^2

XSMI !Ion momentum-transfer collision cross-section

E + AR => AR + E 2.235E16 0.0 3.47E5

TDEP/E/ EXCI/11.60/ ! metastable excitation reaction
DUP
H2O+H = OH+H2 0.117E+10 1.30 3626
FORD /H2O 1.1/

END !END line is optional

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 59
Gas-phase Kinetics Input

3.6.3.1. Problems Having No Reactions

In some problems only information about the elements and species is needed (for example,
chemical equilibrium computations). For these it is not necessary to include reaction data. The
Gas-phase Kinetics Pre-processor will create the Linking File (for example, chem.asc), but it will not
contain any reaction information. Therefore, no subroutines in the Gas-phase Kinetics Subroutine
Library that deal with chemical reactions (for example, chemical production rates) may be used.

Table 3.8: Summary of the Rules for Auxiliary Reaction Data (p. 60) summarizes the rules for auxiliary
reaction data.

Table 3.8: Summary of the Rules for Auxiliary Reaction Data

Rule Description
1 Auxiliary information lines may follow reaction lines that contain an M to
specify enhanced third-body efficiencies, a reversible reaction to specify the
reverse rate parameters explicitly, or any reaction that specifies Landau-Teller
parameters. Auxiliary information must follow any duplicate reactions as well
as all reactions that indicate pressure-dependent behavior by (+M) (that is,
provide fall-off parameters).
2 A species may have only one enhanced third body efficiency associated with
it in any one reaction.
3 Only one radiation wavelength may be declared in a reaction.
4 The order in which the enhanced third body declarations are given is the
order in which arrays of enhanced third body information are referenced in
the subroutine package.
5 There cannot be more than ten enhanced third bodies in a reaction.
6 Keyword declarations may appear anywhere on the line, in any order.
7 Any number of keywords may appear on a line and more than one line may
be used; however, a keyword and its parameter(s) must appear on the same
line.
8 Keyword declarations that appear on the same line must be separated by at
least one blank space.
9 Any blank spaces between a keyword and the first slash are ignored and any
blanks between the slashes and parameter(s) are also ignored. However, no
blank spaces are allowed within a keyword or a parameter.
10 All characters following an exclamation mark are comments.
11 In ion momentum-transfer collision cross-section reactions there must be
exactly two reactant species, one of which must be an ion.
12 In electron momentum-transfer collision frequency reactions, there must be
exactly two reactant species, one of which must be the electron.

3.6.4. Error Checks

The Gas-phase Kinetics Pre-processor checks each input line for proper syntax and writes diagnostic
messages on logical file LOUT if errors are encountered. If an error condition occurs, the Pre-processor
continues to read and diagnose the input, but an error flag is written to the Linking File and the Gas-

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
60 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

phase Kinetics subroutine CKINIT will not initialize the work arrays. Therefore, the input must be error
free before any of the Gas-phase Kinetics subroutines can be called. The possibilities for an error
condition are listed Table 3.9: Error Checks (p. 61) .

Table 3.9: Error Checks

Data Type Possible Errors

Element Data Atomic weight for an element or isotope is not declared, and
the element is not found in the Pre-processor’s database.
Atomic weight has been declared, but not enclosed by two
slashes (/).
If an element is declared twice, a diagnostic message is printed,
but the duplicate is simply eliminated from consideration and
is not considered a fatal error.
Species Data If a species is declared twice, a diagnostic message is printed,
but the duplicate is eliminated from consideration and is not
considered a fatal error.
No thermodynamic data have been found for a declared
species.
Thermodynamic Data Thermodynamic data are format sensitive and therefore
provide possibilities for error if not formatted exactly as
described by Table 2.1: Summary of the Rules for
Thermodynamic Data (p. 4) .
An element in the thermodynamic data for a declared species
has not been included in the element data.
With the THERMO ALL option, line 2 (Table 2.1: Summary of
the Rules for Thermodynamic Data (p. 4) ) is not found.
Reaction Data A delimiter =>, <=>, or = between the reactants and the
products is not found.
Three Arrhenius parameters are not found.
Reactants and/or products have not been properly delineated
by a plus sign (+).
A species as a reactant or product has not been declared in
the species data.
The reaction does not balance in elements.
The reaction does not balance in electronic charge.
A reaction is a duplicate not declared by the auxiliary data
keyword DUP.
A third-body species enclosed in parentheses in a fall-off
reaction appears as reactant or product, but not both.
A species is a third-body in a fall-off reaction, and +M also
appears in the reaction.
More than one +M or third body appear as reactants and/or
products.
There are more than six reactants or six products.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 61
Gas-phase Kinetics Input

Data Type Possible Errors

Auxiliary Reaction Data There is an unknown or misspelled keyword or enhanced
third-body species name.
Parameters for a keyword are not enclosed in slashes.
The wrong number of parameters appear for a keyword.
There are duplicate keywords for a reaction.
LOW, HIGH, TROE, SRI, PCHEB, TCHEB, or CHEB are found
after a reaction that did not have a species or M in
parentheses.
LOW, HIGH, or CHEB is not found after a pressure-dependent
reaction.
A combination of TROE, SRI, CHEB and/or PLOG is found.
LT and REV are found for a Landau-Teller reaction, but RLT
is not found.
LT is given for a fall-off reaction.
There are more than ten enhanced third bodies.
There are more than or less than two reactants specified with
XSMI or MOME keywords.
An ionic species is not specified as a reactant with the XSMI
keyword.
The electron is not a reactant when using the MOME keyword.
USRPROG given for a USRPROD mechanism.
USRPROG given for a reversible reaction.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
62 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 4: Surface Kinetics Input
The Surface Kinetics input file provides symbolic description of a surface reaction mechanism. Pre-pro-
cessing this file requires obtaining information stored in the Gas-phase Kinetics linking file (for example,
chem.asc) that was created from the gas-phase mechanism associated with the chemistry set. Pre-pro-
cessing the Surface Kinetics input file results in the creation of an additional linking file (for example,
surf.asc) that contains information about the surface mechanism and the species it involves. The inform-
ation in the Surface Kinetics Linking File is subsequently accessed by the initialization routine in the
Surface Kinetics Subroutine Library to store information in memory during a reacting-flow simulation.
This stored information is then used to call other routines in the Surface Kinetics Subroutine Library to
provide information on thermodynamic properties and chemical production rates.

The Surface Kinetics input includes information on surface sites (phases), surface species, bulk phases,
bulk species, thermodynamic data, and the reaction mechanism. The order of data entry in the Surface
Kinetics input file is: material name, site data, bulk data, thermodynamic data, reaction data, and a ma-
terial-end statement. All input data is optional, but species included in reaction strings must be declared
as site or surface species (or as gas species in the Gas Kinetics input file) and must have associated
thermodynamic data included either directly in the Surface Kinetics input file or in a thermodynamic
database file (for example, therm.dat). Such sets of information can be repeated for any number of dif-
ferent materials within the same Surface Kinetics input file. With the exception of the thermodynamic
data, all input is format free. The syntax and rules for all of the data input is described in this chapter.
The auxiliary keywords for surface reactions are described in Table 4.6: Alphabetical Listing of Surface
Reaction Auxiliary Keywords (p. 75) and the options for specifying units on the REACTIONS line are
described in Table 4.3: Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data (p. 68).
Alphabetical Listing of Project Input Keywords (p. 133) describes the meaning and usage of each keyword
entry that may be included as part of a Reactor Model input file.

Note:

The Surface Kinetics Input File allows 259 columns for the presentation of the input data.

4.1. Material Declaration

Entirely different surface reaction mechanisms (that is, with different surface and bulk phases and species,
and different surface reactions) can be specified in the same Surface Kinetics input file through the use
of multiple materials. At the beginning of each separate portion of the input file corresponding to a
given material, the user gives an input line with the keyword MATERIAL followed by an optional space-
delimited material name. If no name for the material is supplied, a default name MATERIAL n is
provided, where n is the number of the material (for example, MATERIAL2 for the second material
given in an input file). An example of the usage of multiple materials is given in Figure 4.1: Examples
of Material Declarations (p. 64) .

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 63
Surface Kinetics Input

Figure 4.1: Examples of Material Declarations

!---------------------GAS-PHASE KINETICS PRE-PROCESSOR INPUT------------------

ELEMENTS SI CL E AL
SPECIES E CL2+ CL+ SICL4 SICL2 CL

NOTE THAT ABOVE IS A CHEM.INP FILE, WHILE BELOW IS A SURF.INP FILE.

!---------------------------SURFACE KINETICS PRE-PROCESSOR INPUT--------------

MATERIAL WAFER
SITE/POLY/ SDEN/2.25e-9/
SI(S) SICL(S) SICL2(S) SICL3(S)
END
BULK SI(B)/2.33/
REACTIONS MWOFF
CL + SI(S) => SICL(S) 1.0 0.0 0.0
STICK
E + CL2+ + 2SI(S) => 2SICL(S) 0.4 0.0 0.0
BOHM
E + CL+ + SICL3(S) + SI(B) => SICL4 + SI(S) 0.50 0.0 0.0
BOHM
ENRGDEP/1. 0.5 1.0/ UNITS/EVOLT/
E + CL+ + #SICL3(S) + #SI(B) + SICL(S) &
=> SICL2(S) + #SICL2 + #SICL(S) 0.50 0.0 0.0
BOHM
YIELD/0.0712 1.21 0.5 1.0/ UNITS/EVOLT/
! /A Eth[eV] a b / for #=A(Ei^a-Eth^a)^b
END
MATERIAL WALL
SITE/METAL/ SDEN/2.25E-9/
AL(S) ALCL(S)
END
REACTIONS MWOFF
CL+ + E => CL 0.6 0.0 0.0
BOHM
CL + AL(S) => ALCL(S) 1.0 0.0 0.0
STICK
END

4.2. Site Data

Surface-phase species exist on sites, and a site and its species must be identified on one or more lines
of site data. The first line in a set of site data must start with the word SITE ; an optional name may
be associated with a site if it immediately follows SITE and is delimited by slashes(/). If no name for
the site is supplied, a default name SITE n is provided, where n is the number of a site (for example,
SITE2 for the second site type listed). Following SITE and/or the site name, the word SDEN and a
slash-delimited density (the standard state site density for this site, in mole/cm2) for the site is required.
The species that can reside on the site type are declared by a list of species symbols (names) on the
same line or on additional lines.

Note:

The name of a site species must not duplicate the name of a gas-phase species or a bulk
species, and must be unique among the site species for all materials.

An optional slash-delimited site occupancy number may follow a species name, that is, the number of
individual sites that this species occupies. (For example, a large chemical species might cover two or

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
64 of ANSYS, Inc. and its subsidiaries and affiliates.
 Site Data

more sites.) The default site occupancy for a surface species is 1. The sets of SITE data input can con-
tinue for as many site types as are needed.

Any set of up to sixteen upper- or lower-case characters can be used as a site name or species symbol.
In addition, each species must be composed of elements that have been identified in the Gas-phase
Kinetics Pre-processor and thus contained in the Gas-phase Kinetics Linking File. One of the purposes
of the site data is to define the order in which arrays of site species information are referenced in the
Surface Kinetics Subroutine Library.

Note:

Species symbols may not begin with a number, a plus sign (+), a pound sign (#), or an
equality sign (=), have imbedded blanks, or include a slash (/). An ionic species may end
with any number of plus or minus signs; an imbedded plus sign must be enclosed in paren-
theses.

Any line starting with or any portion of a line following an exclamation mark (!) is considered a comment
and will be ignored. Blank lines are also ignored. Figure 4.2: Examples of Site Data (p. 65) shows sample
site data. The rules for site data are summarized in Table 4.1: Summary of the Rules for Site Data (p. 65)
.

Figure 4.2: Examples of Site Data

SITE / PLANE / SDEN/1.04E-9/ ! PLANAR SITE

ASH(V) ! FIRST SPECIES ON PLANE SITE
ASH2(V) ASH3(V) H(S) CH3(V) AS(V) AS2(V)/2/
V ! EMPTY PLANAR SITE
END ! AN END STATEMENT IS OPTIONAL
SITE / LEDGE / SDEN/1.66E-10/ ! LEDGE SITE
GACH(L) ! FIRST SPECIES ON LEDGE
DMG(L)/2/ ! THIS SPECIES OCCUPIES 2 SITES
L ! EMPTY LEDGE SITE
SITE SDEN/1.0E-10/ GA(S) ! SITE WITH ONLY ONE SPECIES
! SITE NAME NOT INCLUDED

Table 4.1: Summary of the Rules for Site Data

Rule Description
1 Site data must start with a line containing the word SITE, followed by an
optional slash-delimited name (that is, SITE/ name /).
2 The standard state site density is required as a slash-delimited number (in
mole/cm2) following the word SITE and/or the site name, and preceded by
the word SDEN.
3 The site density is followed by one or more site species name declarations.
Declaring a site with no site species is an error.
4 Site and species names are composed of up to sixteen upper- or lower-case
character symbols. The names cannot begin with the characters +, =, #, or a
number; an ionic species name may end with one or more + or - signs; an
embedded plus sign must be enclosed in parentheses (+). Names cannot
include a slash (/).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 65
Surface Kinetics Input

Rule Description
5 All species names should be unique; duplicate species names will be ignored
and a warning issued. A species name may not duplicate a name of a
gas-phase species, another surface species, or a bulk species.
6 A site name must not duplicate the name of any other phase (gas, surface
site, or bulk phase).
7 Each surface species that subsequently appears in a surface reaction must
have been declared in this section.
8 A site species name may appear anywhere on the line.
9 A site species may have a slash-delimited site occupancy (the number of sites
that this species occupies on the surface) following the species name.
10 A species name declaration that begins on one line may not continue to the
next line (that is, do not break a species name into two lines).
11 There may be more than one set of SITE data.
12 All characters on a line following an exclamation mark are considered
comments.
13 SITE data are not required.

4.3. Bulk Data

A set of bulk data may consist of one or more condensed-phase species. The first line in a set of bulk
data must start with the word BULK and may be followed by an optional slash-delimited name for the
bulk phase. If a name is not supplied for bulk phase n, then the name BULKn is supplied. Bulk species
are declared by a list of unique species symbols (names) on the same line or on additional lines. An
optional slash-delimited density (in g/cm3) may follow a species name. If no density is supplied, the
unphysical value of -1.0 is stored as a flag. The rules for bulk species symbols (names) are essentially
the same as those for site species. Figure 4.3: Examples of Bulk Data (p. 67) shows sample bulk data.
The rules for bulk data are summarized in Table 4.2: Summary of the Rules for Bulk Data (p. 66) .

Table 4.2: Summary of the Rules for Bulk Data

Rule Description
1 Bulk data must start with a line containing the word BULK, and may be
followed by a slash-delimited name for the bulk phase (that is, BULK/ name
/).
2 The BULK declaration and/or bulk name must be followed by one or more
bulk species declarations. Declaring a bulk phase with no bulk species is an
error.
3 Bulk and bulk species names are composed of up to sixteen upper- or
lower-case character symbols. The names cannot begin with the +, =, #, or a
number; an ionic species name may end with one or more + or - signs; an
embedded plus sign must be enclosed in parentheses (+). Names cannot
include a slash (/).
4 All species names should be unique; duplicate species names will be ignored
and a warning issued. A species name may not duplicate a name of a
gas-phase species, a surface species, or another bulk species.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
66 of ANSYS, Inc. and its subsidiaries and affiliates.
 Thermodynamic Data

Rule Description
5 All phase names must be unique. For example, a bulk phase name may not
duplicate the name of any other phase (gas, surface site, or bulk phase).
6 Each bulk species that subsequently appears in a surface reaction must have
been declared in this section.
7 A bulk species declaration may start anywhere on the line.
8 A bulk species name may be followed by an optional slash-delimited mass
density (in g/cm3).
9 A bulk species declaration that begins on one line may not continue to the
next line (that is, do not break species names into two lines).
10 There may be more than one set of BULK data.
11 All characters on a line following an exclamation mark are considered
comments and are ignored.
12 BULK data are not required.

Figure 4.3: Examples of Bulk Data

BULK / GA_RICH / GA2AS(1)/3.0/ GA3AS(1)/3.0/ END

!an END statement is optional
BULK / GA_RICH /
GA2AS(1)/3.0/
GA3AS(1)/3.0/
GA2AS(1)/2.0/ !THIS NAME IS A DUPLICATE AND WILL BE IGNORED
BULK AS(B) !BULK PHASE WITH NO NAME SUPPLIED
!ONLY ONE BULK SPECIES AND NO DENSITY SUPPLIED
END

4.4. Thermodynamic Data

Any chemical species that appears in a problem must have thermodynamic data associated with it. This
data is used in evaluation of thermodynamic properties ( entropy, enthalpy, heat capacity) and reverse
reaction rate constants through the equilibrium constant. Often thermodynamic data for a species, for
instance a surface species, is unknown. Such data can sometimes be calculated via theoretical techniques.
However, the user can work around the need for actual thermodynamic data for all species by making
the reactions irreversible. In this case, the user can supply " placeholder" thermodynamic data for the
surface species to satisfy the requirement.

Note:

If every reaction in the mechanism is either irreversible, or if Arrhenius rate parameters are
given explicitly for the reverse reaction, then the thermodynamic data for species are not
actually used for anything related to the kinetics. They may, however, be used in surface
heat balances if such are enabled for a particular reacting-flow problem.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 67
Surface Kinetics Input

The data may be extracted from a database file (e.g. therm.dat) and/or read directly from the Surface
Kinetics input file. Details on the thermodynamic data format, whether including in the Surface Kinetics
input file or in a thermodynamic database file, are provided in Thermodynamic Data Format (p. 3) .

Note:

When thermodynamic data is included in the Surface Kinetics Input file, it must immediately
follow phase (SITE and BULK) data.

4.5. Reaction Mechanism Description

The surface reaction mechanism may consist of any number of chemical reactions involving the solid
species named in the site and bulk data, as well as the gas-phase species declared in the Gas-phase
Kinetics input file. A reaction may be reversible or irreversible. Reaction data must start with a line
containing the word REACTIONS (or REAC). The lines following the REACTIONS line contain reaction
descriptions together with their Arrhenius rate coefficients. The reaction description is composed of
reaction data and perhaps optional auxiliary reaction data.

4.5.1. REACTIONS Line Options

On the same line as the REACTIONS word, you may define certain options that will apply globally
to all surface reactions. In some cases, Auxiliary Reaction Keywords given for a specific reaction may
override these global settings. A summary of the REACTIONS -line options are provided in
Table 4.3: Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data (p. 68).

Note:

Even if the default energy units are changed by giving one of these keywords, the temper-
ature appearing in the Arrhenius expression of Equation 3.5 , that is, in T raised to the
power and in the denominator of the activation energy term, is still in Kelvins.

Note:

If units are not specified, A i and E i are assumed to be in (cm, mole, sec, K) and cal/mole,
respectively.

Table 4.3: Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data

Keyword Definition
ATM Supersedes the default units for all surface reactions that follow the
REACTIONS header line for pre-exponential factors A i ; the units of
gas species are partial pressures in atm.

Notes

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
68 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
BAR Supersedes the default units for all surface reactions that follow the
REACTIONS header line for pre-exponential factors A i; the units of
gas species are partial pressures in bar.

Notes

Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
CAL/[MOLE] Re-iterates the default units for all surface reactions that follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

DYN[ES] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for pre-exponential factors A i; the units of
gas species are partial pressures in dyne/cm2.

Notes

Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
EVOL[TS] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

JOUL[ES/MOLE] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 69
Surface Kinetics Input

Keyword Definition
KCAL[/MOLE] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

KELV[INS]KC Supersedes the default units for all surface reactions which follow the
AL/MOLE REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

KJOU[LES/MOLE] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for parameters with energy units such as E
i.

Notes

Default units for E i are cal/mole.

MAXSP Increases the maximum number of reactants or products allowed in
a reaction. The number given by this keyword must be greater than
the default limit of 6. For example, REACTIONS MAXSP=11.

Notes

This keyword is available to both the gas-phase and surface reaction

mechanism.
MOLEC[ULES] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for pre-exponential factors A i.

Notes

Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
MOLE[S] Re-iterates the default units for all surface reactions which follow the
REACTIONS header line for pre-exponential factors A i.

Notes

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
70 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
MWOFF Turns off the Motz-Wise correction of Equation 4.15 of the Chemkin-Pro
Theory Manual for all sticking-coefficient reactions which follow the
REACTIONS header line.

Notes

By default, the Motz-Wise correction is off for all sticking coefficient

reactions; the default may be superseded for a particular
sticking-coefficient reaction by use of the auxiliary reaction keyword
MWOFF (p. 80) or MWON (p. 80).
MWON Turns on the Motz-Wise correction of Equation 4.15 of the Chemkin-Pro
Theory Manual for all sticking-coefficient reactions which follow the
REACTIONS header line.

Notes

By default, the Motz-Wise correction is off for all sticking coefficient

reactions; the default may be superseded for a particular
sticking-coefficient reaction by use of the auxiliary reaction keyword
MWOFF (p. 80) or MWON (p. 80) .
NONCON Allows non-conservation of sites in any surface reaction which follows
the REACTIONS header line. Normally, any reaction that does not
conserve the number of surface sites in each surface phase is
considered to be in error; the inclusion of NONCON on the REACTIONS
line supersedes that rule.

PAS[CALS] Supersedes the default units for all surface reactions that follow the
REACTIONS header line for pre-exponential factors A i ; the units of
gas species are partial pressures in pascals.

Notes

Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
SITE[FR] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for pre-exponential factors A i ; the units of
surface species are site fraction and the reaction rate unit is 1/sec.

Notes

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 71
Surface Kinetics Input

Keyword Definition
Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
TOR[R] Supersedes the default units for all surface reactions which follow the
REACTIONS header line for pre-exponential factors A i ; the units of
gas species are partial pressures in torr.

Notes

Default units for A i are cgs (cm, sec, K, mole), the exact units
depending on the order of the reaction.
USRPROD The net rate-of-production for all species will be obtained by calling
a user-supplied subroutine, SKUPROD. An optional slash(/)-delimited
integer parameter allows the user to select from more than one type
of rate formulation. Wherever the net rates of production of species
are required, they will be obtained by calling the user-written
subroutine. A template of SKUPROD is provided in the ANSYS
Chemkin-Pro installation, in the file sklib_user_routines.f located in the
directory user_subroutines. Information about how to compile and link
user routines into Chemkin-Pro is included in Chemkin-Pro Application
Programming Interface Manual.

Notes

USRPROD cannot be used in conjunction with USRPROG (p. 83)

(entered after a particular reaction).

Note:

Chemkin-Pro does not support user-written programs, so you are cautioned to use the
SKUPROD user routine feature at your own risk. Also, there are some features in the program
executables that will be incompatible with the global replacement of species rates of
production, such as sensitivity analysis and rate-of-production analysis. Such features will
return zero values when user-rate programming is encountered.

4.5.2. Reaction Data

Each reaction entry is divided into two fields, (an entry may use multiple lines if it is more than 80
characters long). A reaction data entry is continued on the next line using the special character "& "
at the end of the line; any information following the & symbol on the same line is ignored. The first
field in the reaction entry contains the symbolic description of the reaction, while the second contains
the Arrhenius rate coefficients. Both fields are format free, and blank spaces are ignored. All characters
on a line following an exclamation mark (!) are considered comments and are ignored. Blank lines
are also ignored.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
72 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

The reaction description, given in the first field, must be composed of the species symbols, coefficients,
and delimiters as summarized below.

Table 4.4: Surface Reaction Data Criteria

Species Symbols
Each species in a reaction is described with the unique sequence of characters
as they appear in the species data and the thermodynamic data.
Coefficients
A species symbol may be preceded by an integer or real coefficient. The
coefficient has the meaning that there are that many moles of the particular
species present as either reactants or products; for example, 2OH is equivalent
to OH +OH. The "# " symbol is used to mark stoichiometric coefficients that
are additionally multiplied by a YIELD coefficient. This is explained in Auxiliary
Reaction Data (p. 75) .
Delimiters
+ A plus sign is the delimiter between each reactant species and each product
species.
= An equality sign is the delimiter between the last reactant and the first product
in a reversible reaction.
<=> An equality sign enclosed by angle brackets can also be used as the delimiter
between the last reactant and the first product in a reversible reaction.
=> An equality sign with an angle bracket on the right is the delimiter between
the last reactant and the first product in an irreversible reaction.

The second field of the reaction line is used to define the Arrhenius rate coefficients , , and in
that order, as given by Equation 3.5 of theChemkin-Pro Theory Manual . At least one blank space
must separate the last species name in the reaction and first number. The three numbers must be
separated by at least one blank space, be stated in either integer, floating point, or "E" format (for
example, 123 or 123.0 or 12.3E1), and have units associated with them (although the units do
not appear on the input line). Unless modified by the REACTIONS line or by the UNITS auxiliary
keyword, the default units for are cgs (cm, sec, K, mole), the exact units depending on the order
of the reaction. The factor is dimensionless. The default units for the activation energies are cal/mole.

The second field of the reaction line may optionally be used to specify the coefficients a i, b i, and c
i of Equation 4.10 of theChemkin-Pro Theory Manual for a sticking coefficient. In order for the second
field to apply to sticking coefficient parameters, the next line of input must contain the auxiliary
keyword STICK.

Examples of some reaction data are shown in Figure 4.4: Examples of Reaction Data (p. 73) .
Table 4.5: Summary of the Rules for Reaction Data (p. 74) summarizes the reaction data rules.

Figure 4.4: Examples of Reaction Data

REACTIONS KCAL/MOLE NONCON

ASH3 + AS(P) <=> ASH3(P) + AS(D) 4.0E11 0 25 ! Ref. 21
! ASH3 + AS(P) <=> ASH3(P) + AS(D) 4.0E11 0 0 ! same as previous
ASH <=> AS(D) + H(S) 1.0 0 0
STICK

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 73
Surface Kinetics Input

GA(CH3)3(L) + GA2AS(A) <=> AS + GA(CH3)(L) + 2 GAME & ! continued on next line

1.0E13 0 4000.

Table 4.5: Summary of the Rules for Reaction Data

Rule Description
1 The first reaction line must start with the word REACTIONS (or REAC), and
may be followed by units definition(s), the word MWON, MWOFF, NONCON, or
the word USRPROD.
2 The word MWOFF can be used to turn off the Motz-Wise correction of
Equation 4.15 of the Chemkin-Pro Theory Manual , for all sticking-coefficient
reactions, or the word MWON can be used to specify that the Motz-Wise
correction is to be used for all sticking-coefficient reactions (the default).
Including MWOFF or MWON as an auxiliary keyword for an individual reaction
(discussed later) will override the setting given on the REACTIONS line.
3 Valid unit declarations are EVOLTS, KELVINS, CAL/MOLE, KCAL/MOLE,
JOULES/MOLE, KJOULES/MOLE, MOLES, MOLECULES, SITEFR, ATM,
BAR, DYN, TOR, and PASCAL.
4 The word NONCON is required on the first reaction line if any of the reactions
do not conserve the number of surface sites of a given type.
5 The reaction description can begin anywhere on this line. All blank spaces,
except those separating the Arrhenius coefficients, are ignored.
6 Each reaction description must have =, <=>, or => between the last reactant
and the first product.
7 Each species in a reaction is described with a unique sequence of characters
(name) as they appear in the species data and the thermodynamic data.
However, if a species name is not unique (because it is duplicated in another
phase), the name must be modified by appending its slash-delimited phase
name, i.e. as name / phase /.
8 Stoichiometric coefficients are represented by an integer or real number
preceding a species name. The default is to assume a stoichiometric coefficient
of 1. The "# " symbol preceding the stoichiometric coefficient denotes a
coefficient which is additionally multiplied by a "yield " multiplier.
9 A reaction description may be contained on more than one line. If a line
contains the symbol &, all information following the & symbol will be ignored
and the next line will be considered a continuation of the first.
10 Three Arrhenius coefficients must appear in order ( , , and ) on each
Reaction line, separated from each other and from the reaction description
by at least one blank space; no blanks are allowed within a number.
11 There cannot be more than six reactants or six products in a reaction.
12 To specify a sticking coefficient rather than a rate constant the three numbers
after the reaction description have the meaning a i, b i, and c i (see
Equation 4.10 of the Chemkin-Pro Theory Manual ) and the auxiliary reaction
data word STICK must appear on the next line of input. To use this option
the reaction must have only one gas-phase species as a reactant and its
stoichiometric coefficient must be 1.
13 All characters on a line following an exclamation mark are comments.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
74 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Rule Description
14 For best results, an END statement should follow reaction input.

4.5.3. Auxiliary Reaction Data

Auxiliary information appears on one or more separate lines after the reaction data line is read, and
serves to modify or give additional parameters needed to evaluate that reaction's rate expression.
The format in an auxiliary information line is a character string keyword followed by a slash-delimited
(/) field containing an appropriate number of parameters (either integer, floating point, E format, or
character). Examples of many of the auxiliary options described in this section are shown in Fig-
ure 4.5: Examples of Auxiliary Reaction Data (p. 84) . Table 4.6: Alphabetical Listing of Surface Reaction
Auxiliary Keywords (p. 75) provides detailed information on the meaning and usage of each auxiliary
keyword entry that may be included as part of the Surface Reaction Data.

Table 4.6: Alphabetical Listing of Surface Reaction Auxiliary Keywords

Keyword Definition
BOHM Bohm Velocity Limit for Ions - Applies the Bohm velocity correction for a reaction
involving a positive ionic species (see Equation 4.29 of the Chemkin-Pro Theory
Manual ). No auxiliary parameters are required.
Reaction Example CL+ + E => CL 0.4 0.0
0.0

BOHM
Notes • The three coefficients given in the second field of
the reaction line are interpreted as the parameters
a i, b i, c i, in Equation 4.29 of the Chemkin-Pro
Theory Manual ).

• The reaction can have only one gas-phase reactant

species, which must be a positive ion, and its
stoichiometric coefficient must be 1.

COV Coverage Dependent Reactions - Modifies the expression for the forward rate
constant by coverage parameters (see Equation 4.7 of the Chemkin-Pro Theory
Manual ). Must be followed by (slash delimited) surface species name and the
three parameters , and .
Parameters Optional/Reqd. Units Examples
Species name Required -- COV /Pt(S) 0.0 0.0 0.9/
Coverage Required -- COV /Pt(S) 0.0 0.0 0.9/
parameter
Coverage Required -- COV /Pt(S) 0.0 0.0 0.9/
parameter
Coverage Required cal/mole COV /Pt(S) 0.0 0.0 0.9 /
parameter
Reaction Example O(S) +O(S) =>Pt(S) +Pt(S) +O2
3.700E+23 0.0 213.0

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 75
Surface Kinetics Input

Keyword Definition
COV/O(S) 0.0 0.0 -93.3/
Notes • More than one set of COV data can appear for a
given reaction, and these would be applied
multiplicatively as in Equation 4.7 of the Chemkin-Pro
Theory Manual .

DCOL The reaction rate is proportional to the collision frequency between a gas molecule
and a particle surface (see Equation 18.79 of the Chemkin-Pro Theory Manual ).
Must be followed by the (slash delimited) collision-diameter of the gas-phase
reactant.
Parameters Optional/Reqd. Units Examples
Collision diameter Required cm DCOL /2.45E-8/
Reaction Example A1 + 8H(se) => 5H(se) + 6C(B) +
3open(se) + 4H2 + H 0.1 0.0 0.0

FORD/H(se) 2.0/

DCOL/2.46E-8/

STICK
Notes • The reaction must be irreversible.

• The reaction may have only one gas-phase.

DUP Duplicate Reactions - Two or more reactions can involve the same set of reactants
and products, but proceed through distinctly different processes. In these cases,
it may be appropriate to state a reaction mechanism that has two or more
reactions that are the same, but have different rate parameters. However, duplicate
reactions are normally considered errors by the Surface Kinetics Pre-Processor. If
the user requires duplication (for example, the same reactants and products with
different Arrhenius parameters), keyword DUP must follow the reaction line of
each duplicate reaction (including the first occurrence of the reaction that is
duplicated). For example, if the user wishes to specify different rate expressions
for each of two identical reactions, there must be two occurrences of the DUP
keyword, one following each of the reactions. No auxiliary parameters are required.
Reaction Example O2 + 2PT(S) => 2O(S)
1.80E+21 -0.5 0.0

DUP

O2 + 2PT(S) => 2O(S)

0.023 0.00 0.00

DUP
Notes DUP is required for each of any duplicated reaction in
the mechanism.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
76 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
ENRGDEP Ion-energy Dependent Rates - Allows the rate constant to depend on ion energy
according to Equation 4.30 of the Chemkin-Pro Theory Manual . ENRGDEP must
be followed by the three (slash delimited) E ion, 0, f i, and g i.
Parameters Optional/Reqd. Units Examples
Threshold energy E Required cal/mole ENRGDEP /1.0 0.5 1.0/
ion, 0

Exponential Required -- ENRGDEP /1.0 0.5 1.0/

constant f i
Exponential Required -- ENRGDEP /1.0 0.5 1.0/
constant g i
Reaction Example E + CL+ + SICL3(S) + SI(B) => SICL4 +
SI(S) 0.50 0.0 0.

BOHM

ENRGDEP/1. 0.5 1.0/ UNITS/EVOLT/

Notes • There must be exactly one positive ionic reactant
species in the reaction.

• Only irreversible reactions are allowed with this

option.

FORD Arbitrary Reaction Orders - Supersedes the forward reaction order for any
species in the mechanism (with respect to species concentration), regardless of
whether the species appears as a reactant or a product in the reaction. FORD is
followed, in slash-delimited format, by the species name and the new reaction
order. This option overrides the values of in Equation 3.4 of the Chemkin-Pro
Theory Manual pertaining to the particular species named on the line; the reaction
order for all other species is maintained at the default values.
Parameters Optional/Reqd. Units Examples
Species name Required -- FORD /Pt(S) 1.0/
Stoichiometric Required -- FORD /Pt(S) 1.0/
coefficient
Reaction Example A1 + 8H(se) => 5H(se) + 6C(B) +
3open(se) + 4H2 + H 0.1 0.0 0.0

FORD/H(se) 2.0/

DCOL/2.46E-8/

STICK
Notes • Multiple occurrences of the FORD construct may
appear on the auxiliary line.

LANG Langmuir-Hinshelwood Reaction Parameters - Indicates the use of the

Langmuir-Hinshelwood rate expression. One auxiliary line should be supplied for

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 77
Surface Kinetics Input

Keyword Definition
each species appearing in the denominator of Equation 4.21 of the Chemkin-Pro
Theory Manual . The keyword is followed, in slash delimited format, by the species
name, the pre-exponential multiplier, the temperature factor, the enthalpy for
the equilibrium constant, and the reaction order for that species (usually equal
to one). The equilibrium constant is defined as , similar to
the standard expression for rate constants.
Parameters Optional/Reqd. Units Examples
Species name Required -- LANG /C6H6 1.26 0.0
0.0 1.0/
Pre-exponential Required Depends LANG /C6H6 1.26 0.0
factor on 0.0 1.0/
reaction
Temperature Required -- LANG /C6H6 1.26 0.0
exponent 0.0 1.0/
Equilibrium Required cal/mole LANG /C6H6 1.26 0.0
enthalpy 0.0 1.0/
Reaction order Required -- LANG /C6H6 1.26 0.0
0.0 1.0/
Reaction Example C6H5CH3 + H2 => C6H6 + CH4

2.507E-8 0.0 0.0 ! rate at

600C

LANG /C6H6 1.26 0.0 0.0 1.0/

LANG /C6H5CH3 1.01 0.0 0.0 1.0/

LHDE /1/

LHNU /C6H5CH3/

LHPR /atm/
Notes • Only irreversible reactions are allowed with this
option.

• Each species listed in a LHNU (p. 79) statement must

have a LANG statement.

• Additional keywords LHDE (p. 78) , LHNU (p. 79) ,

and LHPR (p. 79) provide more flexibility in the form
of the Langmuir-Hinshelwood or Eley-Rideal rate
expressions.

LHDE Langmuir-Hinshelwood Denominator Exponent Parameter - Allows the default

value of 2 for the overall exponent for the denominator (m) to be overridden
when LANG (p. 77) is used to specify a Langmuir-Hinshelwood rate expression.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
78 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
To specify an Eley-Rideal reaction, this keyword would be used and m set to 1.
The use of any positive number is permitted, including real or fractional numbers.
Parameters Optional/Reqd. Units Examples
Denominator Required -- LHDE /1/
exponent m
Reaction Example C6H5CH3 + H2 => C6H6 + CH4

2.507E-8 0.0 0.0 ! rate at

600C

LANG /C6H6 1.26 0.0 0.0 1.0/

LANG /C6H5CH3 1.01 0.0 0.0 1.0/

LHDE /1/

LHNU /C6H5CH3/

LHPR /atm/
LHNU Allows the explicit inclusion of equilibrium constants in the numerator of the
LANG (p. 77) rate expression (the use of k rather than k', see
Langmuir-Hinshelwood and Eley-Rideal Reactions of the Chemkin-Pro Theory
Manual ) when LANG (p. 77) is used to specify a Langmuir-Hinshelwood rate
expression. This keyword is followed by a slash delimited list of species names.
For each species in the list, a multiplier of K will be applied to the rate constant.
Parameters Optional/Reqd. Units Examples
Species name Required -- LHNU /C6H5CH3/
Reaction Example C6H5CH3 + H2 => C6H6 + CH4

2.507E-8 0.0 0.0 ! rate at

600C

LANG /C6H6 1.26 0.0 0.0 1.0/

LANG /C6H5CH3 1.01 0.0 0.0 1.0/

LHDE /1/

LHNU /C6H5CH3/

LHPR /atm/
Notes • Each species listed in a LHNU statement must have
a LANG (p. 77) statement.

LHPR Indicates that the equilibrium constants are given in pressure units when
LANG (p. 77) is used to specify a Langmuir-Hinshelwood rate expression. The
LHPR (p. 79) keyword will affect the equilibrium constants for the specified
reaction only; the reaction rate will still be assumed to be in the units specified
on the REACTIONS line, or in the default moles, cm, and sec. The keyword is

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 79
Surface Kinetics Input

Keyword Definition
followed by the slash-delimited name of the pressure unit being used: ATM, BAR,
TORR, PASC (for Pascals), or DYNE (for dynes per square cm), where the names
are not case sensitive.
Parameters Optional/Reqd. Units Examples
Pressure units Required -- LHPR /atm/
character string
Reaction Example C6H5CH3 + H2 => C6H6 + CH4

2.507E-8 0.0 0.0 ! rate at

600C

LANG /C6H6 1.26 0.0 0.0 1.0/

LANG /C6H5CH3 1.01 0.0 0.0 1.0/

LHDE /1/

LHNU /C6H5CH3/

LHPR /atm/
MWOFF Motz-Wise Correction - Turns off the Motz-Wise correction of Equation 4.15 of
the Chemkin-Pro Theory Manual for a sticking-coefficient reaction.
Reaction Example AR* => AR 1.0 0.0 0.0

STICK

MWOFF
Notes • By default, the Motz-Wise correction will be off for
all sticking coefficient reactions; the default may be
changed by including the keyword MWON (p. 71)
on the REACTIONS line.

MWON Motz-Wise Correction - Turns on the Motz-Wise correction of Equation 4.15 of

the Chemkin-Pro Theory Manual for a sticking-coefficient reaction, superseding
the default. By default the Motz-Wise will be off for all reactions using sticking
coefficients unless the MWON keyword is given on the REACTIONS line, in which
the new default will be to include the correction term.
Reaction Example ALMe3 + O(S) => ALMe2(S) + 0.5C2H6
0.1 0.0 0.0

STICK

MWON
Notes • By default, the Motz-Wise correction will be off for
all sticking coefficient reactions; the default may be
changed by including the keyword MWON on the
REACTIONS line.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
80 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
NATIVE Indicates the native species of a particle; see Native Surface Sites of the
Chemkin-Pro Theory Manual .
Reaction Example OPEN(S) /NATIVE/
NUCL Supersedes the default rate calculation with the nucleation reaction rate
expression; see Nucleation Reaction Data of the Chemkin-Pro Theory Manual .
Reaction Example 2A4 => 32C(B) + 20 H(se) + 28.72
open(se) 1.0E10 0.5 0.0

NUCL
REV Reverse Reaction Parameters - Supersedes the reverse rates that would normally
be computed through the equilibrium constant, Equation 3.6 of the Chemkin-Pro
Theory Manual . REV must be followed by the three slash-delimited Arrhenius
coefficients ( , , and ) to specify the reverse rate.
Parameters Optional/Reqd. Units Examples
Pre-exponential Depends REV /1.0E13 0.0
factor on 15000./
reaction
Temperature -- REV /1.0E13 0.0 15000./
exponent
Activation energy cal/mole REV /1.0E13 0.0 15000./

Reaction Example C(S,R) + CH3 <=> D + CH3(S)

4.0E12 0.0 1200.0

REV /1.0E13 0.0 15000./

RORD Arbitrary Reaction Orders - Supersedes the reverse reaction order for any species
in the mechanism (with respect to species concentration), regardless of whether
the species appears as a reactant or a product in the reaction. RORD must be
followed by the slash-delimited species name and the new reaction order, and
supersedes the values of in Equation 3.4 of the Chemkin-Pro Theory Manual
pertaining to the particular species named on the line; the reaction order for all
other species maintain their default values. Multiple occurrences of the RORD
construct may appear on the auxiliary line.
Parameters Optional/Reqd. Units Examples
Species name Required -- RORD /OH 2.0/
Stoichiometric Required -- RORD /OH 2.0/
coefficient
Reaction Example H2+O2=2OH 0.170E+14 0.00
47780

RORD /OH 2.0/

Notes • See also FORD (p. 77) .

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 81
Surface Kinetics Input

Keyword Definition
STICK Sticking Coefficients - The three coefficients given in the second field of the
reaction line are to be interpreted as the parameters a i, b i, and c i in Equation 4.10
of the Chemkin-Pro Theory Manual for a sticking coefficient (rather than as a rate
constant). There can be only one gas-phase reactant species in a
sticking-coefficient reaction; moreover, its stoichiometric coefficient must be 1.
Reaction Example A1 + 8H(se) => 5H(se) + 6C(B) +
3open(se) + 4H2 + H 0.1 0.0 0.0

FORD/H(se) 2.0/

DCOL/2.46E-8/

STICK
UNITS Unit Specifications for Reactions - Supersedes the current units for a particular
reaction rate fit that may differ from the default units specified for other reaction
expressions in the chemistry mechanism. UNITS must be followed by the
slash-delimited character-string string, where string is one of the following
(letters in brackets are optional): Parameters with energy units such as E i :
EVOL[TS] (p. 69), KELV[INS] (p. 70), CAL/[MOLE] (p. 69), KCAL[/MOLE] (p. 70),
JOUL[ES/ MOLE] (p. 69), or KJOU[LES/MOLE] (p. 70). Pre-exponential factors A i :
MOLE[S] (p. 70) or MOLEC[ULES] (p. 70), where the inclusion of MOLEC would
indicate that the reaction rate expression is in units of molecules/cm3 rather than
mole/cm3. ATM (p. 68), BAR (p. 69), PAS[CALS] (p. 71), DYN[ES] (p. 69),
TOR[R] (p. 72) for pre-exponential factors A i, where the units of gas species are
partial pressures. SITE[FR] (p. 71), where the units of surface species are site
fractions and the rate units are 1/sec.
Parameters Optional/Reqd. Units Examples
Reaction units Required -- UNITS /MOLECUES/
character string
Reaction Example CF3+ + E + #WSIO2(B) => #SIO2 + CF3
0.33 0.0 0.0

BOHM !

YIELD /0.01 20. 0.5 1.0/ UNITS/EVOLTS/

Notes • Default units for are cgs (cm, sec, K, mole), the
exact units depending on the order of the reaction.

• Default units for are cal/mole.

• Even if the default energy units are changed by

giving the UNITS keyword, the temperature
appearing in the Arrhenius expression of
Equation 3.5 of the Chemkin-Pro Theory Manual ,
that is, in T raised to the power and in the
denominator of the activation energy term, is still
in Kelvins.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
82 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Keyword Definition
• If any of the units strings are given on the REAC
TIONS header line, it applies to all reactions, but
may be superseded for a particular reaction by the
auxiliary UNITS keyword.

• UNITS allows only one string parameter, but the

user can repeat UNITS as many times as needed
for a given reaction.

USRPROG Optional User Rate Subroutine SKUPROG - The net rate-of-progress for the
reaction will be obtained by calling a user-supplied subroutine, SKUPROG. An
optional slash(/)-delimited integer parameter allows the user to select from more
than one type of rate formulation. Wherever the net reaction rate is required, it
will be obtained by calling the user-written subroutine. A template of SKUPROG
is provided in the ANSYS Chemkin-Pro installation, in the file sklib_user_routines.f
located in the directory user_subroutines. Information about how to compile
and link user routines into Chemkin-Pro is included in Chemkin-Pro Application
Programming Interface Manual.
Parameters Optional/Reqd. Units Examples
Rate formulation Optional -- USRPROG /1/
type
Reaction Example CH3OH +H2O => CO2 + 3H2 1.0 0.00
0.0

USRPROG/3/
Notes • USRPROG applies only to irreversible reactions, and
cannot be used in conjunction with USRPROD (p. 72)
(entered on the REACTIONS header line).

YIELD Ion-energy-dependent Yield - Ion-enhanced reaction yield can be applied to a

reaction using the following two steps. First, place a pound sign (#) in front of
the species symbol (or stoichiometric coefficient if given) for each species that
is subject to the ion-energy yield enhancement. The "sub-reaction" of species
and coefficients demarcated with the # sign must satisfy mass, elemental, charge
and site balance. Second, the auxiliary keyword YIELD must appear after the
reaction, followed by the four parameters, h yield, E yield,0, t i, and u i (as described
in Equation 4.33 of the Chemkin-Pro Theory Manual ). These parameters are
included as a slash-delimited set following the YIELD auxiliary keyword. An
example of a YIELD reaction is shown in Figure 4.5: Examples of Auxiliary Reaction
Data (p. 84) .
Parameters Optional/Reqd. Units Examples
Multiplicative factor Required Depends YIELD /0.053 4.0 0.5
h yield on 1.0/
reaction
Energy threshold E Required cal/mole YIELD /0.053 4.0 0.5
yield,0 1.0/

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 83
Surface Kinetics Input

Keyword Definition
Exponential Required -- YIELD /0.053 4.0 0.5
constant t i 1.0/
Exponential Required -- YIELD /0.053 4.0 0.5
constant u i 1.0/
Reaction Example CF3+ + E + #WSIO2(B) => #SIO2 + CF3
0.33 0.0 0.0

BOHM !

YIELD /0.01 20. 0.5 1.0/ UNITS/EVOLTS/

Notes • A reaction declared with ion-enhanced yield must
contain one (and only one) positive ionic reactant
species.

Note:

Even if the default energy units are changed by giving one of the UNITS keyword, the
temperature appearing in the Arrhenius expression of Equation 3.5 of the Chemkin-Pro
Theory Manual , that is, in raised to the power and in the denominator of the activation
energy term, is still in Kelvins.

4.5.3.1. Summary of Auxiliary Reaction Data

Any number of auxiliary information lines may follow a reaction line, in any order, and any number
of keywords may appear on an auxiliary information line; however, an auxiliary keyword and its
parameter(s) must appear on the same line.

Examples of auxiliary information are shown in Figure 4.5: Examples of Auxiliary Reaction Data (p. 84)
. The above rules are summarized in Table 4.7: Summary of the Rules for Auxiliary Reaction
Data (p. 85) .

Figure 4.5: Examples of Auxiliary Reaction Data

REACTIONS KCAL/MOLE
! THE FOLLOWING ARE *CONTRIVED* EXAMPLES OF AUXILIARY KEYWORD USAGE
SICL(S) <=> CL + SI(S) 1.0E-3 0.0 2.
REV/1.0E13 0.0 37./
CL + SICL(S) <=> CL2 + SI(S) 0.1 1.1 20.
DUPLICATE STICK
RORD /SI(S) 0/
CL + SICL(S) <=> CL2 + SI(S) 1.4E11 0.0 15.
DUPLICATE COV/SICL(S) -1.2 0.5 32./ FORD/CL+ 1.0/
CL* => CL 1.0 0.0 0.
STICK MWOFF
E + CL+ + SICL3(S) + SI(B) => SICL4 + SI(S) 0.50 0.0 0.
BOHM
ENRGDEP/1. 0.5 1.0/ UNITS/EVOLT/
AR+ + E + #SIO2(D) => #SIO2 + AR 1.0 0.0 0.0
BOHM
YIELD /0.023052 35. 0.5 1.0/ UNITS/EVOLTS/
E + CL2+ + SICL3(S) + SI(B) => SICL4 + SICL(S) 0.50 0.0 0.0 FORD/ CL2+ 2.43/
C6H5CH3 + H2 => C6H6 + CH4 1.4E-8 0.0 0.0 ! rate at 600C

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
84 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

LANG /C6H6 1.26 0.0 0.0 1.0/

LANG /C6H5CH3 1.01 0.0 0.0 1.0/
LHDE /1/
LHNU /C6H5CH3/
LHPR /atm/

Table 4.7: Summary of the Rules for Auxiliary Reaction Data

Rule Description
1 Auxiliary information lines may follow a reversible reaction to specify the
reverse rate parameters explicitly; auxiliary information must follow any
reactions that are duplicated.
2 Auxiliary keyword declarations may appear anywhere on the line, in any order.
3 Any number of auxiliary keywords may appear on a line, and more than one
line may be used, but a keyword and its parameter(s) must appear on the
same line.
4 Multiple keywords appearing on the same line must be separated by at least
one blank space.
5 Any blank spaces between a keyword and the first slash are ignored and any
blanks between the slashes and parameter(s) are also ignored. However, no
blank spaces are allowed within a keyword or parameter.
6 The keyword REV followed by three slash-delimited Arrhenius coefficients
may be used to specify the reverse rate parameters.
7 The keyword DUPLICATE (or DUP) must follow every occurrence of a
duplicated reaction.
8 The keyword STICK indicates that the three coefficients on the reaction line
are to be interpreted as the parameters a i, b i, and c i in Equation 4.10 of the
Chemkin-Pro Theory Manual . There must be exactly one gas-phase reactant
species; its stoichiometric coefficient must be 1.
9 The keyword COV is used to modify the forward rate constant by the
expression in Equation 4.7 of the Chemkin-Pro Theory Manual . The word COV
is followed by a surface species name and the three coverage parameters ,
and . The four entries after the word COV are slash-delimited.
10 The keyword BOHM indicates that the three coefficients on the reaction line
are to be interpreted as the parameters a i, b i, and c i in Equation 4.29 of the
Chemkin-Pro Theory Manual ; the Bohm velocity correction is applied. There
must be exactly one gas-phase reactant species and that species must be a
positive ionic species; its stoichiometric coefficients must be 1. Only irreversible
reactions are allowed with this option. The electron must be declared in the
list of species names in the Gas-phase Kinetics Pre-processor input.
11 The keyword ENRGDEP allows the rate constant to depend on ion energy
according to Equation 4.30 of the Chemkin-Pro Theory Manual . The keyword
is followed by the three parameters E ion, 0, f i, and g i which are slash-delimited.
There must be exactly one positive ionic reactant species in the reaction. Only
irreversible reactions are allowed with this option.
12 The keywords FORD and RORD can be used to change the reaction order
(with respect to species concentration) of the forward or reverse reaction,

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 85
Surface Kinetics Input

Rule Description
respectively, for any species in the mechanism, regardless of whether the
species appears as a reactant or a product in the reaction. The species name
and the new reaction order (slash-delimited) follow the keyword.
13 The YIELD keyword allows modification of the stoichiometric coefficients in
a sub-reaction using the ion-yield option. The usage requires preceding each
species in the sub-reaction (or its stoichiometric coefficient) with the pound
sign (#). Following the reaction line, declare the YIELD keyword, then the
four parameters h yield, E yield,0, t i, and u i of Equation 4.33 of the Chemkin-Pro
Theory Manual , between slashes. There must be exactly one positive ionic
reactant species in the reaction. Only irreversible reactions are allowed with
this option. The sub-reaction demarcated with the # symbols must satisfy
mass, elemental, charge and site balance. An example of the YIELD keyword
appears in Figure 4.5: Examples of Auxiliary Reaction Data (p. 84) .
14 The UNITS keyword can be used to override the current default units for
parameters with energy units or the pre-exponential factor for a given reaction.
The usage is UNITS/ string /, where string is one of the following: EVOLTS,
KELVINS, CAL/MOLE, KCAL/MOLE, JOULES/MOLE, or KJOULES/MOLE (for
parameters with energy units), or MOLES or MOLECULES (for pre-exponential
factors).
15 The string MWON can be used to turn on the Motz-Wise correction of
Equation 4.15 of the Chemkin-Pro Theory Manual or the string MWOFF can be
used to turn off this correction for a sticking coefficient reaction. Using the
MWOFF or MWON keyword overrides the default option set up on the REAC
TIONS line or the default supplied by Surface Kinetics (which is MWOFF).
16 The LANG keyword can be used to input a Langmuir-Hinshelwood rate
expression. The keyword is followed by a species name, three parameters
giving the equilibrium constant, and a fourth parameter giving the order of
that species in the reaction. Additional keywords LHDE, LHNU, and LHPR
provide more flexibility in the form of the Langmuir-Hinshelwood or Eley-Rideal
rate expressions.
17 The keyword LHDE allows the default value of 2 for the overall exponent for
the denominator ( ) to be overridden when LANG is used to specify a
Langmuir-Hinshelwood rate expression. To specify an Eley-Rideal reaction,
this keyword would be used to set to 1. The use of any positive number
is permitted, including real or fractional numbers.
18 The keyword LHNU allows the explicit inclusion of equilibrium constants in
the numerator of the LH rate expression (the use of rather than , see
Langmuir-Hinshelwood and Eley-Rideal Reactions of the Chemkin-Pro Theory
Manual ) when LANG is used to specify a Langmuir-Hinshelwood rate
expression. This keyword is followed by a slash delimited list of species names.
For each species in the list, a multiplier of will be applied to the rate
constant. Each species listed in a LHNU statement must have a LANG
statement.
19 The keyword LHPR indicates that the equilibrium constants are given in
pressure units when LANG is used to specify a Langmuir-Hinshelwood rate
expression. The LHPR keyword will affect the equilibrium constants for the
specified reaction only; the reaction rate will still be assumed to be in the

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
86 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Rule Description
units specified on the REACTIONS line, or in the default moles, cm, and sec.
The keyword is followed by the name of the pressure unit being used: atm,
bar, torr, Pasc (for Pascals), or dyne (for dynes per square cm), where the
names are not case sensitive.

4.5.4. Problems Having No Reactions

In some problems only information about the surface and bulk species is needed (for example,
chemical equilibrium computations). For these cases it is not necessary to include reaction data. The
Pre-processor will create the linking file surf.asc, but it will not contain any reaction information.
Therefore, no subroutines in the Surface Kinetics Subroutine Library that deal with chemical reactions
(for example, chemical production rates) will be used (although doing so would not generate an error;
the production rates of all species would be returned as zero).

4.5.5. Error Checks

Each input line is checked for proper syntax and diagnostic messages are written to the pre-processor
output file if errors are encountered. If an error occurs, the pre-processor continues to read and dia-
gnose the input, but an error flag is written to the Linking file and Surface Kinetics subroutine SKINIT
will not initialize the work arrays. Therefore, the input must be error free before a Reactor Model can
be run or before any of the Surface Kinetics subroutines can be called in a Reactor Model.

Possibilities for an error condition are as follows:

Table 4.8: Error Checks

Data Type Possible Errors

Site and Bulk Species A duplicated species symbol (name) is not considered a fatal
Data error, but is eliminated from consideration and a warning
diagnostic message is printed.
No site density is found for a declared site, or the site density
is negative.
No thermodynamic data are found for a declared species.
A site or bulk phase name duplicates another phase name
(gas surface site, or bulk phase name).
A phase or species name contains an illegal character.
Site occupancy number is negative.
Bulk density for a bulk species is negative.
Thermodynamic Data Thermodynamic data are format sensitive and therefore
provide possibilities for error if not formatted exactly as
described by Table 2.1: Summary of the Rules for
Thermodynamic Data (p. 4) .
An element in the thermodynamic data for a declared species
is not included in the Gas-phase Kinetics Pre-processor input
element data.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 87
Surface Kinetics Input

Data Type Possible Errors

With the THERMO ALL option, line 2 (of Table 2.1: Summary
of the Rules for Thermodynamic Data (p. 4) ) is not found.
Reaction Data A delimiter =>, <=>, or = between the reactants and the
products is not found.
Three Arrhenius parameters are not found.
Reactants and/or products species names are not properly
delineated by a plus sign (+).
A species listed as a reactant or product is not declared in the
species data.
A reaction does not satisfy elemental balance.
The number of sites in a reaction does not balance and the
word NONCON was not included on the first REACTIONS line.
The charge of the reaction does not balance.
A reaction is a duplicate not declared by the auxiliary data
keyword DUP.
There are more than six reactants or six products in a reaction.
Auxiliary Reaction Data An unknown or misspelled keyword occurs.
Parameters for a keyword are not enclosed in slashes.
There are the wrong number of parameters for a keyword.
REV is declared for an irreversible reaction.
Pre-exponential factor for a sticking coefficient is negative.
For a sticking-coefficient reaction, there is more than one
gas-phase species, or the stoichiometric coefficient for the
gas-phase species is not 1.
More than one BOHM declaration appeared for a given reaction.
BOHM keyword is given for a reversible reaction.
A positive ionic species did not appear as a reactant or its
stoichiometric coefficient was not 1 in a Bohm reaction.
More than 1 positive ionic species was a reactant in a Bohm
reaction.
The electron species was not declared in the list of species in
the Gas-phase Kinetics Pre-processor input.
Invalid string given with the UNITS auxiliary keyword.
More than one ENRGDEP declaration appeared for a given
reaction.
A positive ionic species did not appear as a reactant or its
stoichiometric coefficient was not 1 in a ENRGDEP reaction.
Wrong number of ENRGDEP parameters given.
Invalid species name given for FORD or RORD auxiliary
keywords.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
88 of ANSYS, Inc. and its subsidiaries and affiliates.
 Reaction Mechanism Description

Data Type Possible Errors

A reaction order value was not found with the FORD or RORD
keyword.
RORD given for an irreversible reaction.
No species coefficients were demarcated with a # symbol for
a YIELD reaction.
YIELD keyword given for a reversible reaction.
A positive ionic species did not appear as a reactant or its
stoichiometric coefficient was not 1 in a YIELD reaction.
Wrong number of YIELD parameters given.
More than 1 positive ionic species was a reactant in a YIELD
reaction.
LANG is declared for a reversible reaction, or for the same
reaction as STICK, COV, BOHM, YIELD, or ENRGDEP.
USRPROG given for a USRPROD mechanism.
USRPROG given for a reversible reaction.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 89
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
90 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 5: Transport Database
In this section we list the database file that is currently included with the Transport software. While this
database file is more of a historical record, we expect that users will want to add their own collection
of data to suit their own needs.

The database file included with ANSYS Chemkin-Pro should not be viewed as the last word in transport
properties. Instead, it is a good starting point from which a user will provide the best available data for
their particular application. Some of the numbers in the database have been determined by computing
"best fits" to experimental measurements of a macroscopic transport property (for example, viscosity).
In other cases the Lennard-Jones parameters have been estimated following the methods outlined in
Svehla.[8] (p. 369) In still other cases they have been determined by computational chemistry techniques.

5.1. Transport Data Format

The first 16 columns in each line of the database are reserved for the species name. Presently ANSYS
Chemkin-Pro is programmed to allow no larger than 16-character names. Columns 17 through 80 are
free-format, and they contain the molecular parameters for each species. They are, in order:

1. An index indicating whether the molecule has a monatomic, linear or nonlinear geometrical config-
uration. If the index is 0, the molecule is a single atom. If the index is 1 the molecule is linear, and
if it is 2, the molecule is nonlinear.

2. The Lennard-Jones potential well depth in Kelvins.

3. The Lennard-Jones collision diameter in angstroms.

4. The dipole moment in Debye.

5. The polarizability in cubic angstroms.

6. The rotational relaxation collision number at 298 K.

7. A "comment" line is one that has either a period (. ), slash (/ ), or exclamation mark (! ) as the first
non-blank character. In addition, on any line, any input that follows an exclamation mark is taken
as a comment.

Note:

A Debye is 10-18 cm3/2 ergs1/2.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 91
Transport Database

5.2. Including Transport Data in the Gas-phase Kinetics Input File

ANSYS Chemkin-Pro allows you to optionally include transport data within the Gas-phase Kinetics Input
File. This is similar to the options available for thermodynamic data. This option can be used to supple-
ment or replace transport data that may be provided in a separate file (for example, tran.dat). In addition,
this option may be particularly useful when reaction-rate constants are given in terms of the collision
frequency (see the description of the COLLEFF keyword in Table 3.7: Alphabetical Listing of Gas-phase
Reaction Auxiliary Keywords (p. 45) ). In such cases, the Lennard-Jones diameter, which is obtained
from the transport data, is required for calculation of the collision frequency that is used to derive the
reaction rate for those reactions. These are cases when transport data might not otherwise be required
but the necessary data for specific species needed in the collision-frequency reactions may be included
in the Gas-phase Kinetics Input File.

A full description of the syntax of this option is included in Transport Data (p. 40) .

5.3. Transport Data Included with CHEMKIN

Table 5.1: Species in Transport Database (p. 92) lists the species contained in the ANSYS Chemkin-Pro
tran.dat file, which is included in every installation, as the corresponding data for each species.

Table 5.1: Species in Transport Database

Species Geometry
Name
Al2Me6 2 471. 6.71 0.0 0.0 1.0
AlMe3 2 471. 5.30 0.0 0.0 1.0
AR 0 136.500 3.330 0.000 0.000 0.000
AR* 0 136.500 3.330 0.000 0.000 0.000
AS 0 1045.5 4.580 0.000 0.000 0.000
AS2 1 1045.5 5.510 0.000 0.000 1.000
ASH 1 199.3 4.215 0.000 0.000 1.000
ASH2 2 229.6 4.180 0.000 0.000 1.000
ASH3 2 259.8 4.145 0.000 0.000 1.000
AsH3 2 259.8 4.145 0.000 0.000 1.000
BCL3 2 337.7 5.127 0.000 0.000 1.000
C 0 71.400 3.298 0.000 0.000 0.000
C-SI3H6 2 331.2 5.562 0.000 0.000 1.000
C2 1 97.530 3.621 0.000 1.760 4.000
C2F4 2 202.6 5.164 0.000 0.000 1.000
C2F6 2 194.5 5.512 0.000 0.000 1.000
C2H 1 209.000 4.100 0.000 0.000 2.500
C2H2 1 209.000 4.100 0.000 0.000 2.500
C2H2OH 2 224.700 4.162 0.000 0.000 1.000
C2H3 2 209.000 4.100 0.000 0.000 1.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
92 of ANSYS, Inc. and its subsidiaries and affiliates.
 Transport Data Included with CHEMKIN

Species Geometry
Name
C2H4 2 280.800 3.971 0.000 0.000 1.500
C2H5 2 252.300 4.302 0.000 0.000 1.500
C2H5OH 2 362.6 4.53 0.000 0.000 1.000
C2H6 2 252.300 4.302 0.000 0.000 1.500
C2N 1 232.400 3.828 0.000 0.000 1.000
C2N2 1 349.000 4.361 0.000 0.000 1.000
C2O 1 232.400 3.828 0.000 0.000 1.000
C3H2 2 209.000 4.100 0.000 0.000 1.000
C3H3 1 252.000 4.760 0.000 0.000 1.000
C3H4 1 252.000 4.760 0.000 0.000 1.000
C3H4P 1 252.000 4.760 0.000 0.000 1.000
C3H6 2 266.800 4.982 0.000 0.000 1.000
C3H7 2 266.800 4.982 0.000 0.000 1.000
C3H8 2 266.800 4.982 0.000 0.000 1.000
C4H 1 357.000 5.180 0.000 0.000 1.000
C4H2 1 357.000 5.180 0.000 0.000 1.000
C4H2OH 2 224.700 4.162 0.000 0.000 1.000
C4H3 1 357.000 5.180 0.000 0.000 1.000
C4H4 1 357.000 5.180 0.000 0.000 1.000
C4H6 2 357.000 5.180 0.000 0.000 1.000
C4H8 2 357.000 5.176 0.000 0.000 1.000
C4H9 2 357.000 5.176 0.000 0.000 1.000
C4H9 2 357.000 5.176 0.000 0.000 1.000
C5H2 1 357.000 5.180 0.000 0.000 1.000
C5H3 1 357.000 5.180 0.000 0.000 1.000
C5H5OH 2 450.000 5.500 0.000 0.000 1.000
C6H2 1 357.000 5.180 0.000 0.000 1.000
C6H5 2 412.300 5.349 0.000 0.000 1.000
C6H5(L) 2 412.300 5.349 0.000 0.000 1.000
C6H5O 2 450.000 5.500 0.000 0.000 1.000
C6H6 2 412.300 5.349 0.000 0.000 1.000
C6H7 2 412.300 5.349 0.000 0.000 1.000
CF 1 94.2 3.635 0.000 0.000 1.000
CF2 2 108.0 3.977 0.000 0.000 1.000
CF3 2 121.0 4.320 0.000 0.000 1.000
CF4 2 134.0 4.662 0.000 0.000 1.000
CH 1 80.000 2.750 0.000 0.000 0.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 93
Transport Database

Species Geometry
Name
CH2 1 144.000 3.800 0.000 0.000 0.000
CH2(S) 1 144.000 3.800 0.000 0.000 0.000
CH2(SING) 1 144.000 3.800 0.000 0.000 0.000
CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000
CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000
CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000
CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000
CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000
CH2CO 2 436.000 3.970 0.000 0.000 2.000
CH2F2 2 318.0 4.080 0.000 0.000 1.000
CH2HCO 2 436.000 3.970 0.000 0.000 2.000
CH2O 2 498.000 3.590 0.000 0.000 2.000
CH2OH 2 417.000 3.690 1.700 0.000 2.000
CH3 1 144.000 3.800 0.000 0.000 0.000
CH3CC 2 252.000 4.760 0.000 0.000 1.000
CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000
CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000
CH3CCH2 2 260.000 4.850 0.000 0.000 1.000
CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000
CH3CHCH 2 260.000 4.850 0.000 0.000 1.000
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
CH3CO 2 436.000 3.970 0.000 0.000 2.000
CH3O 2 417.000 3.690 1.700 0.000 2.000
CH3OH 2 481.800 3.626 0.000 0.000 1.000
CH4 2 141.400 3.746 0.000 2.600 13.000
CH4O 2 417.000 3.690 1.700 0.000 2.000
CHF3 2 240.0 4.330 0.000 0.000 1.000
CL 0 130.8 3.613 0.000 0.000 1.000
CL- 0 130.8 3.613 0.000 0.000 1.000
CL2BNH2 2 337.7 5.127 0.000 0.000 1.000
CN 1 75.000 3.856 0.000 0.000 1.000
CN2 1 232.400 3.828 0.000 0.000 1.000
CNC 1 232.400 3.828 0.000 0.000 1.000
CNN 1 232.400 3.828 0.000 0.000 1.000
CO 1 98.100 3.650 0.000 1.950 1.800
CO2 1 244.000 3.763 0.000 2.650 2.100
DMG 2 675.8 5.22 0.000 0.000 1.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
94 of ANSYS, Inc. and its subsidiaries and affiliates.
 Transport Data Included with CHEMKIN

Species Geometry
Name
E 0 850. 425. 0.000 0.000 1.000
F 0 80.000 2.750 0.000 0.000 0.000
F2 1 125.700 3.301 0.000 1.600 3.800
GA 0 2961.8 4.62 0.000 0.000 0.000
GACH3 2 972.7 4.92 0.000 0.000 1.000
GAH 1 335.5 4.24 0.000 0.000 1.000
GAME 2 972.7 4.92 0.000 0.000 1.000
GAME2 2 675.8 5.22 0.000 0.000 1.000
GAME3 2 378.2 5.52 0.000 0.000 1.000
GaMe3 2 378.2 5.52 0.000 0.000 1.000
H 0 145.000 2.050 0.000 0.000 0.000
H2 1 38.000 2.920 0.000 0.790 280.000
H2ASCH3 2 408.0 4.73 0.000 0.000 1.000
H2C4O 2 357.000 5.180 0.000 0.000 1.000
H2CCCCH 2 357.000 5.180 0.000 0.000 1.000
H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000
H2CCCH 2 252.000 4.760 0.000 0.000 1.000
H2CN 1 569.000 3.630 0.000 0.000 1.000
H2NO 2 116.700 3.492 0.000 0.000 1.000
H2O 2 572.400 2.605 1.844 0.000 4.000
H2O2 2 107.400 3.458 0.000 0.000 3.800
H2S 2 301.000 3.600 0.000 0.000 1.000
H2SISIH2 2 312.6 4.601 0.000 0.000 1.000
H3SISIH 2 312.6 4.601 0.000 0.000 1.000
HC2N2 1 349.000 4.361 0.000 0.000 1.000
HCCHCCH 2 357.000 5.180 0.000 0.000 1.000
HCCO 2 150.000 2.500 0.000 0.000 1.000
HCCOH 2 436.000 3.970 0.000 0.000 2.000
HCL 1 344.7 3.339 0.000 0.000 1.000
HCN 1 569.000 3.630 0.000 0.000 1.000
HCNO 2 232.400 3.828 0.000 0.000 1.000
HCO 2 498.000 3.590 0.000 0.000 0.000
HCO+ 1 498.000 3.590 0.000 0.000 0.000
HE 0 10.200 2.576 0.000 0.000 0.000
HF 1 330.000 3.148 1.920 2.460 1.000
HF0 1 352.000 2.490 1.730 0.000 5.000
HF1 1 352.000 2.490 1.730 0.000 5.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 95
Transport Database

Species Geometry
Name
HF2 1 352.000 2.490 1.730 0.000 5.000
HF3 1 352.000 2.490 1.730 0.000 5.000
HF4 1 352.000 2.490 1.730 0.000 5.000
HF5 1 352.000 2.490 1.730 0.000 5.000
HF6 1 352.000 2.490 1.730 0.000 5.000
HF7 1 352.000 2.490 1.730 0.000 5.000
HF8 1 352.000 2.490 1.730 0.000 5.000
HNCO 2 232.400 3.828 0.000 0.000 1.000
HNNO 2 232.400 3.828 0.000 0.000 1.000
HNO 2 116.700 3.492 0.000 0.000 1.000
HNOH 2 116.700 3.492 0.000 0.000 1.000
HO2 2 107.400 3.458 0.000 0.000 1.000
HOCN 2 232.400 3.828 0.000 0.000 1.000
HSO2 2 252.000 4.290 0.000 0.000 1.000
I*C3H7 2 266.800 4.982 0.000 0.000 1.000
I*C4H9 2 357.000 5.176 0.000 0.000 1.000
K 0 850. 4.25 0.000 0.000 1.000
K+ 0 850. 4.25 0.000 0.000 1.000
KCL 1 1989. 4.186 0.000 0.000 1.000
KH 1 93.3 3.542 0.000 0.000 1.000
KO 1 383.0 3.812 0.000 0.000 1.000
KO2 2 1213. 4.69 0.000 0.000 1.000
KOH 2 1213. 4.52 0.000 0.000 1.000
N 0 71.400 3.298 0.000 0.000 0.000
N*C3H7 2 266.800 4.982 0.000 0.000 1.000
N2 1 97.530 3.621 0.000 1.760 4.000
N2H2 2 71.400 3.798 0.000 0.000 1.000
N2H3 2 200.000 3.900 0.000 0.000 1.000
N2H4 2 205.000 4.230 0.000 4.260 1.500
N2O 1 232.400 3.828 0.000 0.000 1.000
NCN 1 232.400 3.828 0.000 0.000 1.000
NCNO 2 232.400 3.828 0.000 0.000 1.000
NCO 1 232.400 3.828 0.000 0.000 1.000
NH 1 80.000 2.650 0.000 0.000 4.000
NH2 2 80.000 2.650 0.000 2.260 4.000
NH3 2 481.000 2.920 1.470 0.000 10.000
NNH 2 71.400 3.798 0.000 0.000 1.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
96 of ANSYS, Inc. and its subsidiaries and affiliates.
 Transport Data Included with CHEMKIN

Species Geometry
Name
NO 1 97.530 3.621 0.000 1.760 4.000
NO2 2 200.000 3.500 0.000 0.000 1.000
O 0 80.000 2.750 0.000 0.000 0.000
O(Si(OC2H5)3)2 2 522.7 5.25 0.000 0.000 1.000
O2 1 107.400 3.458 0.000 1.600 3.800
O3 2 180.000 4.100 0.000 0.000 2.000
OH 1 80.000 2.750 0.000 0.000 0.000
OSI(OC2H5)2 2 522.7 7.03 0.000 0.000 1.000
PH3 2 251.5 3.981 0.000 0.000 1.000
S 0 847.000 3.839 0.000 0.000 0.000
S*C4H9 2 357.000 5.176 0.000 0.000 1.000
S2 1 847.000 3.900 0.000 0.000 1.000
SH 1 847.000 3.900 0.000 0.000 1.000
SI 0 3036. 2.910 0.000 0.000 0.000
Si(OC2H5)4 2 522.7 7.03 0.000 0.000 1.000
SI(OC2H5)4 2 522.7 7.03 0.000 0.000 1.000
Si(OH)(OC2H5)3 2 522.7 7.03 0.000 0.000 1.000
SI(OH)(OC2H5)3 2 522.7 7.03 0.000 0.000 1.000
SI(OH)2(OC2H5)2 2 522.7 6.35 0.000 0.000 1.000
Si(OH)2(OC2H5)2 2 522.7 6.35 0.000 0.000 1.000
SI(OH)3(OC2H5) 2 522.7 5.75 0.000 0.000 1.000
SI(OH)4 2 522.7 5.25 0.000 0.000 1.000
SI2 1 3036. 3.280 0.000 0.000 1.000
SI2H2 2 323.8 4.383 0.000 0.000 1.000
SI2H3 2 318.2 4.494 0.000 0.000 1.000
SI2H4 2 312.6 4.601 0.000 0.000 1.000
SI2H5 2 306.9 4.717 0.000 0.000 1.000
SI2H6 2 301.3 4.828 0.000 0.000 1.000
SI3 2 3036. 3.550 0.000 0.000 1.000
SI3H8 2 331.2 5.562 0.000 0.000 1.000
SIF 1 585.0 3.318 0.000 0.000 1.000
SIF3 2 309.6 4.359 0.000 0.000 1.000
SIF3NH2 2 231.0 4.975 0.000 0.000 1.000
SIF4 2 171.9 4.880 0.000 0.000 1.000
SIH 1 95.8 3.662 0.000 0.000 1.000
SIH2 2 133.1 3.803 0.000 0.000 1.000
SIH2(3) 2 133.1 3.803 0.000 0.000 1.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 97
Transport Database

Species Geometry
Name
SIH3 2 170.3 3.943 0.000 0.000 1.000
SIH3SIH2SIH 2 331.2 5.562 0.000 0.000 1.000
SIH4 2 207.6 4.084 0.000 0.000 1.000
SIHF3 2 180.8 4.681 0.000 0.000 1.000
SO 1 301.000 3.993 0.000 0.000 1.000
SO2 2 252.000 4.290 0.000 0.000 1.000
SO3 2 378.400 4.175 0.000 0.000 1.000
TMG 2 378.2 5.52 0.000 0.000 1.000

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
98 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 6: Description and Properties of Particles
Use of Particle Tracking to determine particle size distributions in a gas-particle flow requires identific-
ation of a condensed-phase material that may exist in a form that is dispersed within the gas-flow. In
addition, you must specify certain properties of the particle "cloud" that will be tracked. This section
describes the necessary input to the chemistry-set files, which are needed to establish these properties.
Further discussions, of how kinetics rates may be specified to control the particle nucleation, growth,
and transformation, are available in Chapter Particle Size-Distribution Tracking of the Chemkin-Pro
Theory Manual .

Examples are available in the ANSYS Chemkin-Pro Tutorials Manual to illustrate how required information
is presented to the Particle Tracking feature.

6.1. Description and Properties of the Particle Material

6.1.1. Dispersed Material

Within a reactor model that enables Particle Tracking, the simulation treats a particle population as
a collection of tiny solid or liquid material pieces suspended in bulk gas. This dispersed material
concept represents the fact that particles are in a condensed phase and also allows use of existing
surface-kinetics capabilities to handle gas-particle interactions.

Since the particles represent a condensed-phase material, all particle-related definitions are included
in the surface chemistry input file. To declare a dispersed material, the Surface Kinetics keyword MA
TERIAL must be provided at the top of the Surface Kinetics Input file. This allows assignment of a
name to the surface material. This material can then be designated as a dispersed material (that is,
it will be tracked in particle form), using the keyword DISPERSED that follows the MATERIAL
statement. For example,

Figure 6.1: Example of Dispersed Material Declaration

MATERIAL soot
DISPERSED
END

With this entry, the material "soot" will be recognized by ANSYS Chemkin-Pro as a dispersed material.
Note that an END keyword is needed to close the DISPERSED keyword block, although at this time
there is no additional information included in the block.

It is possible to have more than one type of particle co-exist in the same system, although currently
the Particle Tracking equations do not consider interactions between different types of particles. Dif-
ferent types of particles are defined as different dispersed materials. Definitions of multiple dispersed
or non-dispersed materials are separated by the MATERIAL keywords. For example, if a chemical
system contains two types of particles, such that one is called soot and the other is called silicon,

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 99
Description and Properties of Particles

they should be declared in two separate MATERIAL blocks as illustrated in Figure 6.2: Example of
Two Material Blocks (p. 100) .

Figure 6.2: Example of Two Material Blocks

MATERIAL soot
DISPERSED
END
REACTIONS
…
END
MATERIAL silicon
DISPERSED
END
REACTIONS
…
END

6.1.2. Particle Composition

One of the properties differentiating one type of particle from another is the chemical composition
of the particle. The chemical composition of the particles is determined by the chemical composition
of the sole bulk species specified for the dispersed material. There can only be one bulk species spe-
cified. This determines the "chemical unit" of the particle and this "chemical unit" for the initially
formed condensed "species" in the material. This "chemical unit" can be a single atom, a group of
atoms, or a chemical compound. ANSYS Chemkin-Pro identifies the "chemical unit" of the particle by
the sole bulk species on the dispersed material. For example, Figure 6.3: Dispersed Graphite Material
Declaration With Chemical Composition (p. 100) defines a particle type called "soot".

Figure 6.3: Dispersed Graphite Material Declaration With Chemical Composition

MATERIAL soot
DISPERSED
END
BULK/GRAPHITE/ C(B) /1.8/
END
THERMO
C(B) 121286C 1 S 0300.00 5000.00 1000.00 1
0.14901664E+01 0.16621256E-02-0.06687204E-05 0.12908796E-09-0.09205334E-13 2
-0.07074018E+04-0.08717785E+02-0.06705661E+01 0.07181499E-01-0.05632921E-04 3
0.02142298E-07-0.04168562E-11-0.07339498E+03 0.02601595E+02 4
END
REACTIONS
…
END

The BULK declaration line indicates that the core of the "soot" particles consists of units of bulk species
C(B) and the bulk density of the particle core is 1.8 [gm/cm3 ]. The actual chemical composition
of C(B), the core of the "soot" particle, is a single carbon atom as it is defined in the Thermodynamic
Data section that follows the BULK declaration.

Another example is given in Figure 6.4: Dispersed Silicon Dioxide Material Declaration With Chemical
Composition (p. 101) , for a compound particle composed of silicon dioxide.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
100 of ANSYS, Inc. and its subsidiaries and affiliates.
 Description and Properties of the Particle Material

Figure 6.4: Dispersed Silicon Dioxide Material Declaration With Chemical Composition

MATERIAL silicon
DISPERSED
END
BULK/OXIDE/ SIO2(B) /2.533/
END
THERMO
SIO2(B) 72391SI 1O 2 S 298.00 2000.00 1000.00 1
0.48925619E+01 0.41191629E-02-0.94570083E-07-0.80073115E-09 0.25433412E-12 2
-0.11005530E+06-0.23469570E+02 0.22325585E+01 0.12478522E-01-0.28715690E-05 3
-0.96847970E-08 0.62160411E-11-0.10962063E+06-0.10594849E+02 4
END
REACTIONS
…
END

6.1.3. Particle Class

Since the Particle Tracking feature employs the method of moments to solve the size distribution, it
is important to understand the concept of particle class and how this class concept is connected to
surface reactions that describe particle nucleation and mass growth. We define the class of a particle
by the number of bulk species in its core. The "soot" particle declared in Figure 6.4: Dispersed Silicon
Dioxide Material Declaration With Chemical Composition (p. 101) provides an example. A "soot" particle
of class 100 has a core consisting of 100 C(B) species regardless of whether or not other species and
atoms might exist on the surface of the particle.

When a particle nucleus is created from gas-phase precursors, its class, that is, the inception class, is
determined by the stoichiometric coefficient of the bulk species in the nucleation reaction. For example,
the nucleation reaction in Figure 6.5: Nucleation Reaction Creating Particle Nuclei of Class 32 (p. 101)
creates particle nuclei of class 32:

Figure 6.5: Nucleation Reaction Creating Particle Nuclei of Class 32

2A4 => 32C(B) + 20 H(se) + 28.72 open(se) 1.0E10 0.5 0.0

NUCL

The syntax of the nucleation reaction will be discussed in a later section. A surface reaction resulting
in a net gain in the number of bulk species increases the size of the particle and vice-versa.

6.1.4. Mass and Volume of an Individual Particle

The mass of a particle is computed by summing the masses of all bulk species molecules in the core.
According to the particle class definition, the mass of a class j particle becomes
(6.1)

The mass of a single bulk species molecule is assumed to be constant and can be calculated from
(6.2)

where is the molar weight of the bulk species and is the Avogadro
number. The volume of a class j particle can be calculated from its mass and bulk density of the
particle core as

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 101
Description and Properties of Particles

(6.3)

The bulk density of the particle core has implicitly accounted for the effect of molecule packing
inside the core and its value is given when the bulk species is declared. It thus can be seen that both
particle mass and volume are proportional to its class. Up to this point, there is no assumption regard-
ing the shape of the particles so Equation 6.1 (p. 101) to Equation 6.3 (p. 102) are generally applicable
to particles of all shapes.

6.1.5. Diameter and Surface Area of an Individual Particle

However, in order to derive a characteristic length scale of a particle, it is necessary to make assumption
about its geometric shape. Currently, we assume that all particles are spherical. Accordingly, the
representative diameter of a class j particle can be written as

(6.4)

The sphere-equivalent surface area of a class j particle is then given as

(6.5)

In the above equations,

(6.6)

and
(6.7)

are respectively the "unit" diameter and the "unit" surface area of the bulk species in particle core.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
102 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 7: Using the FITDAT Utility
FITDAT is a utility that produces the polynomial fitting coefficients required as input for each species
defined in a Gas-phase Kinetics or Surface Kinetics input file. The program accepts a molecule description
in the form of character-string keywords, followed by thermodynamic data in a variety of formats. It
then performs a least-squares fitting procedure for thermodynamic data, and writes an output file (e.g.,
fitdat.out) that contains the fit results and information about the quality of the fit. The file may also
contain error diagnostics. The default format for the fit results is polynomial fitting coefficients for each
of two temperature-ranges, as expected by the Gas-phase Kinetics and Surface Kinetics Pre-processors.
An optional output format is also available if more than two temperature-ranges are desired.

Details of the various input formats for the thermodynamic data are described in FITDAT Examples (p. 109)
. The first option is to input a table of specific heat, enthalpy, and entropy values as functions of tem-
perature. Several formats are accepted, corresponding to those used by standard references for thermo-
dynamic data. The second option is to input thermodynamic data in the form of polynomial fitting
coefficients, which FITDAT will convert to the format used by ANSYS Chemkin-Pro. Again, several formats
are accepted, corresponding to those used by standard compilations of thermodynamic data. The third
option is to input the molecule's standard enthalpy, standard entropy, and vibrational frequencies,
which are then used to estimate the thermodynamic properties.

The fit results can be cut and pasted directly into a thermodynamics data file, or a Gas-phase Kinetics
or Surface Kinetics input file for use with ANSYS Chemkin-Pro. In addition to this output, FITDAT creates
file(s) named species_name.csv (e.g., H2.csv) containing a table of comma-delimited data for each input
species. These files facilitate visualization of evaluated fit results compared to the user's input data.

7.1. Running FITDAT from the User Interface

In the ANSYS Chemkin-Pro Interface, FITDAT is run from the Utility tab or menu. To open the FITDAT
panel, select the Utility > Run ‘FitDat’ Polynomial Equation Fitting Utility... option. The panel shown
in Figure 7.1: Utilities—‘Fitdat’ Polynomial Equation Fitter (p. 104) will be displayed in the Working Area
of the User Interface.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 103
Using the FITDAT Utility

Figure 7.1: Utilities—‘Fitdat’ Polynomial Equation Fitter

The user must first assemble an input file that describes the fitting operation desired for the FITDAT
session. The syntax of that input file is described in Keyword Syntax and Rules (p. 105) . Once the input
file is assembled, FITDAT can be run by completing the following steps:

1. Use the Working Dir browse or pull-down menu tools to select a working directory. This is the dir-
ectory where output files from the FITDAT run will be created.

2. Use the Input File browse or pull-down menu tools to select an input file. The syntax of the input
file is described in Keyword Syntax and Rules (p. 105) .

3. Select an Output File name. Type a new name in the text box if you want to modify it from the
default.

4. Use the Run FitDat button to execute the FITDAT utility.

5. Use the View Results button to examine the output file.

6. The user can import a FITDAT species_name.csv file into the ANSYS Chemkin-Pro Post-Processor to
plot the fitting results. For more information about the Post-Processor, see the Chemkin-Pro Visual-
ization Manual .

7.2. Programming with FITDAT

The FITDAT Utility is written as a FORTRAN subroutine that is called from a driver routine, and is part
of the ANSYS Chemkin-Pro library. We provide both C++ and FORTRAN driver routines. The driver routine
performs the function of allocating total memory usage through definition of array sizes, as well as
opening input and output files. FITDAT checks internally to ensure that the allocated work arrays are
sufficiently large to process the input data. Users modifying the programs should be experienced with

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
104 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Keywords

compiling and linking program files on their operating system and must have either a C++ or FORTRAN
compiler installed.

7.3. Keyword Syntax and Rules

The FITDAT Utility input is in a Keyword format. On each input line, an identifying Keyword must appear
first. For some Keywords only the Keyword itself is required, while for others, additional information is
required. The order of the Keyword input is generally unimportant. The rules governing the syntax of
the Keyword images are listed below:

Table 7.1: Summary of Rules for Keywords

Rule Description
1 The first character-string in the line must be a keyword; the length of the
character-string depends on keyword descriptions.
2 Any further input associated with the keyword can appear anywhere after
the keyword, through column 100. The specific starting column is not
important, as long as there is at least one space after the keyword.
3 When more than one piece of information is required, the order in which the
information appears is unimportant.
4 When numbers are required as input, they may be stated in either integer,
floating point, or scientific "E" format. The utility converts the numbers to the
proper type. The double precision specifier is not recognized; however,
conversion to double precision is done internally as necessary.
5 When more than one piece of information is required, the pieces are delimited
by one or more blank spaces.

7.4. FITDAT Keywords

Table 7.2: FITDAT Keywords

Keyword Definition
SPEC A species character-string symbol, to be used in the thermodynamic data
and in an ANSYS Chemkin-Pro reaction mechanism, and in the name of the
post-processing data file.
Parameters Optional/Reqd. Units Examples
Species Required -- SPEC OH
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source.
ELEM The elemental composition of the species.
Parameters Optional/Reqd. Units Examples
Element Required -- ELEM O 1

ELEM H1
Number of Required -- ELEM O 1
elements

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 105
Using the FITDAT Utility

Keyword Definition
ELEM H 1
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source
DIAG The level of fitting procedure diagnostics printed to the output file. DIAG
or DIAG 1 will print a summary of data vs. polynomial evaluation relative
errors. DIAG 2 will print tables of input table vs. polynomial evaluations, as
well as the summary of relative error.
Parameters Optional/Reqd. Units Examples
Diagnostic Optional -- DIAG 2
level
Keyword Us- Optional keyword. By default, no diagnostics are
age printed.
NOTE Print a 6-character legend to columns 19-24 of the output thermodynamic
data. For example, NOTE 101602 notes the date of October 16, 2002, while
NOTE Jan888 notes a JANAF data source.
Parameters Optional/Reqd. Units Examples
Legend Required -- NOTE
101602

NOTE
Jan888
Keyword Us- Optional keyword. By default, no notes are printed.
age
PHAS The phase of the species, G (gas), L (liquid), or S (solid).
Parameters Optional/Reqd. Units Examples
Phase Required -- PHAS G
Keyword Us- Optional keyword. By default, the phase G is used
age unless it can be determined from data source.
LINR The linearity of the molecule; Y (molecule is linear) or N (no).
Parameters Optional/Reqd. Units Examples
Linearity Required -- LINR Y
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source.
TMIN The minimum temperature requirement for the polynomial; if TMIN is lower
than the starting temperature of input data, thermodynamic properties will
be extrapolated at this point.
Parameters Optional/Reqd. Units Examples
Temperature Required K TMIN 300
Keyword Us- Optional keyword. By default, the minimum
age temperature is 300 K unless it can be determined from
data source.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
106 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Keywords

Keyword Definition
TMAX The maximum temperature requirement for the polynomial; if TMAX is
greater than the ending temperature of input data, thermodynamic
properties will be extrapolated at this point.
Parameters Optional/Reqd. Units Examples
Temperature Required K TMAX
5000
Keyword Us- Optional keyword. By default, the maximum
age temperature is 5000 K unless it can be determined
from data source.
TEMP One or more temperatures dividing the ranges of the polynomial, at which
the functional values are constrained; all TEMP values must be between
TMIN and TMAX. Each TEMP given will result in a set of polynomial
coefficients. If no TEMP is given, there will be one set of coefficients.
Parameters Optional/Reqd. Units Examples
Temperature Required K TEMP 1500
or temperature
range TEMP 1000
2000
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source.
H298 Species' formation enthalpy at 298.15 K.
Parameters Optional/Reqd. Units Examples
Enthalpy Required kcal/mole H298 9.32
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source.
NO298 Indicates that the FITDAT program should not try to constrain the species'
formation enthalpy at the 298.15 K value. Normally the FITDAT program
will attempt to exactly match the temperature fit at the 298.15 K point, but
in some cases (for example, the data point is not available) it may be
desirable to remove this constraint.
Parameters Optional/Reqd. Units Examples
-- -- NO298
Keyword Us- Optional keyword. By default, the fit is constrained to
age exactly match the input value at 298.15 K.
S298 Species' formation entropy at 298.15 K.
Parameters Optional/Reqd. Units Examples
Entropy Required cal/mole S298 43.88
Keyword Us- Optional keyword. By default, this keyword is not used
age unless it can be determined from the data source.
DATA A table of data will follow, the format and contents of which depends on
the data type given with this keyword.
Parameters Optional/Reqd. Calorie-based Examples
Units

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 107
Using the FITDAT Utility

Keyword Definition
Type of data Required -- DATA
table CHEM

DATA
JANAF

DATA NIST

DATA
NASA
Keyword Us- Optional keyword. By default, the DATA CHEM option
age is used.
POLY A set of polynomial data will follow, the format and contents of which
depends on the polynomial type given with this keyword. The CHEM option
will display ANSYS Chemkin-Pro-formatted polynomial records. The SHOM
option will display Shomate polynomial records. The NASA option will
display NASA-formatted polynomial records.
Parameters Optional/Reqd. Calorie-based Examples
Units
Set of Required -- POLY
polynomial CHEM
data
POLY
SHOM

POLY
NASA
Keyword Us- Optional keyword. By default, the POLY CHEM option
age is used.
VIBE One or more species’ vibrational frequency.
Parameters Optional/Reqd. Units Examples
Vibrational Required cm-1 VIBE 999.83
frequency
Keyword Us- Optional keyword.
age
NPTS Number of points to generate from TMIN to TMAX, when evaluating
properties data from POLY or VIBE.
Parameters Optional/Reqd. Units Examples
Number of Required -- NPTS 50
points
Keyword Us- Optional keyword. By default, 100 points are
age generated.
DELT Temperature increment used from TMIN to TMAX, when evaluating
properties data from POLY or VIBE.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
108 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Examples

Keyword Definition
Temperature Required K DELT 50
Keyword Us- Optional keyword. By default, DELT value depends on
age the NPTS value.
END End of input, and start of the fitting process for the current species.
Keyword Us- Required keyword.
age

7.5. FITDAT Examples

This section discusses input files that allow FITDAT to provide thermodynamic data fitting coefficients
using several different methods. These examples show NIST, Shomate, NASA, and other data formats
(DATA CHEM Input Format (p. 109) through VIBE Input Format (p. 113) ).

FITDAT is run from the ANSYS Chemkin-Pro Interface by selecting it under Utility on the ribbon or the
menu bar (see FITDAT Utility for Fitting Polynomials to Thermodynamic Data for more information).
After running FITDAT, users may then launch the Chemkin-Pro Post-Processor using the View >
Graphical Post-processor option. This action will actually result in a warning message and the display
of a "Sample Plot", as FITDAT does not produce a typical solution file like other Chemkin-Pro problem
and FITDAT results will therefore need to be plotted using the Import option in the Chemkin-Pro Post-
Processor. The user selects the File > Import option in the Post-Processor. This opens a file browser to
allow the user to select a species_name.csv file for plotting of fit results. After the file has been selected,
further select the following items from the Select the Import File Format dialog: Comma radio button,
Skip 2 lines of text (Skip slider control), and Read column titles check box.

7.5.1. DATA CHEM Input Format

This is an example of the minimum input required to fit default type of data, which is four columns
consisting of temperature (K), and species properties C p (cal/mole-K), S (cal/mole-K), and H (T) - H
(298) (kcal/mole). Defaults are PHAS=G, TMIN=300, and TMAX=5000, the first and last positive data
points, but keywords may be used to supersede these values.

Figure 7.2: DATA CHEM Input File

SPEC OH
ELEM O 1
ELEM H 1
H298 9.32
TEMP 1500
DATA
0300.00 007.165 043.926 000.013
0400.00 007.087 045.974 000.725
:
4900.00 009.232 065.778 038.571
5000.00 009.249 065.965 039.495
END

7.5.2. POLY CHEM Input Format

This is an example of the minimum input required to fit data evaluated from an existing ANSYS
Chemkin-Pro -format polynomial; defaults SPEC=OH, ELEM, PHAS=G , TMIN=300, TMAX=5000, and

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 109
Using the FITDAT Utility

TEMP=1000 are obtained from the polynomial, and H298 by an evaluation of the polynomial, but
keywords may be used to supersede these values. This option might be used to generate fits for a
different temperature range where the original data are no longer available.

Figure 7.3: POLY CHEM Input File

POLY CHEM
OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1
0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2
0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3
0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01
END

FITDAT evaluates the ANSYS Chemkin-Pro polynomial as described in Running FITDAT from the User
Interface (p. 103) , to obtain thermodynamic properties for fitting. A table of NPTS temperatures from
TMIN to TMAX will be used to evaluate the properties; keywords NPTS or DELT may be used to
modify this phase.

7.5.3. DATA NIST Input Format

This is an example of the minimum input required to fit NIST-format data, which is 5 columns consisting
of temperature (K), and species properties , ,
and . Input data can be obtained
, p. 124
from the NIST Chemistry WebBook[9] (p. 369) using the following steps:

1. At the start of the NIST menu (http://webbook.nist.gov/chemistry/form-ser.html), choose calorie-

based units in the toggle under question #3, when selecting the desired units for thermodynamic
data.

2. Perform a Formula Search (for example, search for OH).

3. Select View Table option under the Heat Capacity heading.

4. In the table view, highlight and copy the table text, then paste into a text file.

Defaults are PHAS=G, and TMIN=300, TMAX=6000, the first and last positive data points greater
than 298, but keywords may be used to supersede these values.

Figure 7.4: DATA NIST Input File

SPEC OH
ELEM O 1
ELEM H 1
H298 9.318131
TEMP 1500.
DATA NIST
300. 7.16 43.95 43.91 0.01
400. 7.09 46.00 44.19 0.73
:
5900. 9.41 67.53 59.42 47.89
6000. 9.43 67.69 59.55 48.83
END

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
110 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Examples

7.5.4. POLY SHOM Input Format

This is an example of the minimum input required to convert a Shomate polynomial to ANSYS Chemkin-
Pro format; The Shomate equations are given in Equation 7.1 (p. 111) through Equation 7.3 (p. 111) ,
where t = Temperature(K)/1000. Parameters (A, B, C, D, E, F, G, and H°f,298) can be obtained from
the NIST Chemistry WebBook.[9] (p. 369)

1. At the start of the NIST menu(http://webbook.nist.gov/chemistry/form-ser.html), choose calorie-

based units in the toggle under question #3, when selecting the desired units for thermodynamic
data.

2. Perform a Formula Search (for example, search for OH).

3. Highlight and copy the table of parameters (including the heading row and the rows for the A ,
B , C , D , E , F , G parameters), then paste these into a text file.

Defaults are PHAS=G, TMIN=298, TMAX=6000, and TEMP=1000 are obtained from the Shomate
data, and H298 by an evaluation of the polynomial, but keywords may be used to supersede the
defaults.

Figure 7.5: POLY SHOM Input File

SPEC OH
ELEM O 1
ELEM H 1
POLY SHOM
Temperature (K) 298. - 1300. 1300. - 6000.
A 7.714551 6.870701
B -2.715801 1.126790
C 3.251781 -0.194724
D -0.919332 0.013085
E -0.000319 -0.656747
F 7.110691 6.313191
G 53.91451 51.17510
END

(7.1)

(7.2)

(7.3)

A table of NPTS temperatures from TMIN to TMAX will be used to evaluate the properties; keywords
NPTS or DELT may be used to modify this process.

7.5.5. DATA NASA Input Format

This is an example of the minimum input required to fit NASA-format data, which is at least four
columns consisting of temperature (K), and species properties C p (cal/mole-K), H (T) - H (298) (kc-
al/mole), and (cal/mole-K). NASA data can be obtained from the Properties From Coefficients (PFC)
[9] (p. 369) program; request calorie-based units, and highlight, copy, and paste the resulting table
into a text file. Defaults are PHAS=G , TMIN=300, TMAX=6000, the first and last positive data points,
and H298 is the column 6 value at T=298.15, but keywords may be used to supersede the defaults.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 111
Using the FITDAT Utility

Figure 7.6: DATA NASA Input File

SPEC OH
ELEM O 1
ELEM H 1
DATA NASA
! THERMODYNAMIC FUNCTIONS CALCULATED FROM COEFFICIENTS FOR OH
! T Cp H-H298 S -(G-H298)/T H delta Hf log K
! deg-K cal/mol-K kcal/mol cal/mol-K cal/mol-K kcal/mol kcal/mol
0 0. -2.106 0. INFINITE 6.803 8.853 INFINITE
200 7.293 -0.707 41.035 44.572 8.202 8.877 -8.9035
298.15 7.143 0.000 43.915 43.915 8.910
:
:
5900 9.620 48.463 67.672 59.458 57.373 6.636 0.3749
6000 9.625 49.425 67.834 59.596 58.335 6.573 0.3790
END

7.5.6. POLY NASA Input Format

This is an example of the minimum input required to convert a NASA polynomial[10] (p. 369) to
Chemkin-Pro format. The equations defining polynomials are given in Equation 7.4 (p. 113) through
Equation 7.6 (p. 113) . NASA polynomial data can be obtained from the Properties From Coefficients
(PFC)[11] (p. 369), p. 124 and then highlighted, copied, and pasted into a text file. Defaults for SPEC,
ELEM, PHAS, TMIN, TMAX, TEMP, and H298 are obtained from the polynomial, but may be superseded
by keyword usage.

Figure 7.7: POLY NASA Input File

POLY NASA
OH D0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37.
3 g 4/02 O 1.00H 1.00 0.00 0.00 0.00 0 17.00734 37278.206
200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.106
-1.998858990E+03 9.300136160E+01 3.050854229E+00 1.529529288E-03-3.157890998E-06
3.315446180E-09-1.138762683E-12 0.000000000E+00 2.991214235E+03 4.674110790E+00
1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.106
1.017393379E+06-2.509957276E+03 5.116547860E+00 1.305299930E-04-8.284322260E-08
2.006475941E-11-1.556993656E-15 0.000000000E+00 2.019640206E+04-1.101282337E+01
6000.000 20000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.106
2.847234193E+08-1.859532612E+05 5.008240900E+01-5.142374980E-03 2.875536589E-07
-8.228817960E-12 9.567229020E-17 0.000000000E+00 1.468393908E+06-4.023555580E+02
END

Figure 7.8: Format details for POLY NASA Input Files

line 1: OH is species name

line 2: 3 is the number of temperature ranges
5 sets of elemental composition, that is, 'O 1.00' and 'H 1.00'
0 in the next field indicates a gas
17.00734 is the molecular weight
37278.206 is H298 heat of formation, J/mol
line 3: 200-1000 is the first temperature range,
7 is the number of Cp/R polynomial coefficients,
-2,-1,0,1,2,3,4,0 are the T exponents for the coefficients,
8813.106 is H(298)-H(0), J/mol
line 4: a1 through a5 for temperatures 200-1000K
line 5: a6 through a7 for temperatures 200-1000K, a8 (not used),
integration constants b1, b2
lines 6-end: same as 3-5, for more temperature ranges

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
112 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Examples

The resulting non-dimensional thermodynamic properties are

(7.4)

(7.5)

(7.6)

A table of NPTS temperatures from TMIN to TMAX will be used to evaluate the properties; keywords
NPTS or DELT may be used to modify this process.

7.5.7. DATA JANAF Input Format

This is an example of the minimum input required to fit JANAF-format data, which is at least five
columns consisting of temperature (K), and species properties C p (J/mole-K), (J/mole-K), (J/mole-
K), and H (T) - H (298) (kJ/mole). Defaults SPEC=OH, PHAS=G , and ELEM are obtained from the CODE
line, TMIN=300, TMAX=6000 are the first and last positive data points greater than 298, and H (298)
(kJ/mole) is the column 6 value at T=298.15, but keywords may be used to supersede the defaults.

Figure 7.9: DATA JANAF Input File

DATA JANAF

! Janaf table documentation:

! Col 2-10: Temperature (K)
! Col 11-19: Heat Capacity, Cp (J/K-mole)
! Col 20-29: Entropy, S (J/K-mole)
! Col 30-39: Gibbs Free Energy, G (J/K-mole)
! Col 40-51: Relative Enthalpy, H-H298 (kJ/mole)
! Col 52-62: Enthalpy of Formation, Hf (kJ/mole)
! Col 63-74: Gibbs Energy of Formation, Gf (kJ/mole)
! Col 75-85: log (Equilibrium constant of formation), log(Keq(T))
! Note: some of the above are in KJ and some in J.CODE = 300 H1O1(g)

CODE = 300 H1O1(g)

!Hydroxyl (OH) H O (g)

! 1 1
0 0. 0. INFINITE -9.172 38.390 38.390 INFINITE
25 29.487 106.145 447.063 -8.523 38.411 38.109 -79.625
50 31.487 127.111 282.386 -7.764 38.391 37.805 -39.494
75 32.719 140.171 232.937 -6.957 38.390 37.516
:
:
5900 39.350 282.564 248.604 200.369 27.391 -39.860 0.353
6000 39.423 283.226 249.175 204.308 27.019 -40.997 0.357

!PREVIOUS: June 1977 (1 atm) CURRENT: June 1977 (1 bar)

END

7.5.8. VIBE Input Format

This is an example of the minimum input required to fit vibrational frequency data. Defaults are
PHAS=G, TMIN=300, TMAX=6000, and LINR=No (from the fact of more than one VIBE), but keywords
may be used to supersede the defaults.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 113
Using the FITDAT Utility

This method is provided for use in cases where little or no information is available in the literature
about the molecule of interest. It contains a number of approximations:

1. Translational contributions to the heat capacity are treated classically via the equipartition function.
This is generally a good assumption.

2. Rotational contributions to the heat capacity are treated classically via the equipartition function.
This is a good assumption for most molecules at higher temperatures.

3. Hindered internal rotors are not explicitly treated, but rather approximated as vibrations. This is
a less-good approximation.

In all cases, these approximations are more likely to break down at lower temperatures.

Figure 7.10: VIBE Input File

SPEC SIH2
ELEM SI 1
ELEM H 2
H298 58.0
S298 49.4
TEMP 1000
VIBE 999.83
VIBE 2011.69
VIBE 2001.72
END

7.5.9. Example FITDAT Outputs

Figure 7.11: Example fitdat.out file (p. 114) shows the fitdat.out file that will be created if the DATA
CHEM input file discussed in DATA CHEM Input Format (p. 109) is run through the FITDAT utility.

Figure 7.11: Example fitdat.out file

**************************************************************
* CHEMKIN Release 4.0 *
* FITDAT Application *
* Thermodynamic properties fitting program. *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************

WORKING SPACE REQUIREMENTS

PROVIDED REQUIRED
INTEGER 112 112
REAL 9534 9534

Reading keyword data...

Setting SPEC name: OH
Setting ELEM # 1: O 1
Setting ELEM # 2: H 1
Setting H298: 9.320E+00 Kcal/mole
Setting TEMP # 1: 1.000E+03 K
End of keyword input for species OH

Species OH Fit:
OH O 1H 1 G 300.000 5000.000 1000.00 1
0.29446142E+01 0.91447172E-03-0.17338418E-06 0.95183610E-11 0.46042672E-15 2

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
114 of ANSYS, Inc. and its subsidiaries and affiliates.
 FITDAT Examples

0.38598718E+04 0.52419727E+01 0.35069641E+01 0.12114174E-02-0.44383205E-05 3

0.53991545E-08-0.19835349E-11 0.36200845E+04 0.18923732E+01 4

Reading keyword data...

End of input file...

Figure 7.12: Example fitdat.out file with more than two temperature ranges (p. 115) shows example
output that would result if the input discussed in DATA CHEM Input Format (p. 109) is modified to
include polynomial coefficients for more than two temperature ranges (for example, adding keyword
line: TEMP 2500).

Figure 7.12: Example fitdat.out file with more than two temperature ranges

**************************************************************
* CHEMKIN Release 4.0 *
* FITDAT Application *
* Thermodynamic properties fitting program. *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************

WORKING SPACE REQUIREMENTS

PROVIDED REQUIRED
INTEGER 112 112
REAL 9534 9534

Reading keyword data...

Setting SPEC name: OH
Setting ELEM # 1: O 1
Setting ELEM # 2: H 1
Setting H298: 9.320E+00 Kcal/mole
Setting TEMP # 1: 1.000E+03 K
Setting TEMP # 2: 2.500E+03 K
End of keyword input for species OH

Species OH Fit:
OH O 1H 1 G 300.000 5000.000 1
TEMP 300.000 1000.000 2500.000 5000.000
0.31521126E+01 0.77090695E-03-0.15393767E-06 0.13363294E-10-0.27768811E-15
0.36675921E+04 0.39045946E+01
0.34408417E+01-0.28167277E-03 0.83197801E-06-0.34404565E-09 0.44913015E-13
0.37077941E+04 0.26162167E+01
0.37729215E+01-0.61576963E-03-0.15821000E-06 0.13103019E-08-0.61722943E-12
0.35916670E+04 0.76556823E+00

Reading keyword data...

End of input file...

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 115
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
116 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 8: CHEMKIN Project Input: Keyword Syntax
and Rules
In most cases, a Reactor Model input file is written by the ANSYS Chemkin-Pro Interface before a simu-
lation run based on the Chemkin-Pro Project Input. The panel context and "bubble" help within the
Interface provide basic guidance for setting up model-specific input parameters. However, in some
cases users may want further information about a model parameter usage and in other cases they may
want to assemble their own input files outside of the User Interface. For such cases, this chapter together
with Reference Guide to Project Input Keywords (p. 119) and Alphabetical Listing of Project Input
Keywords (p. 133) contain detailed information about input options for each Reactor Model. This chapter
provides an overview of the syntax and rules for such parameter input.

User input information is generally written to a Reactor Model input file in "keyword" format. In this
format, each input line starts with an identifying keyword. For some input, only the keyword itself is
required, while others require one or more pieces of additional information. Many keywords have default
values associated with them. If these default values are appropriate for the user’s problem, then these
keywords do not need to be included in the input file. In the case of restarts or continuation problems,
some of the parameters can be changed from what was used in the previous solution. If these keywords
are not included or not changed in the input keyword list for continuations or restarts, then the para-
meters will retain their former values. In the list of keywords that follow, we indicate whether or not
each keyword may be changed on a restart from a previous solution. The order of the keyword input
is not important. The general rules governing the syntax of the keyword lines are listed in
Table 8.1: Summary of the Rules for Keywords (p. 117).

Note:

Note that you can turn on or off the display of the "Keyword" associated with an ANSYS
Chemkin-Pro Interface input parameter, using the modal option in the Preferences panel.

Table 8.1: Summary of the Rules for Keywords

Rule Description
1 The first character-string in the line must be a keyword; the length of the
character-string depends on keyword descriptions.
2 Any further input associated with the keyword can appear anywhere after
the keyword, through column 80. The specific starting column is not important,
as long as there is at least one space after the keyword.
3 When more than one piece of information is required, the order in which the
information appears is important.
4 When numbers are required as input, they may be stated in integer,
floating-point, or "E" format. ANSYS Chemkin-Pro converts the numbers to
the proper type internally. The double precision specification D is not

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 117
CHEMKIN Project Input: Keyword Syntax and Rules

Rule Description
recognized; however, the double precision conversion will be done internally,
as necessary.
5 When species names are required as input, they must appear exactly as they
are specified in the Gas-phase Kinetics and Surface Kinetics input files.
6 When more than one piece of information is required, the pieces are delimited
by one or more blank spaces.
7 If contradictory or duplicate keywords are input, ANSYS Chemkin-Pro uses
the information that is last read. Under some circumstances, this will result
in a warning printed to the output file.
8 A "comment" line is one that has either a period (.), slash (/), or exclamation
mark (!) as the first non-blank character. In addition, on any Keyword line,
any input that follows an exclamation mark is taken as a comment. All input
lines, including comments, are printed to the output.
9 The keyword END must be the last input card. END keywords are required
between sets of parameters for continuations.
10 If no parameter is given, then the keyword stands alone on the input line;
keywords with parameters are demonstrated with examples.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
118 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 9: Reference Guide to Project Input Keywords
In this chapter, we group the available input reactor project input options (keywords) according to the
Reactor Model with which they may be used. Note that many keywords can be used with several different
Reactor Models and that there are a few cases where keywords that share the same name may have
different meanings for different Reactor Models. General information about keyword syntax and rules
is given in CHEMKIN Project Input: Keyword Syntax and Rules (p. 117). A detailed, alphabetical listing of
all keywords is given in Alphabetical Listing of Project Input Keywords (p. 133). This chapter is meant to
serve as a quick cross-reference to the more detailed information in Alphabetical Listing of Project Input
Keywords (p. 133).

9.1. Closed 0-D Reactor Models

9.1.1. Internal Combustion HCCI Engine

The following keywords can be used to build an input file for an IC HCCI Engine Reactor Model:

ADAP (p. 135), ADD (p. 135), AEXT (p. 136), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140), AGGE (p. 140),
AGGFD (p. 141), AGGMN (p. 141), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ATLS (p. 150), ATOL (p. 151),
AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), CAADV (p. 158), CAATQ (p. 158), CKTRN (p. 161), CLSC (p. 161),
CLSM (p. 162), CMPR (p. 163), CNTN (p. 164), CNTT (p. 165), COLR (p. 165), CRLN1 (p. 169), CRLN2 (p. 169),
CRRD1 (p. 169), CRRD2 (p. 170), CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUT-
PUT_WRITE (p. 171), CYBAR (p. 173), DEG0 (p. 173), DELT (p. 174), DIST (p. 176), DTDEG (p. 178),
DTIGN (p. 178), DTSV (p. 180), EGRR (p. 181), END (p. 184), EPSR (p. 188), EPSS (p. 189), EPST (p. 190),
EQUI (p. 191), FUEL (p. 204), FVCP (p. 205), GFAC (p. 207), GMHTC (p. 208), GVEL (p. 212), HIMP (p. 212),
HTC (p. 215), HTCPRO (p. 216), ICEN (p. 219), ICHF (p. 218), ICHH (p. 219), ICHT (p. 220), ICHW (p. 220),
IPSR (p. 226), KLIM (p. 229), LODR (p. 231), LOLR (p. 232), MAXIT (p. 233), MCUT (p. 234), MMASS (p. 236),
NADAP (p. 239), NCANG (p. 240), NEWRUN (p. 241), NMOM (p. 242), NNEG (p. 244), NO_SDOUT-
PUT_WRITE (p. 243), NOCG (p. 245), NO_XMLOUTPUT_WRITE (p. 243), NREV (p. 248), NSOL (p. 249), OP-
MV (p. 253), OPOC (p. 253), OXID (p. 253), PNDE (p. 258), POLN1 (p. 260), POLN2 (p. 260), PRDL (p. 261),
PRES (p. 262), PRNT (p. 263), PROE (p. 265), PSBAR (p. 267), PTM_SECTION_SIZEDEP_A0 (p. 268),
PTM_SECTION_SIZEDEP_COLEFF (p. 269), PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SEC-
TION_SIZEDEP_HAMAKER (p. 270), PTM_SECTION_USERBULKROP (p. 271), PTM_SECTIONAL (p. 272),
PVFE (p. 273), PVS0 (p. 274), PVSN (p. 274), PVST (p. 275), QEXP (p. 276), QFUN (p. 277), QLOS (p. 278),
QPRO (p. 279), QRGEQ (p. 281), REAC (p. 284), RELAXC (p. 286), RLGAS (p. 288), RLMIX (p. 289), ROP (p. 290),
RPM (p. 291), RSTR (p. 291), RTLS (p. 293), RTOL (p. 294), SCLM (p. 298), SCLS (p. 299), SDOUT-
PUT_WRITE (p. 243) SENT (p. 301), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSTT (p. 310), STPT (p. 312),
SVS0 (p. 314), SVSS (p. 314), SVST (p. 314), TEMP (p. 319), TEXP (p. 321), TIFP (p. 324), TIME (p. 326),
TLIM (p. 329), TRAN (p. 332), TRES (p. 334), TRST (p. 335), TSTR (p. 338), TTIM (p. 340), UIGN (p. 342),
UREF (p. 344), USET (p. 345), VCPRO (p. 348), VOLC (p. 353), VOLD (p. 353), WENG (p. 357), WOSP1 (p. 359),
WOSP2 (p. 359), WOSP3 (p. 359), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 119
Reference Guide to Project Input Keywords

9.1.2. Closed Homogeneous Batch Reactor

The following keywords can be used to build an input file for a Closed Homogeneous Reactor Model:

ADAP (p. 135), ADD (p. 135), AEXT (p. 136), AFRA (p. 138), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140),
AGGE (p. 140), AGGFD (p. 141), AGGMN (p. 141), AINT (p. 142), AREA (p. 144), AREAQ (p. 145), AROP (p. 146),
ASEN (p. 146), ASTEPS (p. 148), ATLS (p. 150), ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154),
BLKEQ (p. 155), BULK (p. 157), CLSC (p. 161), CLSM (p. 162), CNTN (p. 164), CNTT (p. 165), COLR (p. 165),
CONP (p. 166), CONV (p. 167), COTV (p. 167), CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170),
CSVOUTPUT_WRITE (p. 171), DELT (p. 174), DIST (p. 176), DTIGN (p. 178), DTSV (p. 180), EGRR (p. 181),
END (p. 184), ENRG (p. 186), EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190), EQUI (p. 191),
ETCH (p. 192), FUEL (p. 204), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), IPSR (p. 226),
IRET (p. 227), ISTP (p. 228), KLIM (p. 229), MAXIT (p. 233), MCUT (p. 234), MMASS (p. 236), NADAP (p. 239),
NEWRUN (p. 241), NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NOCG (p. 245),
NO_XMLOUTPUT_WRITE (p. 243), NOCG (p. 245), NSOL (p. 249), OXID (p. 253), PBDEN (p. 255), PNDE (p. 258),
PPRO (p. 261), PRES (p. 262), PRNT (p. 263), PROE (p. 265), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SEC-
TION_SIZEDEP_COLEFF (p. 269), PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HA-
MAKER (p. 270), PTM_SECTION_USERBULKROP (p. 271), PTM_SECTIONAL (p. 272), PVFE (p. 273),
QFUN (p. 277), QLOS (p. 278), QPRO (p. 279), QRGEQ (p. 281), QRSEQ (p. 281), REAC (p. 284), RELAXC (p. 286),
RLGAS (p. 288), RLMIX (p. 289), ROP (p. 290), RSTR (p. 291), RTLS (p. 293), RTOL (p. 294), SCLM (p. 298),
SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENG (p. 301), SENT (p. 301), SFAC (p. 302),
SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSTT (p. 310), STPT (p. 312), SURF (p. 313), TAMB (p. 316),
TEMP (p. 319), TGIV (p. 322), TIFP (p. 324), TIME (p. 326), TLIM (p. 329), TPRO (p. 330), TRAN (p. 332),
TRES (p. 334), TRST (p. 335), TSRF (p. 336), TSTR (p. 338), TTIM (p. 340), UIGN (p. 342), USET (p. 345),
VOL (p. 353), VPRO (p. 354), VTIM (p. 355), WENG (p. 357), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243)

9.1.3. Closed Partially Stirred Reactor

The following keywords can be used to build an input file for a Closed PaSR Reactor Model:

ADAM (p. 134), ATOL (p. 151), BDF (p. 153), CFL (p. 160), CHEM (p. 160), CLSE (p. 162), CMIX (p. 163),
CTOL (p. 172), CURL (p. 172), DASP (p. 173), DT (p. 177), DT0 (p. 177), DTMX (transient) (p. 179), DTSV (p. 180),
END (p. 184), EQUI (p. 191), IEM (p. 222), INIT (p. 222), KOUT (p. 230), MAXIT (p. 233), MAXTIME (p. 233),
MIX (p. 235), MIXT (p. 236), NCFIT (p. 240), NDPR (p. 241), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243),
NOCG (p. 245), NO_XMLOUTPUT_WRITE (p. 243), NOJC (p. 246), NPAR (p. 247), PDF (p. 256), PRES (p. 262),
QRGEQ (p. 281), QRSEQ (p. 281), RELAXC (p. 286), RLGAS (p. 288), RLMIX (p. 289), RSTR (p. 291), RTOL (p. 294),
SCAT (p. 295), SDOUTPUT_WRITE (p. 243), SIZE (p. 304), SSMAXITER (p. 309), TEMP (p. 319), TIME (p. 326),
TRES (p. 334), TRMAXITER (p. 334), VOL (p. 353), VPRO (p. 354), WELL (p. 357), XMLOUTPUT_WRITE (p. 243)

9.1.4. Closed Plasma Reactor

The following keywords can be used to build an input file for a Closed Plasma Reactor Model:

ABSL (p. 134), ADAP (p. 135), AEXT (p. 136), AFRA (p. 138), AGGD (p. 140), AGGE (p. 140), AINT (p. 142),
AREA (p. 144), AREAQ (p. 145), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ATIM (p. 149), ATLM (p. 149),
ATLS (p. 150), ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155), BOHM (p. 75),
BPWR (p. 156), BULK (p. 157), CLSC (p. 161), CLSM (p. 162), CNTN (p. 164), CNTT (p. 165), CONP (p. 166),
COLR (p. 165), CONV (p. 167), DELT (p. 174), DFAC (p. 175), DIST (p. 176), DTIGN (p. 178), DTSV (p. 180),
ELSH (p. 182), END (p. 184), ENGE (p. 185), ENRG (p. 186), EPSG (p. 188), EPSR (p. 188), EPSS (p. 189),
EPST (p. 190), ETCH (p. 192), ETMP (p. 193), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217),
IONE (p. 225), IPSR (p. 226), KLIM (p. 229), MAXIT (p. 233), MCUT (p. 234), MMASS (p. 236), NADAP (p. 239),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
120 of ANSYS, Inc. and its subsidiaries and affiliates.
 Closed 0-D Reactor Models

NEWRUN (p. 241), NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NOCG (p. 245), NSOL (p. 249), PNDE (p. 258), PPRO (p. 261), PRES (p. 262), PRNT (p. 263),
PROE (p. 265), PVFE (p. 273), PWRW (p. 275), QFUN (p. 277), QLOS (p. 278), QLSE (p. 279), QPRO (p. 279),
REAC (p. 284), RELAXC (p. 286), ROP (p. 290), RSTR (p. 291), RTIM (p. 292), RTLM (p. 293), RTLS (p. 293),
RTOL (p. 294), SCLM (p. 298), SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENG (p. 301),
SENT (p. 301), SFAC (p. 302), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSTT (p. 310), STPT (p. 312),
SURF (p. 313), TAMB (p. 316), TEBND (p. 319), TEMP (p. 319), TGIV (p. 322), TIFP (p. 324), TIME (p. 326),
TION (p. 328), TLIM (p. 329), TPRO (p. 330), TRAN (p. 332), TRES (p. 334), TRST (p. 335), TSRF (p. 336),
TSTR (p. 338), TTIM (p. 340), USET (p. 345), UIGN (p. 342), VOL (p. 353), VPRO (p. 354), VTIM (p. 355),
WENG (p. 357), WPRO (p. 360), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243), XSDF (p. 365), XSEK (p. 366)

9.1.5. Multi-Zone HCCI Engine Simulator

The following keywords can be used to build an input file for a Multi-Zone HCCI Engine Simulator:

ADAP (p. 135), ADD (p. 135), AEXT (p. 136), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140), AGGE (p. 140),
AGGFD (p. 141), AGGMN (p. 141), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ASWH (p. 148), ATLS (p. 150),
ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), CAADV (p. 158), CAATQ (p. 158), CKTRN (p. 161),
CLSC (p. 161), CLSM (p. 162), CMPR (p. 163), CNTN (p. 164), CNTT (p. 165), COLR (p. 165), CRLN1 (p. 169),
CRLN2 (p. 169), CRRD1 (p. 169), CRRD2 (p. 170), CYBAR (p. 173), DEG0 (p. 173), DELT (p. 174), DIST (p. 176),
DTDEG (p. 178), DTIGN (p. 178), DTSV (p. 180), END (p. 184), EPSR (p. 188), EPSS (p. 189), EPST (p. 190),
EQUI (p. 191), FUEL (p. 204), FVCP (p. 205), GFAC (p. 207), GMHTC (p. 208), GVEL (p. 212), HIMP (p. 212),
HTC (p. 215), HTCPRO (p. 216), ICEN (p. 219), ICHF (p. 218), ICHH (p. 219), ICHT (p. 220),
ICHW (p. 220),ICHT (p. 220), IPSR (p. 226), KLIM (p. 229), LODR (p. 231), LOLR (p. 232), MAXIT (p. 233),
MCUT (p. 234), MMASS (p. 236), MQAFR (p. 238), MZMAS (p. 239), NADAP (p. 239), NCANG (p. 240), NE-
WRUN (p. 241), NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NOCG (p. 245), NREV (p. 248), NSOL (p. 249), NZONE (p. 252), OPMV (p. 253),
OPOC (p. 253), OXID (p. 253), PNDE (p. 258), POLN1 (p. 260), POLN2 (p. 260), PRDL (p. 261), PRES (p. 262),
PRNT (p. 263), PROE (p. 265), PSBAR (p. 267), PTM_SECTION_USERBULKROP (p. 271), PTM_SECTION-
AL (p. 272), PVFE (p. 273), PVS0 (p. 274), PVSN (p. 274), PVST (p. 275), QEXP (p. 276), QFUN (p. 277),
QLOS (p. 278), QPRO (p. 279), QRGEQ (p. 281), RELAXC (p. 286), RLGAS (p. 288), RLMIX (p. 289), ROP (p. 290),
RPM (p. 291), RSTR (p. 291), RTLS (p. 293), RTOL (p. 294), SCLM (p. 298), SCLS (p. 299), SCOR (p. 299),
SDOUTPUT_WRITE (p. 243), SENT (p. 301), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSTT (p. 310),
STPT (p. 312), TEMP (p. 319), SVS0 (p. 314), SVSS (p. 314), SVST (p. 314), TEXP (p. 321), TIFP (p. 324),
TIME (p. 326), TLIM (p. 329), TRAN (p. 332), TRES (p. 334), TRST (p. 335), TSTR (p. 338), TSWH (p. 340),
TTIM (p. 340), UIGN (p. 342), UREF (p. 344), USET (p. 345), VCPRO (p. 348), VOL (p. 353), VOLC (p. 353),
VOLD (p. 353), WENG (p. 357), WOSP1 (p. 359), WOSP2 (p. 359), WOSP3 (p. 359), XEST (p. 362), XMLI (p. 363),
XMLOUTPUT_WRITE (p. 243), ZONEAVG (p. 367)

9.1.6. SI Engine Zonal Simulator

The following keywords can be used to build an input file for an SI Engine Zonal Simulator:

ADAP (p. 135), ADD (p. 135), AEXT (p. 136), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140), AGGE (p. 140),
AGGFD (p. 141), AGGMN (p. 141), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ASWH (p. 148), ATLS (p. 150),
ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), CAAC (p. 158), CAADV (p. 158), CAATQ (p. 158),
CAEC (p. 159), CASC (p. 159), CKTRN (p. 161), CLSC (p. 161), CLSM (p. 162), CMPR (p. 163), CNTN (p. 164),
CNTT (p. 165), COLR (p. 165), CRLN1 (p. 169), CRLN2 (p. 169), CRRD1 (p. 169), CRRD2 (p. 170), CYBAR (p. 173),
DEG0 (p. 173), DEGE (p. 174), DELT (p. 174), DIST (p. 176), DTDEG (p. 178), DTIGN (p. 178), DTSV (p. 180),
END (p. 184), EPSR (p. 188), EPSS (p. 189), EPST (p. 190), SIZE (p. 304), EQUI (p. 191), FUEL (p. 204),
FVCP (p. 205), GFAC (p. 207), GMHTC (p. 208), GVEL (p. 212), HSWC (p. 214), HSWM (p. 214), HSWT (p. 214),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 121
Reference Guide to Project Input Keywords

HIMP (p. 212), HTC (p. 215), HTCPRO (p. 216), ICEN (p. 219), ICHF (p. 218), ICHH (p. 219), ICHT (p. 220),
ICHW (p. 220), IPSR (p. 226), KLIM (p. 229), LODR (p. 231), LOLR (p. 232), MAXIT (p. 233), MCUT (p. 234),
MMASS (p. 236), NADAP (p. 239), NCANG (p. 240), NEWRUN (p. 241), NMOM (p. 242), NNEG (p. 244),
NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOCG (p. 245), NREV (p. 248),
NSOL (p. 249), OPMV (p. 253), OPOC (p. 253), OXID (p. 253), PNDE (p. 258), POLN1 (p. 260), POLN2 (p. 260),
PRDL (p. 261), PRES (p. 262), PRNT (p. 263), PROE (p. 265), PSBAR (p. 267), PTM_SECTION_USERBULK-
ROP (p. 271), PTM_SECTIONAL (p. 272), PVFE (p. 273), PVS0 (p. 274), PVSN (p. 274), PVST (p. 275),
QEXP (p. 276), QFUN (p. 277), QLOS (p. 278), QPRO (p. 279), QRGEQ (p. 281), RELAXC (p. 286), RLGAS (p. 288),
RLMIX (p. 289), ROP (p. 290), RPM (p. 291), RSTR (p. 291), RTLS (p. 293), RTOL (p. 294), SCLM (p. 298),
SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENT (p. 301), SIDR (p. 304), SIKN (p. 304),
SIOA (p. 304), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSTT (p. 310), STPT (p. 312), SVS0 (p. 314),
SVSS (p. 314), SVST (p. 314), TEMP (p. 319), TEXP (p. 321), TIFP (p. 324), TIME (p. 326), TLIM (p. 329),
TRAN (p. 332), TRES (p. 334), TRST (p. 335), TSTR (p. 338), TTIM (p. 340), UIGN (p. 342), UREF (p. 344),
USET (p. 345), VCPRO (p. 348), VOL (p. 353), VOLC (p. 353), VOLD (p. 353), WENG (p. 357), WOSP1 (p. 359),
WOSP2 (p. 359), WOSP3 (p. 359), XEST (p. 362), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243), ZONEAVG (p. 367)

9.1.7. Direct Injection Diesel Engine Simulator

The following keywords can be used to build an input file for a Direct Injection Diesel Engine Simu-
lator:

AFRMX (p. 139), ATLRE (p. 150), ATLTS (p. 150), AZFAC (p. 153), BTMIN (p. 157), CAADV (p. 158), CAIR (p. 159),
CRLN1 (p. 169), CRLN2 (p. 169), CRRD1 (p. 169), CRRD2 (p. 170), DIEN (p. 176), DINZL (p. 176), FICA0 (p. 197),
FIDUR (p. 197), FILFY (p. 197), FIMAS (p. 197), FINJP (p. 198), FINRD (p. 198), FINTL (p. 198), FITMP (p. 198),
FLINJ (p. 199), LMLM (p. 231), MVFAC (p. 239), MXITS (p. 239), NO_SDOUTPUT_WRITE (p. 243), NO_XM-
LOUTPUT_WRITE (p. 243), NZCDC (p. 251), NZDIA (p. 251), NZHOL (p. 251), NZINJ (p. 251), NZLDR (p. 252),
NZRDR (p. 252), NZRWL (p. 252), OPMV (p. 253), OPOC (p. 253), POLN1 (p. 260), POLN2 (p. 260), QIAGE (p. 277),
SDOUTPUT_WRITE (p. 243), TSFAC (p. 336), TSTAU (p. 337), VCPRO (p. 348), VFFAC (p. 351), VPARI (p. 354),
VPMOD (p. 354), XMLOUTPUT_WRITE (p. 243)

9.2. Open 0-D Reactor Models

9.2.1. Perfectly Stirred Reactor

The following keywords can be used to build an input file for a PSR Reactor Model:

ABFR (p. 133), ABSL (p. 134), AEXT (p. 136), AFRA (p. 138), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140),
AGGE (p. 140), AGGFD (p. 141), AGGMN (p. 141), AINT (p. 142), AREA (p. 144), AREAQ (p. 145), AROP (p. 146),
ASEN (p. 146), ASTEPS (p. 148), ATIM (p. 149), ATLM (p. 149), ATLS (p. 150), ATOL (p. 151), AVALUE (p. 152),
AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155), BULK (p. 157), CLSC (p. 161), CLSM (p. 162), CNTN (p. 164),
CNTT (p. 165), COLR (p. 165), CPROD (p. 167), DELT (p. 174), DFAC (p. 175), DIST (p. 176), DTIGN (p. 178),
DTMN (p. 178), DTMX (steady-state) (p. 179), DTSV (p. 180), EGRR (p. 181), END (p. 184), ENRG (p. 186),
EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190), EQUI (p. 191), ETCH (p. 192), FLRT (p. 200),
FPRO (p. 202), FUEL (p. 204), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), INLET (p. 224),
IPSR (p. 226), IRET (p. 227), ISTP (p. 228), KLIM (p. 229), MAXIT (p. 233), MAXTIME (p. 233), MCUT (p. 234),
MMASS (p. 236), NEWRUN (p. 241), NJAC (p. 242), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NMOM (p. 242), NNEG (p. 244), NOCG (p. 245), NOFT (p. 245), NPSR (p. 248),
NSOL (p. 249), OXID (p. 253), PBDEN (p. 255), PNDE (p. 258), PNDI (p. 259), PPRO (p. 261), PRES (p. 262),
PRNT (p. 263), PROD (p. 264), PROE (p. 265), PROI (p. 266), PSURF (p. 267), PTM_SEC-
TION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269), PTM_SEC-

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
122 of ANSYS, Inc. and its subsidiaries and affiliates.
 Open 0-D Reactor Models

TION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SECTION_USERBULK-

ROP (p. 271), PTM_SECTIONAL (p. 272), PVFE (p. 273), PVFI (p. 274), QFUN (p. 277), QLOS (p. 278),
QPRO (p. 279), QRGEQ (p. 281), QRSEQ (p. 281), QXCO (p. 315), QXRA (p. 315), REAC (p. 284), RECY (p. 286),
RELAXC (p. 286), RELT (p. 287), RLGAS (p. 288), RLMIX (p. 289), ROP (p. 290), RSTR (p. 291), RTIM (p. 292),
RTLM (p. 293), RTLS (p. 293), RTOL (p. 294), SCCM (p. 295), SCCMPRO (p. 296), SCLM (p. 298), SCLS (p. 299),
SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENG (p. 301), SENT (p. 301), SFAC (p. 302), SFLR (p. 303),
SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SPOS (p. 307), SSMAXITER (p. 309), SSTT (p. 310), STPT (p. 312),
STST (p. 313), SURF (p. 313), TAMB (p. 316), TAU (p. 317), TEMP (p. 319), TGIV (p. 322), TIFP (p. 324),
TIM1 (p. 324), TIM2 (p. 325), TIME (p. 326), TINL (p. 327), TJAC (p. 329), TLIM (p. 329), TPRO (p. 330),
TRAN (p. 332), TRES (p. 334), TRMAXITER (p. 334), TRST (p. 335), TSCCM (p. 335), TSRF (p. 336), TSTR (p. 338),
TTIM (p. 340), UFAC (p. 342), UIGN (p. 342), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI),
USRIN (p. 347), VOL (p. 353), VPRO (p. 354), VTIM (p. 355), WENG (p. 357), WPRO (p. 360), XEST (p. 362),
XMLI (p. 363), XMLOUTPUT_WRITE (p. 243), XMLS (p. 364)

9.2.2. Plasma Perfectly Stirred Reactor

The following keywords can be used to build an input file for a Plasma PSR Reactor Model:

ABSL (p. 134), ADD (p. 135), AEXT (p. 136), AFRA (p. 138), AGGA (p. 139), AGGB (p. 139), AGGD (p. 140),
AGGE (p. 140), AGGFD (p. 141), AGGMN (p. 141), AINT (p. 142), AREA (p. 144), AREAQ (p. 145), AROP (p. 146),
ASEN (p. 146), ASTEPS (p. 148), ATIM (p. 149), ATLM (p. 149), ATLS (p. 150), ATOL (p. 151), AVALUE (p. 152),
AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155), BOHM (p. 75), BPWR (p. 156), BULK (p. 157), CLSC (p. 161),
CLSM (p. 162), CNTN (p. 164), CNTT (p. 165), COLR (p. 165), CPROD (p. 167), DELT (p. 174), DFAC (p. 175),
DIST (p. 176), DTIGN (p. 178), DTMN (p. 178), DTMX (steady-state) (p. 179), DTSV (p. 180), EGRR (p. 181),
ELSH (p. 182), END (p. 184), ENGE (p. 185), EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190),
EQUI (p. 191), ETCH (p. 192), ETMP (p. 193), FLRT (p. 200), FPRO (p. 202), FUEL (p. 204), GFAC (p. 207),
GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), INLET (p. 224), IONE (p. 225), IPSR (p. 226), IRET (p. 227),
ISTP (p. 228), KLIM (p. 229), MAXIT (p. 233), MAXTIME (p. 233), MCUT (p. 234), MMASS (p. 236), NE-
WRUN (p. 241), NJAC (p. 242), NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NOCG (p. 245), NOFT (p. 245), NPSR (p. 248), NSOL (p. 249), OXID (p. 253), PNDE (p. 258),
PNDI (p. 259), PPRO (p. 261), PRES (p. 262), PRNT (p. 263), PROE (p. 265), PROI (p. 266), PSURF (p. 267),
PVFE (p. 273), PVFI (p. 274), PWRW (p. 275), QFUN (p. 277), QLSE (p. 279), QPRO (p. 279), QRGEQ (p. 281),
QRSEQ (p. 281), QXCO (p. 315), QXRA (p. 315), REAC (p. 284), RECY (p. 286), RELAXC (p. 286), RELT (p. 287),
ROP (p. 290), RSTR (p. 291), RTIM (p. 292), RTLM (p. 293), RTLS (p. 293), RTOL (p. 294), SCCM (p. 295),
SCCMPRO (p. 296), SCLM (p. 298), SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENG (p. 301),
SENT (p. 301), SFAC (p. 302), SFLR (p. 303), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SPOS (p. 307),
SSMAXITER (p. 309), SSTT (p. 310), STPT (p. 312), STST (p. 313), SURF (p. 313), TAMB (p. 316), TAU (p. 317),
TEBND (p. 319), TEIN (p. 319), TEMP (p. 319), TGIV (p. 322), TIFP (p. 324), TIM1 (p. 324), TIM2 (p. 325),
TIME (p. 326), TINL (p. 327), TION (p. 328), TJAC (p. 329), TLIM (p. 329), TPRO (p. 330), TRAN (p. 332),
TRES (p. 334), TRMAXITER (p. 334), TRST (p. 335), TSCCM (p. 335), TSRF (p. 336), TSTR (p. 338), TTIM (p. 340),
UFAC (p. 342), UIGN (p. 342), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI), USRIN (p. 347),
VOL (p. 353), VPRO (p. 354), VTIM (p. 355), WENG (p. 357), WPRO (p. 360), XEST (p. 362), XMLI (p. 363), XM-
LOUTPUT_WRITE (p. 243), XMLS (p. 364), XSDF (p. 365), XSEK (p. 366)

9.2.3. Partially Stirred Reactor

The following keywords can be used to build an input file for a PaSR Reactor Model:

ADAM (p. 134), ATOL (p. 151), BDF (p. 153), CFL (p. 160), CHEM (p. 160), CMIX (p. 163), CPROD (p. 167),
CURL (p. 172), DASP (p. 173), DT (p. 177), DT0 (p. 177), DTMX (transient) (p. 179), DTSV (p. 180), END (p. 184),
EQUI (p. 191), FLRT (p. 200), IEM (p. 222), INIT (p. 222), INLET (p. 224), KOUT (p. 230), MAXIT (p. 233), MAX-

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 123
Reference Guide to Project Input Keywords

TIME (p. 233), MIX (p. 235), MIXT (p. 236), NCFIT (p. 240), NDPR (p. 241), NEWRUN (p. 241), NNEG (p. 244),
NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOJC (p. 246), NPAR (p. 247), NPIN (p. 247),
PDF (p. 256), PRES (p. 262), REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RELAXC (p. 286), RSTR (p. 291),
RTOL (p. 294), SCAT (p. 295), SDOUTPUT_WRITE (p. 243), SIZE (p. 304), SSMAXITER (p. 309), TAU (p. 317),
TEMP (p. 319), TIME (p. 326), TINL (p. 327), TRES (p. 334), TRMAXITER (p. 334), VOL (p. 353), VPRO (p. 354),
WELL (p. 357), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243), XMLS (p. 364)

9.3. Flow Reactor Models

9.3.1. Plug Flow Reactor

The following keywords can be used to build an input file for a PFR Reactor Model:

ABFR (p. 133), ACHG (p. 134), ADAP (p. 135), ADD (p. 135), ADIA (p. 136), AFLO (p. 137), AFRA (p. 138),
AINT (p. 142), AREA (p. 144), AREAF (p. 144), AREAQ (p. 145), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148),
ATLM (p. 149), ATLS (p. 150), ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155),
BULK (p. 157), CLSC (p. 161), CLSM (p. 162), CNTN (p. 164), CNTX (p. 165), COLR (p. 165), CPROD (p. 167),
CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171), DIST (p. 176),
DPRO (p. 177), DTIGN (p. 178), DX (p. 180), DXMX (p. 181), DXSV (p. 181), EGRR (p. 181), END (p. 184), EN-
RG (p. 186), EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190), EQUI (p. 191), ETCH (p. 192), FLRT (p. 200),
FPRO (p. 202), FUEL (p. 204), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), IPSR (p. 226),
KLIM (p. 229), MCUT (p. 234), MMASS (p. 236), MOMEN (p. 237), NADAP (p. 239), NEWRUN (p. 241),
NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
NOCG (p. 245), NSOL (p. 249), OXID (p. 253), PBDEN (p. 255), PLUG (p. 258), PNDE (p. 258), PNDI (p. 259),
PPRO (p. 261), PRES (p. 262), PRNT (p. 263), PROE (p. 265), PROI (p. 266), PSV (p. 267), PTM_SEC-
TION_NUM (p. 268), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269),
PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SEC-
TION_SN0 (p. 270), PTM_SECTION_SPACING (p. 271), PTM_SECTION_TCOND (p. 271), PTM_SECTION_USER-
BULKROP (p. 271), PTM_SECTIONAL (p. 272), PVFE (p. 273), PVFI (p. 274), QFUN (p. 277), QLOS (p. 278),
QPRO (p. 279), QRGEQ (p. 281), QRSEQ (p. 281), RCHG (p. 284), REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289),
ROP (p. 290), RSTR (p. 291), RTIME (p. 293), RTLM (p. 293), RTLS (p. 293), RTOL (p. 294), SCCMPRO (p. 296),
SCLM (p. 298), SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SENG (p. 301), SFAC (p. 302),
SIZE (p. 304), SSKIP (p. 309), SSTT (p. 310), SURF (p. 313), TAMB (p. 316), TEMP (p. 319), TGIV (p. 322),
TIFP (p. 324), TLIM (p. 329), TPRO (p. 330), TRST (p. 335), TSRF (p. 336), TSTP (p. 338), TSTR (p. 338),
UIGN (p. 342), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI), VDOT (p. 349), VDOTPRO (p. 349),
VEL (p. 350), VIS (p. 351), WENG (p. 357), XEND (p. 361), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243),
XMLS (p. 364), XRES (p. 365), XSTR (p. 366)

9.3.2. Plasma Plug Flow Reactor

The following keywords can be used to build an input file for a Plasma PFR Reactor Model:

ACHG (p. 134), ADAP (p. 135), ADIA (p. 136), AFLO (p. 137), AFRA (p. 138), AINT (p. 142), AREA (p. 144),
AREAF (p. 144), AREAQ (p. 145), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ATLS (p. 150), AVALUE (p. 152),
AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155), BOHM (p. 75), BPWR (p. 156), BULK (p. 157), CLSC (p. 161),
CLSM (p. 162), CNTN (p. 164), CNTX (p. 165), COLR (p. 165), CPROD (p. 167), DIAM (p. 175), DIST (p. 176),
DPRO (p. 177), DTIGN (p. 178), DX (p. 180), DXMX (p. 181), DXSV (p. 181), EGRR (p. 181), ELSH (p. 182),
END (p. 184), ENGE (p. 185), ENRG (p. 186), EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190),
EQUI (p. 191), ETCH (p. 192), ETMP (p. 193), FLRT (p. 200), FPRO (p. 202), FUEL (p. 204), GFAC (p. 207),
GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), IONE (p. 225), IPSR (p. 226), KLIM (p. 229), MAXIT (p. 233),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
124 of ANSYS, Inc. and its subsidiaries and affiliates.
 Flow Reactor Models

MCUT (p. 234), MMASS (p. 236), MOMEN (p. 237), NADAP (p. 239), NEWRUN (p. 241), NMOM (p. 242),
NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOCG (p. 245),
NSOL (p. 249), OXID (p. 253), PLUG (p. 258), PNDE (p. 258), PNDI (p. 259), PPRO (p. 261), PRES (p. 262),
PRNT (p. 263), PROD (p. 264), PROE (p. 265), PROI (p. 266), PSURF (p. 267), PSV (p. 267), PVFE (p. 273),
PVFI (p. 274), PWRW (p. 275), QFUN (p. 277), QLOS (p. 278), QLSE (p. 279), QPRO (p. 279), QRGEQ (p. 281),
QRSEQ (p. 281), RCHG (p. 284), REAC (p. 284), RELAXC (p. 286), ROP (p. 290), RSTR (p. 291), RTIME (p. 293),
RTLS (p. 293), SCCMPRO (p. 296), SCLM (p. 298), SCLS (p. 299), SCOR (p. 299), SDOUTPUT_WRITE (p. 243),
SENG (p. 301), SENT (p. 301), SFAC (p. 302), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SSKIP (p. 309),
SURF (p. 313), TAMB (p. 316), TEBND (p. 319), TEMP (p. 319), TGIV (p. 322), TIFP (p. 324), TION (p. 328),
TLIM (p. 329), TPRO (p. 330), TRST (p. 335), TSRF (p. 336), TSTP (p. 338), TSTR (p. 338), UIGN (p. 342),
USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI), VDOT (p. 349), VDOTPRO (p. 349), VELPRO (p. 351),
VIS (p. 351), WENG (p. 357), WPRO (p. 360), XEND (p. 361), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243),
XMLS (p. 364), XRES (p. 365), XSDF (p. 365), XSEK (p. 366), XSTR (p. 366)

9.3.3. Planar Shear Flow

The following keywords can be used to build an input file for a Planar Shear Flow Reactor Model:

ABFR (p. 133), AFLW (p. 137), AFRA (p. 138), ADIA (p. 136), ATIM (p. 149), ATLM (p. 149), ATOL (p. 151),
BETA (p. 154), BULK (p. 157), CLSC (p. 161), CLSM (p. 162), CNTN (p. 164), COLR (p. 165), CPROD (p. 167),
DTMN (p. 178), DTMX (steady-state) (p. 179), DX (p. 180), DXMX (p. 181), DXSV (p. 181), END (p. 184),
FIXT (p. 199), GASW (p. 205), GFAC (p. 207), GRAV (p. 210), H0 (p. 213), HITE (p. 212), HTRN (p. 217),
ICRD (p. 221), IPSR (p. 226), IRET (p. 227), ISTP (p. 228), KNMN (p. 230), MAXIT (p. 233), MAXTIME (p. 233),
MCUT (p. 234), MIX (p. 235), MORD (p. 237), MULT (p. 238), NEWRUN (p. 241), NJAC (p. 242), NMOM (p. 242),
NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOCG (p. 245), NOTP (p. 247),
NPTS (p. 248), NSOL (p. 249), PARP (p. 255), PNDE (p. 258), PNDI (p. 259), PRES (p. 262), PRNT (p. 263),
PROE (p. 265), PROI (p. 266) PVFE (p. 273), PVFI (p. 274), QLOS (p. 278), QPRO (p. 279), REAC (p. 284), RL-
GAS (p. 288), RLMIX (p. 289), RELAXC (p. 286), RSTR (p. 291), RTIM (p. 292), RTLM (p. 293), RTOL (p. 294),
SDOUTPUT_WRITE (p. 243), SFAC (p. 302), SIZE (p. 304), SLIP (p. 306), SQRX (p. 307), SSMAXITER (p. 309),
SSRX (p. 310), STCH (p. 311), STP0 (p. 312), SURF (p. 313), SYMT (p. 315), TDIF (p. 318), TINF (p. 326),
TINL (p. 327), TJAC (p. 329), TPRO (p. 330), TRMAXITER (p. 334), TSPL (p. 336), TSRF (p. 336), TSTR (p. 338),
TWAB (p. 341), TWPR (p. 341), TWRE (p. 341), TWST (p. 342), UPROF (p. 343), USET (p. 345), USEV (p. 346),
UTRN (p. 347), VCOR (p. 348), VEL (p. 350), VWALL (p. 356), XEND (p. 361), XMLI (p. 363), XMLOUT-
PUT_WRITE (p. 243), XMLS (p. 364), XRST (p. 365), XTMP (p. 367)

9.3.4. Cylindrical Shear Flow

The following keywords can be used to build an input file for a Cylindrical Shear Flow Reactor Model:

ABFR (p. 133), ADIA (p. 136), AFRA (p. 138), ATIM (p. 149), ATLM (p. 149), ATOL (p. 151), BETA (p. 154),
BULK (p. 157), CLSC (p. 161), CLSM (p. 162), COLR (p. 165), CNTN (p. 164), CPROD (p. 167), DIST (p. 176),
DTMN (p. 178), DTMX (steady-state) (p. 179), DX (p. 180), DXMX (p. 181), DXSV (p. 181), END (p. 184),
GASW (p. 205), GFAC (p. 207), GRAV (p. 210), H0 (p. 213), HITE (p. 212), HTRN (p. 217), ICRD (p. 221),
IPSR (p. 226), IRET (p. 227), ISTP (p. 228), KNMN (p. 230), MAXIT (p. 233), MAXTIME (p. 233), MCUT (p. 234),
MIX (p. 235), MORD (p. 237), MULT (p. 238), NEWRUN (p. 241), NJAC (p. 242), NMOM (p. 242)

, NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243)

, NOCG (p. 245), NOTP (p. 247), NPTS (p. 248), NSOL (p. 249), PARP (p. 255), PNDE (p. 258), PNDI (p. 259),
PRES (p. 262), PRNT (p. 263), PROE (p. 265), PROI (p. 266), PVFE (p. 273), PVFI (p. 274), QLOS (p. 278),
QPRO (p. 279), REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RELAXC (p. 286), RSTR (p. 291), RTIM (p. 292),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 125
Reference Guide to Project Input Keywords

RTLM (p. 293), RTOL (p. 294), SDOUTPUT_WRITE (p. 243), SFAC (p. 302), SIZE (p. 304), SLIP (p. 306),
SQRX (p. 307), SSMAXITER (p. 309), SSRX (p. 310), STCH (p. 311), STP0 (p. 312), SURF (p. 313), TDIF (p. 318),
TINF (p. 326), TINL (p. 327), TJAC (p. 329), TPRO (p. 330), TRMAXITER (p. 334), TSPL (p. 336), TSRF (p. 336),
TSTR (p. 338), TWAB (p. 341), TWPR (p. 341), TWRE (p. 341), TWST (p. 342), UPROF (p. 343), USET (p. 345),
USEV (p. 346), UTRN (p. 347), VCOR (p. 348), VEL (p. 350), VWALL (p. 356), XEND (p. 361), XMLI (p. 363),
XMLOUTPUT_WRITE (p. 243), XMLS (p. 364), XRST (p. 365), XTMP (p. 367)

9.3.5. Honeycomb Monolith Reactor

The Honeycomb Monolith Reactor Model is a special case of a general plug-flow reactor, where user
input parameters describing the honeycomb geometry are used to automatically calculate the available
surface area for gas-surface reactions. For details on the calculations performed for the Honeycomb
Monolith Reactor Model, see Honeycomb Monolith Reactor Calculations of the Chemkin-Pro Theory
Manual.

The following keywords can be used to build an input file for a Honeycomb Monolith Reactor Model:

ACHG (p. 134), ADAP (p. 135), ADIA (p. 136), AEXT (p. 136), AFLO (p. 137), AFRA (p. 138), AINT (p. 142),
AREA (p. 144), AREAF (p. 144), AREAQ (p. 145), AROP (p. 146), ASEN (p. 146), ASTEPS (p. 148), ATLS (p. 150),
ATOL (p. 151), AVALUE (p. 152), AVAR (p. 152), BETA (p. 154), BLKEQ (p. 155), BULK (p. 157), CLSC (p. 161),
CLSM (p. 162), CNTN (p. 164), CNTX (p. 165), COLR (p. 165), CPROD (p. 167), CSVOUTPUT_FILENAME (p. 170),
CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171), DIAM (p. 175), DIST (p. 176), DPRO (p. 177),
DTIGN (p. 178), DX (p. 180), DXMX (p. 181), DXSV (p. 181), EGRR (p. 181), END (p. 184), ENRG (p. 186),
EPSG (p. 188), EPSR (p. 188), EPSS (p. 189), EPST (p. 190), EQUI (p. 191), ETCH (p. 192), FLRT (p. 200),
FPRO (p. 202), FUEL (p. 204), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), IPSR (p. 226),
KLIM (p. 229), MAXIT (p. 233), MCUT (p. 234), MMASS (p. 236), MOMEN (p. 237), NADAP (p. 239),
NMOM (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
NOCG (p. 245), NSOL (p. 249), OXID (p. 253), PLUG (p. 258), PNDE (p. 258), PNDI (p. 259), PPRO (p. 261),
PRES (p. 262), PRNT (p. 263), PROE (p. 265), PROI (p. 266), PSURF (p. 267), PSV (p. 267), PVFE (p. 273),
PVFI (p. 274), QFUN (p. 277), QLOS (p. 278), QPRO (p. 279), QRGEQ (p. 281), QRSEQ (p. 281), RCHG (p. 284),
REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RELAXC (p. 286), ROP (p. 290), RSTR (p. 291), RTIM (p. 292),
RTIME (p. 293), RTLS (p. 293), RTOL (p. 294), SCCMPRO (p. 296), SCLM (p. 298), SCLS (p. 299), SCOR (p. 299),
SDOUTPUT_WRITE (p. 243), SENG (p. 301), SENT (p. 301), SFAC (p. 302), SIZE (p. 304), SOLUTION_TECH-
NIQUE (p. 306), SSKIP (p. 309), SSTT (p. 310), SURF (p. 313), TAMB (p. 316), TEMP (p. 319), TGIV (p. 322),
TIFP (p. 324), TLIM (p. 329), TPRO (p. 330), TRST (p. 335), TSRF (p. 336), TSTP (p. 338), TSTR (p. 338),
UIGN (p. 342), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI), VDOT (p. 349), VDOTPRO (p. 349),
VEL (p. 350), VIS (p. 351), WENG (p. 357), XEND (p. 361), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243),
XMLS (p. 364), XRES (p. 365), XSTR (p. 366)

9.4. Flame Simulators

9.4.1. Premixed Laminar Burner-stabilized Flame Simulator

The following keywords can be used to build an input file for a Premixed Laminar Burner-stabilized
Flame Simulator:

AGGA (p. 139), AGGB (p. 139), AGGD (p. 140), AGGE (p. 140), AGGFD (p. 141), AGGMN (p. 141), APRO (p. 143),
ASEN (p. 146), ATIM (p. 149), ATOL (p. 151), BURN (p. 158), CDIF (p. 160), CNTN (p. 164), CPROD (p. 167),
CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171), CURV (p. 172),
DFAC (p. 175), DIST (p. 176), DTMN (p. 178), DTMX (steady-state) (p. 179), EMPAR (p. 183), END (p. 184),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
126 of ANSYS, Inc. and its subsidiaries and affiliates.
 Flame Simulators

ENRG (p. 186), EPSS (p. 189), FLRT (p. 200), FLTB (p. 201), FLT_PVSPEC (p. 201), FLXB (p. 202), GFAC (p. 207),
GRAD (p. 209), GRID (p. 210), HSEN (p. 213), INTM (p. 225), IRET (p. 227), ISTP (p. 228), JJRG (p. 229),
KOUT (p. 230), MAXTIME (p. 233), MIX (p. 235), MSFX (p. 238), MULT (p. 238), NADP (p. 240), NJAC (p. 242),
NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOAGG (p. 244), NOFT (p. 245),
NOTP (p. 246) (Reactor), NPTS (p. 248), NSOL (p. 249), NTOT (p. 250), PENG (p. 256), PFLR (p. 257),
PPRO (p. 261), PRES (p. 262), PRMN (p. 263), PRNT (p. 263), PROD (p. 264), PSURF (p. 267), PTM_SEC-
TION_NUM (p. 268), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269),
PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SEC-
TION_SN0 (p. 270), PTM_SECTION_SPACING (p. 271), PTM_SECTION_TCOND (p. 271), PTM_SECTION_USER-
BULKROP (p. 271), PTM_SECTIONAL (p. 272), QFUN (p. 277), RACTV (p. 283), RADGS (p. 283), RADPT (p. 283),
REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RSTR (p. 291), RTIM (p. 292), RTOL (p. 294), SCLM (p. 298),
SCLS (p. 299), SDOUTPUT_WRITE (p. 243), SENT (p. 301), SFLR (p. 303), SFMN (p. 303), SGMAXIT (p. 303),
SGTOL (p. 304), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SPOS (p. 307), SSMAXITER (p. 309),
TBND (p. 317), TDIF (p. 318), TEMP (p. 319), TGIV (p. 322), TIM1 (p. 324), TIM2 (p. 325), TINF (p. 326),
TJAC (p. 329), TPRO (p. 330), TPROF (p. 332), TRAN (p. 332), TRCE (p. 333), TRMAXITER (p. 334), TSTR (p. 338),
TUNBURNT (p. 340), USE_TPRO_GRID (p. 344), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI),
UTRN (p. 347), VCOR (p. 348), WDIF (p. 357), WMIX (p. 358), XCEN (p. 361), XEND (p. 361), XIMN (p. 363),
XMLI (p. 363), XMLS (p. 364), XMLOUTPUT_WRITE (p. 243), XSTR (p. 366)

9.4.2. Flame Speed Simulator

The following keywords can be used to build an input file for a Flame Speed Simulator:

ASEN (p. 146), ATIM (p. 149), ATOL (p. 151), CDIF (p. 160), CNTN (p. 164), CPROD (p. 167), CSVOUTPUT_FI-
LENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171), CURV (p. 172), DFAC (p. 175),
DIST (p. 176), DTMN (p. 178), DTMX (steady-state) (p. 179), EMPAR (p. 183), END (p. 184), ENRG (p. 186),
EPSS (p. 189), FLRT (p. 200), FLTB (p. 201), FLT_PVSPEC (p. 201), FLXB (p. 202), FREE (p. 204), GFAC (p. 207),
GRAD (p. 209), GRID (p. 210), HSEN (p. 213), INTM (p. 225), IPSR (p. 226), IRET (p. 227), ISTP (p. 228),
JJRG (p. 229), KOUT (p. 230), MAXTIME (p. 233), MIX (p. 235), MSFX (p. 238), MULT (p. 238), NADP (p. 240),
NJAC (p. 242), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOAGG (p. 244),
NOFT (p. 245), NOTP (p. 246) (Reactor), NPTS (p. 248), NSOL (p. 249), NTOT (p. 250), PENG (p. 256),
PFLR (p. 257), PRES (p. 262), PRMN (p. 263), PRNT (p. 263), PROD (p. 264), PSURF (p. 267), PTM_SEC-
TION_NUM (p. 268), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269),
PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SEC-
TION_SN0 (p. 270), PTM_SECTION_SPACING (p. 271), PTM_SECTION_TCOND (p. 271), PTM_SECTION_USER-
BULKROP (p. 271), PTM_SECTIONAL (p. 272), QFUN (p. 277), RACTV (p. 283), RADGS (p. 283), RADPT (p. 283),
REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RSTR (p. 291), RTIM (p. 292), RTOL (p. 294), SCLM (p. 298),
SCLS (p. 299), SDOUTPUT_WRITE (p. 243), SENT (p. 301), SFLR (p. 303), SFMN (p. 303), SGMAXIT (p. 303),
SGTOL (p. 304), SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SPOS (p. 307), SSMAXITER (p. 309),
TDIF (p. 318), TEMP (p. 319), TFIX (p. 322), TIM1 (p. 324), TIM2 (p. 325), TINF (p. 326), TJAC (p. 329),
TPRO (p. 330), TPROF (p. 332), TRAN (p. 332), TRCE (p. 333), TRMAXITER (p. 334), TSTR (p. 338), TUN-
BURNT (p. 340), USET (p. 345), USE_TPRO_GRID (p. 344), USEV (p. 346) (Restart), USEV (p. 346) (XMLI),
UTRN (p. 347), VCOR (p. 348), WDIF (p. 357), WMIX (p. 358), XCEN (p. 361), XEND (p. 361), XIMN (p. 363),
XMLI (p. 363), XMLOUTPUT_WRITE (p. 243), XMLS (p. 364), XSTR (p. 366)

9.4.3. Opposed-flow Flame Simulator

The following keywords can be used to build an input file for an Opposed-flow Flame Simulator:

AGGA (p. 139), AGGB (p. 139), AGGD (p. 140), AGGE (p. 140), AGGFD (p. 141), AGGMN (p. 141), AINL (p. 142),
ASEN (p. 146), ATIM (p. 149), ATOL (p. 151), AXIS (p. 153), CDIF (p. 160), CNTN (p. 164), CPROD (p. 167),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 127
Reference Guide to Project Input Keywords

CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171), CURV (p. 172),
DFAC (p. 175), DIST (p. 176), DTMN (p. 178), DTMX (steady-state) (p. 179), EMPAR (p. 183), END (p. 184),
ENRG (p. 186), ENTH_DELTA_IN (p. 187), EPSS (p. 189), FLTB (p. 201), GFAC (p. 207), GRAD (p. 209),
GRID (p. 210), HSEN (p. 213), INLET (p. 224), IPSR (p. 226), IRET (p. 227), ISTP (p. 228), JJRG (p. 229),
KOUT (p. 230), MAXTIME (p. 233), MIX (p. 235), MULT (p. 238), NADP (p. 240), NDPR (p. 241), NJAC (p. 242),
NOAGG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NOFT (p. 245),
NOTP (p. 246) (Reactor), NPTS (p. 248), NSOL (p. 249), NTOT (p. 250), PENG (p. 256), PFLR (p. 257),
PLAN (p. 258), PLAT (p. 258), PPRO (p. 261), PRES (p. 262), PRNT (p. 263), PROD (p. 264), PSURF (p. 267),
PTM_SECTION_NUM (p. 268), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269),
PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SEC-
TION_SN0 (p. 270), PTM_SECTION_SPACING (p. 271), PTM_SECTION_TCOND (p. 271), PTM_SECTION_USER-
BULKROP (p. 271), PTM_SECTIONAL (p. 272), QFUN (p. 277), RACTV (p. 283), RADGS (p. 283), RADPT (p. 283),
REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), RSTR (p. 291), RTIM (p. 292), RTOL (p. 294), SDOUT-
PUT_WRITE (p. 243), SENT (p. 301), SFLR (p. 303), SFMN (p. 303), SGMAXIT (p. 303), SGTOL (p. 304),
SIZE (p. 304), SOLUTION_TECHNIQUE (p. 306), SPOS (p. 307), SSMAXITER (p. 309), TDIF (p. 318), TEMP (p. 319),
TGIV (p. 322), TIM1 (p. 324), TIM2 (p. 325), TINF (p. 326), TINL (p. 327), TJAC (p. 329), TMAX (p. 330),
TPRO (p. 330), TRAN (p. 332), TRMAXITER (p. 334), TSRF (p. 336), TSTR (p. 338), UFAC (p. 342), UINL (p. 343),
USET (p. 345), UTRN (p. 347), WDIF (p. 357), WMIX (p. 358), XCEN (p. 361), XEND (p. 361), XMLI (p. 363),
XMLOUTPUT_WRITE (p. 243), XMLS (p. 364)

9.4.4. Premixed Laminar Burner-stabilized Stagnation Flow Flame Simulator

The following keywords can be used in addition to those listed in Opposed-flow Flame Simulat-
or (p. 127), Opposed-flow Flame Simulator (p. 127), to build an input file for a Premixed Laminar Burner-
stabilized Stagnation Flow Flame Simulator:

CSVOUTPUT_FILENAME (p. 170), CSVOUTPUT_KOUT (p. 170), CSVOUTPUT_WRITE (p. 171)

ENTH_DELTA_IN (p. 187), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), PTM_SEC-
TION_NUM (p. 268), PTM_SECTION_SIZEDEP_A0 (p. 268), PTM_SECTION_SIZEDEP_COLEFF (p. 269),
PTM_SECTION_SIZEDEP_DSTAR (p. 269), PTM_SECTION_SIZEDEP_HAMAKER (p. 270), PTM_SEC-
TION_SN0 (p. 270), PTM_SECTION_SPACING (p. 271), PTM_SECTION_TCOND (p. 271), PTM_SECTION_USER-
BULKROP (p. 271), PTM_SECTIONAL (p. 272), RLGAS (p. 288), RLMIX (p. 289), SCLM (p. 298), SCLS (p. 299),
SDOUTPUT_WRITE (p. 243), STAGNATION_FLAME (p. 311), TINL (p. 328), XMLOUTPUT_WRITE (p. 243)

9.4.5. Flame-Extinction Simulator

The following keywords can be used in addition to those listed in Opposed-flow Flame Simulat-
or (p. 127), Opposed-flow Flame Simulator (p. 127), to build an input file for a Flame-Extinction Simu-
lator:

ENTH_DELTA_IN (p. 187), EXTINCTION (p. 193), EXT_MAXTFRAC (p. 194), EXT_METHOD (p. 194),
EXT_MINTFLAME (p. 194), EXT_MINTFRAC (p. 195), EXT_SAVEINT (p. 195), EXT_STEPS (p. 196),
EXT_TSTEP (p. 196), EXT_VFCNTRL (p. 196), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
RLGAS (p. 288), RLMIX (p. 289), SCLM (p. 298), SCLS (p. 299), SDOUTPUT_WRITE (p. 243), XMLOUT-
PUT_WRITE (p. 243)

9.4.6. Diffusion Flamelet Generator

ATOL (p. 151), ENDTIMEMAX (p. 185), ENTH_DELTA_IN (p. 187), FLTB (p. 201), IGRIDMETHOD_n (p. 222),
INLET (p. 224), MIXFRACBIAS_FUEL (p. 235), MIXFRACBIAS_OXID (p. 235), NO_SDOUTPUT_WRITE (p. 243),
NO_XMLOUTPUT_WRITE (p. 243), NP_FUEL (p. 247), NP_OXID (p. 247), NPTS (p. 248), NSTEPS_HIGH (p. 250),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
128 of ANSYS, Inc. and its subsidiaries and affiliates.
 CVD Reactors

NSTEPS_LOW (p. 250), NTOT (p. 250), PRES (p. 262), REAC (p. 284), RTOL (p. 294), SDOUTPUT_WRITE (p. 243),
SSDR (p. 308), SSDR_MAX (p. 308), SSDR_MIN (p. 309), TIME (p. 326), TINL (p. 327), TMAX (p. 330), TPRO-
FILE_n (p. 332), XMLOUTPUT_WRITE (p. 243)

9.5. CVD Reactors

9.5.1. Stagnation Flow CVD Reactor

The following keywords can be used to build an input file for a Stagnation Flow CVD Reactor Model:

AINL (p. 142), ASEN (p. 146), ATIM (p. 149), ATOL (p. 151), BULK (p. 157), CDCT (p. 160), CHEM (p. 160),
CNDT (p. 163), CNDX (p. 163), CNTN (p. 164), COMP (p. 166), COND (p. 166), CPROD (p. 167), CTOL (p. 172),
CURV (p. 172), DELT (p. 174), DFAC (p. 175), DIST (p. 176), DT0 (p. 177), DTMN (p. 178), DTMX (steady-
state) (p. 179), EMIS (p. 183), EMSG (p. 183), END (p. 184), ENRG (p. 186), EPSS (p. 189), ETCH (p. 192),
FLAM (p. 199), FLRT (p. 200), FLUX (p. 202), FPRO (p. 202), GDOT (p. 206), GFAC (p. 207), GRAD (p. 209),
GRID (p. 210), HSEN (p. 213), INIT (p. 222), INJM (p. 223), INJS (p. 223), INJT (p. 223), INJW (p. 223), INJX (p. 224),
INLET (p. 224), INTM (p. 225), IPSR (p. 226), IRET (p. 227), ISTP (p. 228), JJRG (p. 229), LINE (p. 231), LPRT (p. 232),
MAXIT (p. 233), MAXTIME (p. 233), MIX (p. 235), MORD (p. 237), MULT (p. 238), NADP (p. 240), NE-
WRUN (p. 241), NJAC (p. 242), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
NOCH (p. 245), NOFT (p. 245), NONR (p. 246), NOTP (p. 246), NPTS (p. 248), NSOL (p. 249), NTOT (p. 250),
PRES (p. 262), PRNT (p. 263), PROD (p. 264), PWRC (p. 275), QDOT (p. 276), QDTC (p. 276), RADGS (p. 283),
RDSK (p. 284), REAC (p. 284), RELAXC (p. 286), REOR (p. 287), RLGAS (p. 288), RLMIX (p. 289), RRAD (p. 291),
RSTR (p. 291), RTIM (p. 292), RTOL (p. 294), SCCM (p. 295), SCCMPRO (p. 296), SDOUTPUT_WRITE (p. 243),
SENT (p. 301), SFAC (p. 302), SFLR (p. 303), SIZE (p. 304), SPOS (p. 307), SSMAXITER (p. 309), STAG (p. 311),
STST (p. 313), SURF (p. 313), TBND (p. 317), TDIF (p. 318), TDSK (p. 319), TEMP (p. 319), TGIV (p. 322),
TIM1 (p. 324), TIM2 (p. 325), TIME (p. 326), TINL (p. 327), TJAC (p. 329), TOFF (p. 330), TPRO (p. 330),
TRAD (p. 332), TRAN (p. 332), TRCE (p. 333), TRMAXITER (p. 334), TSCCM (p. 335), TSTR (p. 338), TWAL (p. 341),
UFAC (p. 342), UINL (p. 343), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI), UWGT (p. 348),
VCOR (p. 348), WMIX (p. 358), WSRC (p. 361), XCEN (p. 361), XEND (p. 361), XMLI (p. 363), XMLOUT-
PUT_WRITE (p. 243), XMLS (p. 364), XSRC (p. 366), XSTR (p. 366)

9.5.2. Rotating Disk CVD Reactor

The following keywords can be used to build an input file for a Rotating Disk CVD Reactor Model:

AINL (p. 142), ASEN (p. 146), ATIM (p. 149), ATOL (p. 151), BULK (p. 157), CDCT (p. 160), CHEM (p. 160),
CNDT (p. 163), CNDX (p. 163), CNTN (p. 164), COMP (p. 166), COND (p. 166), CPROD (p. 167), CTOL (p. 172),
CURV (p. 172), DELT (p. 174), DFAC (p. 175), DIST (p. 176), DT0 (p. 177), DTMN (p. 178), DTMX (steady-
state) (p. 179), EMIS (p. 183), EMSG (p. 183), END (p. 184), ENRG (p. 186), EPSS (p. 189), ETCH (p. 192),
FLAM (p. 199), FLRT (p. 200), FLUX (p. 202), FPRO (p. 202), GDOT (p. 206), GFAC (p. 207), GRAD (p. 209),
GRID (p. 210), HSEN (p. 213), INIT (p. 222), INJM (p. 223), INJS (p. 223), INJT (p. 223), INJW (p. 223), INJX (p. 224),
INLET (p. 224), INTM (p. 225), IPSR (p. 226), IRET (p. 227), ISTP (p. 228), JJRG (p. 229), LINE (p. 231), LPRT (p. 232),
MAXIT (p. 233), MAXTIME (p. 233), MIX (p. 235), MORD (p. 237), MULT (p. 238), NADP (p. 240), NE-
WRUN (p. 241), NJAC (p. 242), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
NOCH (p. 245), NOFT (p. 245), NONR (p. 246), NOTP (p. 246), NPTS (p. 248), NSOL (p. 249), NTOT (p. 250),
OINL (p. 252), OMEG (p. 253), PRES (p. 262), PRNT (p. 263), PROD (p. 264), PWRC (p. 275), QDOT (p. 276),
QDTC (p. 276), RADGS (p. 283), RDSK (p. 284), REAC (p. 284), RELAXC (p. 286), REOR (p. 287), RLGAS (p. 288),
RLMIX (p. 289), RRAD (p. 291), RSTR (p. 291), RTIM (p. 292), RTOL (p. 294), SCCM (p. 295), SCCMPRO (p. 296),
SDOUTPUT_WRITE (p. 243), SENT (p. 301), SFAC (p. 302), SFLR (p. 303), SIZE (p. 304), SPOS (p. 307), SSMAX-
ITER (p. 309), STST (p. 313), SURF (p. 313), TBND (p. 317), TDIF (p. 318), TDSK (p. 319), TEMP (p. 319),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 129
Reference Guide to Project Input Keywords

TGIV (p. 322), TIM1 (p. 324), TIM2 (p. 325), TIME (p. 326), TINL (p. 327), TJAC (p. 329), TOFF (p. 330),
TPRO (p. 330), TRAD (p. 332), TRAN (p. 332), TRCE (p. 333), TRMAXITER (p. 334), TSCCM (p. 335), TSTR (p. 338),
TWAL (p. 341), UFAC (p. 342), UINL (p. 343), USET (p. 345), USEV (p. 346) (Restart), USEV (p. 346) (XMLI),
UWGT (p. 348), VCOR (p. 348), WMIX (p. 358), WSRC (p. 361), XCEN (p. 361), XEND (p. 361), XMLI (p. 363),
XMLOUTPUT_WRITE (p. 243), XMLS (p. 364), XSRC (p. 366), XSTR (p. 366)

9.6. Shock Tube Reactors

9.6.1. Normal Incident Shock

The following keywords can be used to build an input file for a Incident Shock Reactor Model:

ATOL (p. 151), CNTN (p. 164), CONC (p. 166), DELT (p. 174), DIA (p. 175), DIST (p. 176), END (p. 184),
INIT (p. 222), IPSR (p. 226), ISHK (p. 228), ISKB (p. 228), LGDT (p. 230), NEWRUN (p. 241), NO_SDOUT-
PUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NSOL (p. 249), P1A (p. 255), P2A (p. 255), RHO1 (p. 287),
RHO2 (p. 288), RLGAS (p. 288), RLMIX (p. 289), RTOL (p. 294), SDOUTPUT_WRITE (p. 243), SIZE (p. 304),
T1 (p. 315), T2 (p. 315), TIME (p. 326), TSTR (p. 338), TSTR (p. 339), USET (p. 345), VISC (p. 352), VSHK (p. 355),
XMLI (p. 363), XMLOUTPUT_WRITE (p. 243)

9.6.2. Normal Reflected Shock

The following keywords can be used to build an input file for a Reflected Shock Reactor Model:

ATOL (p. 151), CNTN (p. 164), CONC (p. 166), DELT (p. 174), DIST (p. 176), END (p. 184), INIT (p. 222),
IPSR (p. 226), LGDT (p. 230), NEWRUN (p. 241), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NSOL (p. 249), P1A (p. 255), P2A (p. 255), P3A (p. 255), RHO1 (p. 287), RHO2 (p. 288),
RHO3 (p. 288), RLGAS (p. 288), RLMIX (p. 289), RSHK (p. 291), RTOL (p. 294), SDOUTPUT_WRITE (p. 243),
SIZE (p. 304), T1 (p. 315), T2 (p. 315), T3 (p. 315), TIME (p. 326), TSTR (p. 338), TSTR (p. 339), USET (p. 345),
VRS (p. 355), VSHK (p. 355), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243)

9.7. Miscellaneous Reactor Models

9.7.1. Gas Mixer

The following keywords can be used to build an input file for a Gas Mixer Reactor Model:

ABSL (p. 134), ATIM (p. 149), ATOL (p. 151), CNTN (p. 164), CNTT (p. 165), CPROD (p. 167), DELT (p. 174),
DFAC (p. 175), DIST (p. 176), DTMN (p. 178), DTMX (steady-state) (p. 179), DTSV (p. 180), END (p. 184), EN-
RG (p. 186), FLRT (p. 200), FPRO (p. 202), GFAC (p. 207), GMHTC (p. 208), HTC (p. 215), HTRN (p. 217), IN-
LET (p. 224), IPSR (p. 226), IRET (p. 227), ISTP (p. 228), MAXTIME (p. 233), MMASS (p. 236), NEWRUN (p. 241),
NJAC (p. 242), NNEG (p. 244), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243),
NOFT (p. 245), NPSR (p. 248), NSOL (p. 249), PPRO (p. 261), PRES (p. 262), PRNT (p. 263), QFUN (p. 277),
QLOS (p. 278), REAC (p. 284), RELT (p. 287), RTIM (p. 292), RTOL (p. 294), SCCM (p. 295), SCCMPRO (p. 296),
SCOR (p. 299), SDOUTPUT_WRITE (p. 243), SFAC (p. 302), SFLR (p. 303), SIZE (p. 304), SPOS (p. 307), SSMAX-
ITER (p. 309), STPT (p. 312), STST (p. 313), TAMB (p. 316), TEMP (p. 319), TGIV (p. 322), TIM1 (p. 324),
TIM2 (p. 325), TIME (p. 326), TINL (p. 327), TJAC (p. 329), TPRO (p. 330), TRAN (p. 332), TRMAXITER (p. 334),
TSCCM (p. 335), TSTR (p. 338), TTIM (p. 340), UFAC (p. 342), USET (p. 345), USEV (p. 346), USRIN (p. 347),
VOL (p. 353), VPRO (p. 354), VTIM (p. 355), WENG (p. 357), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243),
XMLS (p. 364)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
130 of ANSYS, Inc. and its subsidiaries and affiliates.
 Miscellaneous Reactor Models

9.7.2. Equilibrium
The following keywords can be used to build an input file for a Equilibrium Reactor Model:

CJ (p. 161), CONX (p. 167), CPROD (p. 167), DIST (p. 176), END (p. 184), ENGY (p. 186), ENTH (p. 187), EN-
TR (p. 188), FAZE (p. 196), FREE (p. 203), FROZ (p. 204), IPSR (p. 226), NEWRUN (p. 241), NO_SDOUT-
PUT_WRITE (p. 243), NO_XMLOUTPUT_WRITE (p. 243), NSOL (p. 249), PEST (p. 256), PH (p. 257), PRES (p. 262),
PS (p. 266), PV (p. 272), REAC (p. 284), RLGAS (p. 288), RLMIX (p. 289), SDOUTPUT_WRITE (p. 243), SIZE (p. 304),
TEMP (p. 319), TEST (p. 321), TP (p. 330), TS (p. 335), TSTR (p. 338), TV (p. 340), USET (p. 345), VH (p. 351),
VOL (p. 353), VS (p. 355), VU (p. 356), XMLI (p. 363), XMLOUTPUT_WRITE (p. 243)

9.7.3. Mechanism Analyzer

The following keywords can be used to build an input file for a Mechanism Analyzer:

ALL (p. 143), CARR (p. 159), DIST (p. 176), END (p. 184), GEN (p. 206), GRXN (p. 210), GTHB (p. 211), IPSR (p. 226),
LSCL (p. 232), MAJ (p. 232), NEWRUN (p. 241), NO_SDOUTPUT_WRITE (p. 243), NO_XMLOUT-
PUT_WRITE (p. 243), NONE (p. 246), NSOL (p. 249), PFAL (p. 256), PHIA (p. 257), PLOA (p. 258), PNUM (p. 260),
PRES (p. 262), SCOV (p. 300), SDOUTPUT_WRITE (p. 243), SIZE (p. 304), SRXN (p. 308), STCK (p. 311),
TBTH (p. 318), TBTH (p. 318), TDEL (p. 318), TFAL (p. 321), THIG (p. 323), THRM (p. 323), TLOW (p. 330),
TRAN (p. 333), TSTR (p. 338), TSUM (p. 339), USET (p. 345), XBTH (p. 361), XMLI (p. 363), XMLOUT-
PUT_WRITE (p. 243)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 131
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
132 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 10: Alphabetical Listing of Project Input
Keywords
In this chapter we provide detailed information about the meaning and usage of each keyword entry
that may be included as part of a Reactor Model input file. Reference Guide to Project Input
Keywords (p. 119) provides a cross-referenced listing that shows which keywords are available for each
Reactor Model, while CHEMKIN Project Input: Keyword Syntax and Rules (p. 117) provides general keyword
syntax and rules. The following categorized lists of auxiliary keywords are provided:

• Table 3.4: Alphabetical Listing of REACTIONS-line Options for Gas-phase Kinetics Data (p. 41)

• Table 3.7: Alphabetical Listing of Gas-phase Reaction Auxiliary Keywords (p. 45)

• Table 4.3: Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data (p. 68)

• Table 4.6: Alphabetical Listing of Surface Reaction Auxiliary Keywords (p. 75)

The alphabetical listing of keywords is distributed over the following sections:

10.1. Alphabetical Listing of Keywords [A-E]
10.2. Alphabetical Listing of Keywords [F-O]
10.3. Alphabetical Listing of Keywords [P-S]
10.4. Alphabetical Listing of Keywords [T-Z]

10.1. Alphabetical Listing of Keywords [A-E]

Table 10.1: Alphabetical Listing of Keywords [A-E]

Keyword Definition
AB- This keyword serves as a switch to turn on an empirical active surface area factor
FR when surface reaction rates on the particle surface are calculated. The concept
is that not all surface area (or sites) on the particle surface is active. The active
Solver surface area during the particle formation phase is found to be a function of total
particle mass and gas temperature. The form and the model parameters of this
empirical formulation are obtained by fitting predictions to measured data from
premixed flames. By default this factor is turned off.
Parameters Optional/Reqd. Units Examples
-- -- -- ABFR
Keyword Usage Optional keyword. By default this factor is turned off.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 133
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Perfectly-stirred Reactor (PSR)

• Plug-flow Reactor (PFR)

ABSLSolv- This keyword is used to override the default value for the absolute perturbation
er in the solution variable used in the determination of the numerically derived
Jacobian.
Parameters Optional/Reqd. Units Examples
Absolute Required -- ABSL 1.E-15
perturbation
Keyword Usage Optional keyword. By default, if the ATOL (p. 151)
keyword is given, then the absolute perpetuation is
set equal to the ATOL (p. 151) value. ATOL (p. 151) is
not specified, then the absolute perturbation is set
equal to the square root of the unit round-off error of
the machine.
Reactor Models • Closed Plasma Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

ACHG Maximum absolute change in the surface site fractions (over one time step) for
which the preliminary, fictitious transient equations can be considered to have
Solver converged to steady state. The convergence test is made against the sum of the
ACHG (p. 134) value plus the product of RCHG (p. 284) multiplied by the old
site-fraction value. Therefore, if ACHG (p. 134) is set to zero (by default) then only
RCHG (p. 284) is used to control the convergence criteria.
Parameters Optional/Reqd. Units Examples
Absolute relative Required -- ACHG 1.0E-7
change
Keyword Usage Optional keyword. By default, only RCHG (p. 284) is used
to determine convergence.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

ADAM Flag indicating the implicit Adams method of the DVODE solver is used to
integrate the equations.
Solver
Keyword Usage Optional keyword. By default, the DASPK solver will be
used.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
134 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Partially Stirred Reactor (PaSR)

ADAP Flag indicating the saving of additional adaptive points for improved resolution
of the solution data (for example, for post-processing and plotting) for transient
Solver simulations. ADAP is the default. ADAP inserts extra solution points when your
solution is changing rapidly (for example, a steep transient or engine ignition
occurs). How and when the points are inserted is controlled by the AVALUE (p. 152),
AVAR (p. 152) and ASTEPS (p. 148) keywords. The companion keyword,
NADAP (p. 239), can be used to turn off adaptive time-stepping during
continuations, if desired.
Keyword Usage Optional keyword. ADAP is the default.
Reactor Models • Closed Plasma Reactor

• Closed Homogeneous Reactor

• Honeycomb Reactor

• IC HCCI Engine Model

• Multi-Zone HCCI Engine Simulator

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

ADD Mole fractions of species that should be added to the inlet or initial composition
but excluded from the equivalence-ratio calculation. This keyword is only valid
Reactor when the equivalence-ratio option is used to specify the inlet or initial
or composition. These species do not enter into the equivalence ratio computations.
Inlet One species is entered per line.
Property
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional -- ADD mixture1 AR 0.2
(PSRs
only) If
there is
no
stream
name
than the
product
species
applies to
the
default or
all
defined
streams.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 135
Alphabetical Listing of Project Input Keywords

Keyword Definition
Species name Required -- ADD AR 0.2
Additive fractions Required mole ADD AR 0.2
fractions
Keyword Usage Optional keyword. By default, ADD (p. 135) is not used.
But either REAC (p. 284) or EQUI (p. 191) / FUEL (p. 204)
/ OXID (p. 253) / CPROD (p. 167) is required for each
inlet stream or to define initial conditions for a closed
system.
Reactor Models • Closed Homogeneous Batch Reactor

• IC HCCI Engine

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • The ADD (p. 135) keywords must be changed as a

set, not individually for a restart run.

• The ADD (p. 135) keywords must be changed as a

set, not individually for a continuation run.

ADIA Turns on the adiabatic wall condition for plug-flow or for planar, symmetric,
shear-flow models. For planar, non-symmetric shear flow, an adiabatic wall is the
Reactor default, but for symmetric (planar or cylindrical) shear-flow cases, the ADIA (p. 136)
Property keyword is required for the adiabatic condition.
Keyword Usage Optional keyword. By default, the specified
(temperature) condition is used for shear-layer flow.
The default behavior for plug-flow depends on the
problem type; if the energy equation is being solved,
the default is for adiabatic conditions.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

AEXT External surface area (for 0-D Homogeneous systems) or surface area per unit
length (for Plug Flow Models) used to control heat transfer to the external
Reactor environment. AEXT (p. 136) is usually used to specify area profiles as a function
Property of time (0-D Homogeneous systems) or distance (Plug Flow Models). However,
Profiles if the AEXT (p. 136) value is only provided at a single point, then the surface area

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
136 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
is assumed to be constant as a function of time (for transient 0-D Homogeneous
systems) or distance (for Plug Flow Models). See also AREAQ (p. 145).
Parameters Optional/Reqd. Units Examples
Time or Distance, Required sec or AEXT 0.0 1.0
depending on cm
Reactor Model
External surface Required cm2 or AEXT 0.0 1.0
area or surface area cm
per unit length,
depending on
Reactor Model
Keyword Usage Optional keyword. If not specified, the external area is
assumed equal to the internal surface area (see
AINT (p. 142) or AREA (p. 144)).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

AFLO Cross-sectional area profile as a function of distance. If only a single AFLO (p. 137)
entry is provided, the cross-sectional area is assumed to be a constant at that
Reactor specified value. See also AREAF (p. 144) and DIAM (p. 175).
Property
Parameters Optional/Reqd. Units Examples
Profiles
Distance from inlet Required cm AFLO 0.0 1.0
Cross-sectional area Required cm 2 AFLO 0.0 1.0
Keyword Usage Optional keyword. If none of DIAM (p. 175),
AFLO (p. 137), or AREAF (p. 144) keywords are included,
then an attempt will be made to use the GEOM user
subroutine to determine the flow area.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

AFLW Fraction of the total lower wall surface area that corresponds to a surface material.
For example, "AFLW WAFER 0.001" indicates that the material "WAFER" makes

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 137
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor up 0.1% of the lower wall surface area. The material name must correspond to
Property a material name declared in the Surface Kinetics input file or an error will occur.
Parameters Optional/Reqd. Units Examples
Surface material Required -- AFLW WAFER 0.001
name
Fraction of total Required -- AFLW WAFER 0.001
surface area
Keyword Usage Optional keyword. By default, 1.0 is used for all
materials in all PSRs.
Reactor Models • Non-symmetric Planar Shear Flow Reactor

AFRA Fraction of the total surface area that corresponds to a surface material (see the
multiple surface material capability under Surface Kinetics). For example, "AFRA
Reactor WAFER 0.001" indicates that the material "WAFER" makes up 0.1% of the total
Property reactor surface area. The material name must correspond to a material name
declared in the Surface Kinetics input file or an error will occur.
Parameters Optional/Reqd. Units Examples
Surface material Optional -- AFRA WAFER 0.001
name
Fraction of total Required -- AFRA WAFER 0.001
surface area
Reactor number Optional -- AFRA WAFER 0.001 2
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, 1.0 is used for all
materials in all PSRs.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
138 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

AFRMX Maximum air entrainment mass flow rate into the spray parcel.
Parameters Optional/Reqd. Units Examples
Reactor
Max air
Property/Model Required g/sec AFRMX 200.0
entrainment rate
Keyword Usage Optional keyword. Default is 50 g/sec.
Reactor Models • Direct Injection Diesel Engine Simulator

AGGA The pre-exponential factor of the Arrhenius-like expression for characteristic

fusion time.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Material name Required -- AGGA SOOT 1.0E10
Pre-exponential Required sec AGGA C(B) 1.0E7
factor
Keyword Usage Optional keyword. By default, the pre-exponential
factor is 1.0E-30.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AG- The temperature exponent of the Arrhenius-like expression for characteristic

GB fusion time.
Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Optional -- AGGB SOOT 1.0
Temperature Required AGGB C(B) 0.5
exponent

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 139
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the temperature
exponent is 0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AG- The exponent of the primary particle diameter in the Arrhenius-like expression
GD for characteristic fusion time.
Parameters Optional/Reqd. Units Examples
Reactor
Property Primary particle Optional -- AGGD C(B) 1.0
name
Keyword Usage Optional keyword. By default, the primary particle
diameter is 1.0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AGGE The activation temperature of the Arrhenius-like expression for characteristic

fusion time.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Material name Required -- AGGE SOOT 0.0

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
140 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Activation Required K AGGE C(B) 800
temperature
Keyword Usage Optional keyword. By default, the activation
temperature is 0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AGGFD The fractal dimension of the aggregate.

Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Required -- AGGFD SOOT 1.0E3.0
Fractal dimension Required -- AGGFD C(B) 1.8
Keyword Usage Optional keyword. By default, the fractal dimension is
3.0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AGGMN The threshold value to include the sintering effect in particle aggregation. For
the Moments Method, this indicates the ratio of the collision to the fusion time
Reactor scale, whereas for the Sectional Method, this indicates the minimum value of the
Property characteristic fusion time.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 141
Alphabetical Listing of Project Input Keywords

Keyword Definition
Parameters Optional/Reqd. Units Examples
Material name Required -- AGGMN SOOT 1.0E10
Threshold Required -- AGGMN SOOT 1.0E-4
(Moments)sec
(Sectional)
Keyword Usage Optional keyword. By default, the threshold is 1.0E-3
for the Moments Method and 1.0E-06 for the Sectional
Method.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• SI Engine Zonal Simulator

AINL The radial velocity spreading rate. At the inlet x = L , v/r = AINL.
Parameters Optional/Reqd. Units Examples
Inlet
Property Radial velocity Required 1/sec AINL 2.3
divided by radius
Keyword Usage Optional keyword. By default, the radial velocity
spreading rate is 0.0.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • Supersedes previous AFUE and AOXI keywords.

AINT Internal surface area (for 0-D Homogeneous systems) or surface area per unit
length (for Plug Flow models) that is considered active for surface chemistry.
Reactor AINT (p. 142) is usually used to specify area profiles as a function of time (0-D
Property Homogeneous systems) or distance (Plug Flow models). However, if the
Profiles AINT (p. 142) value is only provided at a single point, then the surface area is
assumed to be constant as a function of time (for transient 0-D Homogeneous
systems) or distance (for Plug Flow models). See also AREA (p. 144).
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
142 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Time or distance, Required sec or AINT 0.0 1.0
depending on cm
Reactor Model
Internal surface Required cm2 AINT 0.0 1.0
area or area per or cm
unit length,
depending on
Reactor Model
Keyword Usage Optional keyword. If not specified, the internal surface
area is determined based on the hydraulic diameter
for a plug-flow, as specified through AFLO (p. 137),
AREAF (p. 144), or DIAM (p. 175) keywords. For 0-D
Homogenous systems, a value of 0.0 is assumed by
default.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

ALL Turns default output on for all of Surftherm’s tables.

Keyword Usage Optional keyword. By default, the all output will be
Output
printed. See also NONE (p. 246).
Reactor Models • Mechanism Analyzer

APRO Use of the APRO (p. 143) keyword(s) allow the user to specify a piece-wise linear
profile as a function of distance for the stream-tube area. The stream-tube area
Reactor is given relative to the burner area and is therefore dimensionless. Each input
Property provides a pair and the x coordinates must be in ascending order. For example,
Profiles APRO 0.1 1.2 assigns a relative area of 1.2 at a position 0.1 cm from the burner
surface.
Parameters Optional/Reqd. Units Examples
x-coordinates Required cm APRO 0.1 1.2
Relative area Required dimensionlessAPRO 0.1 1.2
Keyword Usage Optional keyword. By default, the area ratio is constant
at 1.0.
Reactor Models • Premixed Laminar Burner-stabilized Flame

Notes • This keyword can be changed for a restart run.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 143
Alphabetical Listing of Project Input Keywords

Keyword Definition
AREA The total internal surface area (for 0-D homogeneous reactors) or surface area
per unit length (for plug-flow) in the reactor. The internal surface area represents
Reactor the area available for surface chemistry. See also AINT (p. 142).
Property
Parameters Optional/Reqd. Units Examples
Total surface area Required cm2 AREA 200
or surface area per or cm
unit length,
depending on
Reactor Model
Reactor number Optional -- AREA 200 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the total surface area is
set to 0.0 for 0-D homogeneous reactor models and is
determined based on the hydraulic diameter (set using
DIAM (p. 175), AREAF (p. 144), AFLO (p. 137)) for
plug-flow.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

AREAF The total cross-sectional flow area. See also AFLO (p. 137).
Parameters Optional/Reqd. Units Examples
Reactor
Property Cross-sectional flow Required cm2 AREAF 200
area

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
144 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Keyword Usage Optional keyword. Either DIAM (p. 175) or AREAF (p. 144)
must be set, unless the user has implemented the
GEOM user subroutine.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

AREAQ The total external surface area (for 0-D homogeneous reactors) or surface area
per unit length (for plug-flow) in the reactor. The external surface area represents
Reactor the area available for heat transfer to the external environment. See also
Property AEXT (p. 136).
Parameters Optional/Reqd. Units Examples
Total surface area Required cm2 AREAQ 200
or surface area per or cm
unit length,
depending or
Reactor Model
Reactor number Optional -- AREAQ 200 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the total external surface
are is set equal to the internal surface area (
AREA (p. 144), AINT (p. 142)), unless AREAQ (p. 145) or
AEXT (p. 136) are included.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 145
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Plug Flow Reactor

AROP Determine the rate-of-production coefficients for all species and print results to
the diagnostic output file of the reactor simulation.
Output
Keyword Usage Optional keyword. By default, no rate-of-production
values are printed.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • This keyword can be added but not removed from

a continuation run.

ASEN Calculate the first-order, A-factor sensitivity coefficients (that is, with respect to
the gas-phase and surface chemistry rate constants) for species fractions and for
Output other dependent variables in the system. Sensitivity results will be included in
the XML Solution File. For 0-D and Plug Flow systems, sensitivity results will also
be printed to the diagnostic output file.
Parameters Optional/Reqd. Units Examples
String indicating for Optional -- ASEN H2O
which variables
sensitivity If no ASEN TEMP
coefficients will be string is
saved or printed. given,
The string is a then ALL
space-delimited list is
containing species assumed.
names and any one
of the following:
ALL, AVEL, RVEL,
CVEL, FLRT, or TEMP
(see Notes)
Keyword Usage Optional keyword. By default, no sensitivity coefficients
are computed or printed. See also SENG (p. 301).
Reactor Models • Closed Homogeneous Batch Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
146 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • This keyword can be added but not removed from

a continuation run.

• See also EPSS (p. 189), EPSG (p. 188), EPST (p. 190),
SENG (p. 301), and HSEN (p. 213) for other sensitivity
options

The optional parameter strings are defined as follows:

• ALL: all species and all other dependent variables

in the solution

• AVEL: axial velocity (Plug Flow, Diffusion or Premixed

Opposed-flow Flames, Rotating Disk, and Stagnation
Flow CVD Reactors only)

• CVEL: circumferential velocity (Rotating Disk and

Stagnation Flow CVD Reactors only)

• RVEL: radial velocity (Diffusion or Premixed

Opposed-flow Flames, Rotating Disk, and Stagnation
Flow CVD Reactors only)

• FLRT: mass flow rate (Premixed Laminar

Flame-speed Calculation only)

• TEMP: gas temperature

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 147
Alphabetical Listing of Project Input Keywords

Keyword Definition
ASTEPS Uses the integrator steps to adaptively insert extra solution data points in addition
to those specified by the DTSV (p. 180) option whenever the solver takes the
Output number of integration steps specified by this option. The default is 20, the value
used if no argument is provided. The purpose of the ASTEPS (p. 148) keyword is
to ensure that during a transient solution, sufficient solution data points are
available around the time of a fast transient, for example a rapidly increasing
temperature, so that an accurate analysis of the problem is possible (to allow a
good plotting resolution).
Parameters Optional/Reqd. Units Examples
Integration steps Option- -- ASTEPS 20
al.
Keyword Usage Optional keyword. By default ASTEPS (p. 148) is set to
20.
Reactor Models • Closed Homogeneous Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • For further details, see the description of

DTSV (p. 180).

AS- Crank angle at which the simulation switches from fixed-temperature condition
WH to using energy equation with Woschni correlation as the heat transfer model.
By default the energy equation is used starting at zero crank angle.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Crank angle in Required degree ASWH 5.0
degrees.
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
148 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
ATIM Absolute tolerance for convergence of Newton iteration as it is used in the pseudo
time stepping procedure for steady-state problems employing the Twopnt solver.
Solver Since we are not seeking accuracy in a transient solution, this convergence criteria
typically does not need to be as stringent as for the Newton iteration on the
actual steady-state solution.
Parameters Optional/Reqd. Units Examples
Absolute tolerance Required -- ATIM 1.E-6
Keyword Usage Optional keyword. By default, the absolute tolerance
is 1.E-9. See also RTIM (p. 292).
Reactor Models • Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • For a precise definition, see the description of

ATOL (p. 151).

ATLM ATOL (p. 151) is used for all variables.

Parameters Optional/Reqd. Units Examples
Solver
Tolerance Required -- ATLM 1.0E-6
Keyword Usage ATOL (p. 151).
Reactor Models • Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 149
Alphabetical Listing of Project Input Keywords

Keyword Definition
ATLRE The absolute tolerance to determine the energy fluxes at the droplet surface are
balanced. This is one of the convergence criteria for solving the droplet surface
Reactor temperature. This parameter is associated with the "Solve for Surface T" option
Property/Model
of the vaporization model.
Parameters Optional/Reqd. Units Examples
Tolerance Required -- ATLRE 1.0E-6
Keyword Usage Optional keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

ATLS Absolute tolerance used by the transient DASPK solver, as an indicator of the
accuracy desired in the solution for the sensitivity coefficients only. Generally,
Solver the sensitivity coefficients need not be solved to a great degree of accuracy, so
these tolerances could be lower than the tolerances placed on the physical
variables.
Parameters Optional/Reqd. Units Examples
Absolute tolerance Required -- ATLS 1.E-3
Keyword Usage Optional keyword. The default absolute tolerance is
1.E-5.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

ATLTS The absolute tolerance for the droplet surface temperature. A droplet surface
temperature is considered found when the change in the droplet surface
Reactor temperature of two consecutive iterations is less than the tolerance. This
Property/Model
parameter is associated with the "Solve for Surface T" option of the vaporization
model.
Parameters Optional/Reqd. Units Examples
Temperature Required K ATLTS 0.01
change
Keyword Usage Optional keyword. Default is 0.001 K.
Reactor Models • Direct Injection Diesel Engine Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
150 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
ATOL Absolute tolerance used by the solvers as an indicator of the accuracy desired
in the physical solution. Typically ATOL (p. 151) should be less than the smallest
Solver meaningful value of a species mass fraction.
Parameters Optional/Reqd. Units Examples
Absolute tolerance Required -- ATOL 1.E-9
Keyword Usage Optional keyword. The default values are:

CVD, Partially Stirred Reactor (PaSR), Plug Flow Reactor,

Shear Flow Reactor: 1.E-8

Open 0-D Reactors run in steady-state mode,

Opposed-flow Flame, Premixed Laminar
Burner-stabilized Flame, Premixed Laminar Flame-speed
Calculation: 1.E-9

Normal Incident Shock, Normal Reflected Shock: 1.E-10

Closed 0-D Reactors and Open 0-D Reactors run in

transient mode: 1.E-20

See also RTOL (p. 294).

Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Opposed-flow Flame

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 151
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

AVALUE Uses the integrator steps to adaptively insert extra solution data points in addition
to those specified by the DTSV (p. 180) option whenever the variable specified
Output by the AVAR (p. 152) keyword moves by ±x since the last time an extra data point
was generated. You must specify a value for AVALUE; there is no default and you
must also specify the AVAR (p. 152) keyword. The purpose of the AVALUE keyword
is to ensure that during a transient solution, sufficient solution data points are
available around the time of a fast transient, for example a rapidly increasing
temperature, so that an accurate analysis of the problem is possible (to allow
plotting a resolution).
Parameters Optional/Reqd. Units Examples
Integration steps Required -- AVALUE 10
Keyword Usage Optional keyword. AVAR is required.
Reactor Models • Closed Plasma Reactor

• Closed Homogeneous Reactor

• Honeycomb Reactor

• IC HCCI Engine Model

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • See also ASTEPS (p. 148) and AVAR (p. 152) is required
when AVALUE is used.

AV- Determines which variable is used for the AVALUE (p. 152) keyword. Parameter
AR <string> should be "temperature" or the name of a particular species to serve as
the time-stepping monitor species. There is no default species value. AVAR is
Output required when the AVALUE (p. 152) keyword is used.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
152 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
String Required -- AVALUE temperature

AVALUE CH4
Keyword Usage Optional keyword.
Reactor Models • Closed Plasma Reactor

• Closed Homogeneous Reactor

• Honeycomb Reactor

• IC HCCI Engine Model

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

AX- Use a radial, axisymmetric coordinate system.

IS Keyword Usage Optional keyword. By default, the coordinate system
is radially axisymmetric.
Reactor
Property Reactor Models • Diffusion or Premixed Opposed-flow Flame

AZFAC The maximum portion of the initial cylinder volume that can be assigned to the
spray parcels.
Reactor
Parameters Optional/Reqd. Units Examples
Property/Model
Maximum total Required -- AZFAC 0.33
initial parcel
volume
Keyword Usage Optional keyword. Default is 0.5.
Reactor Models • Direct Injection Diesel Engine Simulator

BDF Flag indicating the backward differentiation formulas of the DVODE solver is used
to integrate the equations.
Solver
Keyword Usage Optional keyword. By default, the DASPK solver will be
used.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 153
Alphabetical Listing of Project Input Keywords

Keyword Definition
BDUR Specifies the value of the "duration of combustion," Dqc, in the Wiebe function.
Dqc must be greater than 0.
Solver
Parameters Optional/Reqd. Units Examples
Duration of Required degree BDUR 45.6
combustion in
number of crank
angles
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

BEFF Specifies the mass fraction of the fresh fuel-air charge being consumed by the
premixed flame, that is, the combustion efficiency. The combustion efficiency
Solver must be > 0.0 and ≤ 1.0 and is set to 1.0 (complete combustion) by default.
Parameters Optional/Reqd. Units Examples
Combustion Optional -- BEFF 0.85
efficiency
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

BETA This is a combined correction factor to the coalescent collision between particles.
The van der Waals forces can enhance the collision frequency while non-coalescent
Reactor collision can reduce the frequency. The default value is 1.0, that is, van der Waals
Property effect is off and collisions are 100% coalescent.
Parameters Optional/Reqd. Units Examples
Material name Required -- BETA C(B) 0.9
Enhance factor Required -- BETA C(B) 0.9
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
154 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• SI Engine Zonal Simulator

BINI Specifies the value of the "duration of combustion," qc, in the Wiebe function.

Solver Parameters Optional/Reqd. Units Examples

Start of combustion Required degree BINI -15.3
crank angle
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

BLKEQ Toggle to turn on or off solution of bulk activities for bulk species.
Parameters Optional/Reqd. Units Examples
Reactor
Property String "on" or "off" Required -- BLKEQ ON
to turn on or off
solution of the BLKEQ OFF
bulk-species
equations
Keyword Usage Optional keyword. By default, bulk-activity equations
are solved when there is more than one bulk species
in one or more bulk phases on a material. Otherwise
the bulk activities are presumed constant at their initial
value.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

BLTK Specifies a boundary-layer thickness. When BLTK (p. 155) is declared, a parabolic
velocity profile is specified with a zero velocity at each wall increasing to the
Reactor velocity specified by VEL (p. 350) at a distance of BLTK (p. 155) from the wall. A
Property flat (constant) velocity profile is used for distances greater than BLTK (p. 155) from
the wall. In addition, if the initial gas temperature differs from the initial surface
temperature the application linearly interpolates the gas-phase temperature
profile between the wall temperature and the bulk gas temperature over the
distance BLTK (p. 155).
Parameters Optional/Reqd. Units Examples
Boundary-layer Required cm BLTK 0.05
thickness

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 155
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the boundary-layer
thickness is set to 0 and a full parabolic velocity is
assumed.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

BP- RF bias power at a specified material. The energy that the ions gain in the sheath
WR is estimated as this power divided by the total ion current to that material as
calculated in the plasma-reactor model. For example, "BPWR material1 200"
Reactor specifies an applied bias of 200 W to the material boundary, material1. The ion
Property energy gain calculated from the sheath model results in a reduced effective
power deposition to the electrons (unless ELSH (p. 182) is also specified), as
described in Homogeneous 0-D Reactor Models of the Chemkin-Pro Theory
Manual .
Parameters Optional/Reqd. Units Examples
Material name Optional -- BPWR material1 200 1

If there is
no
material
name
than the
multiplier
applies to
all
materials.
RF bias power Required watts BPWR 200
Reactor number Optional -- BPWR material1 200 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the RF bias power is set
to 0.0.
Reactor Models • Closed Plasma Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
156 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Plasma PSR

• Plasma Plug Flow Reactor

BT- The minimum value of the Spalding heat transfer number to prevent numerical
MIN issues at the beginning of liquid vaporization.
Parameters Optional/Reqd. Units Examples
Reactor
Spalding heat
Property/Model Required -- BTMIN 0.01
transfer limit
Keyword Usage Optional keyword. Default is 0.1
Reactor Models • Direct Injection Diesel Engine Simulator

BULK The estimated or initial bulk species activities. This is required input for bulk
species in bulk phases that are being etched. For example, BULK Ga(d) 1.0 assigns
Reactor the estimated activity of 1.0 to the Ga(d) bulk phase species.
Property
Parameters Optional/Reqd. Units Examples
Bulk species name Required -- BULK Ga(d)1.0
Bulk activity Required -- BULK Ga(d) 1.0
Keyword Usage Required keyword. The bulk activity should be specified
for bulk species. By default, the initial or estimated
bulk species activities are 0.0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • The sum of all estimated bulk phase activities for

each bulk phase should equal one. If they do not
sum to one, they will be normalized to one, and a
warning message will be printed in the diagnostic
output.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 157
Alphabetical Listing of Project Input Keywords

Keyword Definition
• See also: ETCH (p. 192) keyword.

• Formerly ACT keyword for some reactor models in

previous ANSYS Chemkin-Pro versions.

BURN Indicates a burner-stabilized flame problem type, with specified inlet flow rates.
Keyword Usage Required keyword.
Reactor
Property Reactor Models • Premixed Laminar Burner-stabilized Flame

Notes • The problem-type can be changed for a restart run.

• See also FREE (p. 203).

CAAC The crank angle at 50% mass burned and is also referred as the anchoring angle.
This is one of the three crank angle parameters required to construct the Wiebe
Output function profile that will pass these three crank angles at their corresponding
burned mass fractions. By default, this angle marks when half of the original mass
is burned. All three crank angles, CASC (p. 159) , CAAC (p. 158) , and CAEC (p. 159)
must be provided.
Parameters Optional/Reqd. Units Examples
Crankangle at 50% Required degree CAAC 8.1
mass burned
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

CAADV Additional CA shift.

Parameters Optional/Reqd. Units Examples
Reactor
Property Additional CA shift Optional degree CAADV 1.5
Keyword Usage Optional keyword. Optional for use with OPMV (p. 253)
or OPOC (p. 253). Default value = 0.0.
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

CAATQ Calculates the crank angle for the specified amount of total heat release. The
crank angle for 10% and 50% of total heat release will be calculated by default.
Output
Parameters Optional/Reqd. Units Examples
Percentage of total Required percent CAATQ 90
heat release
Keyword Usage Optional keyword.
Reactor Models • IC HCCI Engine

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
158 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

CAEC The crank angle at 90% mass burned. This is one of the three crank angle
parameters required to construct the Wiebe function profile that will pass these
Output three crank angles at their corresponding burned mass fractions. By default, this
angle marks when 90% of the original mass is burned. All three crank angles,
CASC (p. 159) , CAAC (p. 158) , and CAEC (p. 159) must be provided.
Parameters Optional/Reqd. Units Examples
Crankangle at 90% Required degree CAEC 23.0
mass burned
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

CAIR Model coefficients for the air entrainment mass flow rate model. There are three
parameters required for "before ignition", "after ignition", and "after reaching
Reactor wall", respectively.
Property
Parameters Optional/Reqd. Units Examples
Coefficient before Required -- CAIR 0.9 0.25 1.0
ignition
Coefficient after Required -- CAIR 0.9 0.25 1.0
ignition
Coefficient after Required -- CAIR 0.9 0.25 1.0
wall
Keyword Usage Required keyword. Default: before ignition: 1.0, after
ignition: 0.58, after hitting wall: 1.2.
Reactor Models • Direct Injection Diesel Engine Simulator

CARR Specify the named species as the carrier gas. This keyword is used to identify the
species in calculating binary diffusion coefficients for tables and for
Reactor non-dimensionalizations that require a binary diffusion coefficient.
Property
Parameters Optional/Reqd. Units Examples
Species name Optional -- CARR H2
Species number Optional -- CARR 3
Keyword Usage Optional keyword. The default is to use the gas species
with the largest mole fraction (from the XBTH (p. 361)
input) in the bath-gas composition. If the gas-phase
bath-gas composition is not specified, the default is to
use the first species in the mechanism.
Reactor Models • Mechanism Analyzer

CASC The crank angle at 10% mass burned. This is one of the three crank angle
parameters required to construct the Wiebe function profile that will pass these

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 159
Alphabetical Listing of Project Input Keywords

Keyword Definition
Output three crank angles at their corresponding burned mass fractions. By default, this
angle marks when 10% of the original mass is burned. All three crank angles,
CASC (p. 159) , CAAC (p. 158) , and CAEC (p. 159) must be provided.
Parameters Optional/Reqd. Units Examples
Crankangle at 10% Required degree CASC -15.4
mass burned
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

CD- Include conduction through the substrate in the energy balance. Inclusion of this
CT keyword requires specification of a substrate thickness ( CNDX (p. 163)). This value
is used only if the disk temperature is being calculated from an energy balance
Reactor by including keyword RADB (p. 283) . See Equation 14.18 of the Chemkin-Pro
Property Theory Manual .
Keyword Usage Optional keyword. By default, conduction through the
substrate is not included.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CDIF Use central differencing on convective terms in the equations.

Keyword Usage Optional keyword. By default, windward differencing
Solver
is used.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

CFL The Courant-Friedrichs-Lewy (CFL) number for the convective process; this
parameter limits the fraction of particles whose properties can be set to the inlet
Reactor conditions per time step.
Property
Parameters Optional/Reqd. Units Examples
CFL number Required -- CFL 1.0
Keyword Usage Optional keyword. By default, the CFL (p. 160) number
is 0.5.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

CHEM Specifies that gas-phase chemistry will be included in the calculations.

Keyword Usage Optional keyword. This option is used to reactivate the
Reactor
chemical kinetics if the NOCH (p. 245) option was in
Property
effect for the previous calculation for CVD Reactors.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
160 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
For PaSRs, the default is to neglect chemistry and do
a mixing calculation only.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CJ Chapman-Jouguet detonation. In this case, H, S, V, and T contain the unburned

state and TEST (p. 321) gives the burned temperature estimate.
Problem
Keyword Usage Optional keyword. The user must include exactly one
Type
problem-type keyword
Reactor Models • Chemical and Phase Equilibrium Calculations

CK- An option to use the Chemkin-Pro mixture-averaged transport subroutines to evaluate

TRN any transport properties (for example, gas viscosity) needed by the reactor models.
This option requires a valid transport linking file from pre-processing of the chemistry
Reactor set, that is, the chemistry set must include the transport data of all gas species.
Property
Keyword Usage Optional keyword.
Reactor Models • IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

CLSC Defines a critical particle class under which the oxidation process starts to affect
(reduce) the particle number density. This parameter is only used by the particle
Reactor burnout model and has no effect on particle formation and growth. The default
Property value is the minimum particle class plus the maximum class change due to surface
reaction.
Parameters Optional/Reqd. Units Examples
Material name Required -- CLSC CARBON 40
Critical particle Required -- CLSC CARBON 40
class
Keyword Usage Optional keyword. The default value is the minimum
particle class plus the maximum class change due to
surface reaction.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 161
Alphabetical Listing of Project Input Keywords

Keyword Definition
• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

CLSE Flag indicating the reactor is a closed system, that is, mass flow rate is zero.
Keyword Usage Required Keyword.
Reactor
Property Reactor Models • Closed Partially Stirred Reactor (PaSR)

CLSM Defines the smallest particle class that can exist in the system. This parameter is
only used by the particle burnout model and has no effect on particle formation
Reactor and growth. The default value is the smallest inception class defined by the
Property nucleation reactions.
Parameters Optional/Reqd. Units Examples
Material name Required -- CLSM CARBON 32
Minimum particle Required -- CLSM CARBON 32
class
Keyword Usage Optional keyword. The default value is the smallest
inception class defined by the nucleation reactions.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
162 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
CMIX The controlling parameter for the modified Curl's and the IEM (p. 222) models for
a PaSR.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Time ratio for scalar Required -- CMIX 1.0
mixing (
Equation 9.1 of the
Chemkin-Pro
Theory Manual )
Keyword Usage Required keyword, unless WELL (p. 357) keyword is
included.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

CM- Engine compression ratio. The compression ratio is defined as the maximum total
PR volume in the cylinder (clearance volume plus swept volume) divided by the
clearance volume.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Engine compression Required -- CMPR 10
ratio
Keyword Usage Optional keyword. By default, the ratio is 15.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

CNDT The back-side temperature of the substrate for use in calculation of conduction
losses. This value is used only if the disk temperature is being calculated from
Reactor an energy balance by including keywords RADB (p. 283) and CDCT (p. 160) . See
Property Equation 14.18 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Back-side Required K CNDT 350.
temperature
Keyword Usage Optional keyword. By default, the back-side
temperature is 300.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CNDX The thickness of the substrate for calculation of conduction losses. This value is
used only if the disk temperature is being calculated from an energy balance by
Reactor including keywords RADB (p. 283) and CDCT (p. 160) . See Equation 14.18 of the
Property Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Substrate thickness Required cm CNDX 0.03

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 163
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the substrate thickness
is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CNTN Inclusion of this keyword causes ANSYS Chemkin-Pro to expect keywords for
another problem to follow the END (p. 184) keyword. The following problem uses
Reactor the solution of the previous problem as its initial guess. This capability is very
Property similar to that provided by RSTR (p. 291). However, in the case of CNTN (p. 164) ,
several related problems can be solved by one job submission, without having
to manipulate the XML Solution File. The solutions resulting from CNTN (p. 164)
keywords are written sequentially to one XML Solution File.
Keyword Usage Optional keyword. By default, no continuation is
expected.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Opposed-flow Flame Simulator

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor Using Steady-state Solver

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
164 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Stagnation Flow CVD Reactor Using Steady-state
Solver

CNTT This will cause the starting time of the continuation calculation to be equal to
the end time of the last solution.
Reactor
Keyword Usage Optional keyword. By default, the starting time of a
Property
continuation is set to zero.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

CNTX This will cause the starting distance of the continuation calculation to be equal
to the end distance of the last solution. This keyword is used for Plug Flow
Reactor Reactors in place of CNTT (p. 165).
Property
Keyword Usage Optional keyword. By default, the starting distance of
a continuation is set to zero.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

COLR This flag indicates the collision formulation to be used to calculate the collision
rate among particles. Three types of collision formulations are available: free
Reactor molecular regime (=0), continuum regime (=1), and transition regime (=3). The
Property collision rate in the transition regime is obtained as the harmonic mean of the
collision rates of free-molecular regime and continuum regime. By default,
formulation for free-molecular collision is used.
Parameters Optional/Reqd. Units Examples
Material name Required -- COLR C(B)1
Collision regime Required -- BETA C(B) 1
Keyword Usage Optional keyword. By default, the formulation for the
free-molecular regime is used (0).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 165
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

COMP The boundary condition used at the inlet boundary for the gas species equations
will be that of a fixed gas composition, as specified by the REAC (p. 284) keywords.
Reactor
Keyword Usage Optional keyword. By default, a flux balance is solved
Property
at the inlet (see keyword FLUX (p. 202)).
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CONC If this keyword is used, the printed output will appear in molar concentration
(mole/cc) rather than mole fraction.
Output
Keyword Usage Optional keyword. By default, mole fractions are
printed.
Reactions • Normal Incident Shock

• Normal Reflected Shock

COND The thermal conductivity of the substrate in SI units, for use in calculation of
conduction losses. This value is used only if the disk temperature is being
Reactor calculated from an energy balance by including keywords RADB (p. 283) and
Property CDCT (p. 160) . See Equation 14.18 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Thermal Required W/cm COND 2.1
conductivity K
Keyword Usage Optional keyword. By default, the thermal conductivity
is 1.38.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CONP A transient solution will be obtained with the pressure held constant. The
equations solved are those of a constant pressuresystem and the energy equation
will be solved.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
166 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Problem Keyword Usage Optional keyword. By default, a constant pressure
Type problem is assumed.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

CONV A transient solution will be obtained with the volume held constant. The equations
solved are those of a constant volume system and the energy equation will be
Problem solved. In this case, the pressure is allowed to float.
Type
Keyword Usage Optional keyword. By default, a constant pressure
problem is assumed.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

CONX This keyword is used to specify a constant (constrained) mole fraction for a
species. For example, CONX H2 0.1 will fix the fraction of hydrogen in the mixture
Reactor to be 0.1.
Property
Parameters Optional/Reqd. Units Examples
Species name Required -- CONX H20.1
Mole fraction of the Required mole CONX H2 0.1
species fraction
Keyword Usage Optional keyword. By default, composition equilibrium
is determined for all species.
Reactor Models • Chemical and Phase Equilibrium Calculations

COTV • A transient solution will be obtained with the

Problem • temperature and

Type
• volume held

• constant at the initial values. In this case, the pressure is allowed to float.

Keyword Usage Optional keyword. By default, a constant pressure is

assumed.
Reactor Models • Closed Homogeneous Batch Reactor

CPROD One of these CPROD (p. 167) inputs must appear for each complete-combustion
product species when the equivalence ratio option is used ( EQUI (p. 191)) for an
Inlet inlet stream or for the initial conditions of a closed system.
or
Parameters Optional/Reqd. Units Examples
Reactor
Property Inlet stream name Optional -- CPROD mixture1 CO2
(PSRs only)
If there is CPROD mixture1 H2O
no

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 167
Alphabetical Listing of Project Input Keywords

Keyword Definition
stream
name
than the
product
species
will be
used for
all
defined
inlet
streams.
Species name Required -- CPROD H2OCPROD
CO2
Keyword Usage Required keyword when EQUI (p. 191) option is used
for an inlet stream or for the initial conditions in a
reactor. The specified group of complete-combustion
product species must include all of the elements
contained in the fuel and oxidizer species. The products
must also be "saturated" species. See the ANSYS
Chemkin-Pro Tutorials Manual for more information.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
168 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • The CPROD (p. 167) keywords must be changed as a

set, not individually for a restart run.

• The CPROD (p. 167) keywords must be changed as a

set, not individually for continuation run.

CRLN1 Specify the intake-side connecting rod length.

Parameters Optional/Reqd. Units Examples
Reactor
Property Connecting rod Required cm CRLN1 9.2
length
Keyword Usage Optional keyword. Required for use with OPMV (p. 253)
or OPOC (p. 253).
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

CRLN2 Specify the exhaust-side connecting rod length.

Parameters Optional/Reqd. Units Examples
Reactor
Property Connecting rod Required cm CRLN2 8.67
length
Keyword Usage Optional keyword. Required for use with OPMV (p. 253)
or OPOC (p. 253).
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

CRRD1 Specify the intake-side crank radius.

Parameters Optional/Reqd. Units Examples
Reactor
Property Crank radius Required cm CRRD1 3.1
Keyword Usage Optional keyword. Required for use with OPMV (p. 253)
or OPOC (p. 253).
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 169
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

CRRD2 Specify the exhaust-side crank radius.

Parameters Optional/Reqd. Units Examples
Reactor
Property Crank radius Required cm CRRD2 2.5
Keyword Usage Optional keyword. Required fo use with OPMV (p. 253)
or OPOC (p. 253).
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

CSVOUT- Specify CSV output file name.

PUT_FI- Keyword Usage Optional keyword.
LE-
NAME Parameters Optional/Reqd. Units Examples
CSV Output File Optional. -- CSVOUTPUT_FILENAME
Output Name modelOutput.csv
It is to be
used
along
with
CSVOUTPUT_WRITE.
By
default,
the name
of the file
is Out-
put.csv.
Reactor Models • Closed Homogeneous Batch Reactor

• Honeycomb Reactor

• Internal Combustion Engine

CSVOUT- Write species mass-fraction to CSV output file.

PUT_KOUT Parameters Optional/Reqd. Units Examples
Output Species for Mass Optional -- CSVOUTPUT_KOUT CH4
Fraction
It is to be
used
along

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
170 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
with
CSVOUTPUT_WRITE.
Keyword Usage Optional keyword. By default, a constant pressure is
assumed.
Parameters Optional/Reqd. Units Examples
CSV Output File Optional. -- CSVOUTPUT_FILENAME
Name modelOutput.csv
It is to be
used
along
with
CSVOUTPUT_WRITE.
By
default,
the name
of the file
is Out-
put.csv.
Reactor Models • Closed Homogeneous Batch Reactor

• Honeycomb Reactor

• Internal Combustion Engine

• Plug Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Premixed Laminar Burner-stabilized Stagnation Flame

CSVOUT- Write output data to a CSV file.

PUT_WRITEKeyword Usage Optional keyword. By default, solution data is not written
to a CSV file. Note that only a limited data is written to CSV
Output
file.
Reactor Models • Closed Homogeneous Batch Reactor

• Honeycomb Reactor

• Internal Combustion Engine

• Plug Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 171
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Flame-speed Calculation

• Premixed Laminar Burner-stabilized Stagnation Flame

CTOL Criterion for determining when steady state is reached using a transient solver
for Partially Stirred Reactors. The required parameter sets the normalized slope
Reactor
of mean density change in time . The default number of time points
Property
used to determine the slope is 100; this value can be changed with the keyword
NCFIT.
Parameters Optional/Reqd. Units Examples
Normalized slope of Required -- CTOL 1.0E-3
mean density
Keyword Usage Optional keyword. By default, the program does not
check for the steady state.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

CTOL Criterion for determining when steady-state is reached by a transient solver for
CVD Reactors. The steady state is reached when the normalized absolute values
Solver of all time derivatives are less than CTOL (p. 172).
Parameters Optional/Reqd. Units Examples
Steady-state Required -- CTOL 1.0E-2
criterion
Keyword Usage Optional keyword. By default, the criterion is 1.0E-4.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

CURL Flag indicating that the modified Curl's model will be used to simulate the
molecular mixing within the computational particle.
Reactor
Keyword Usage Optional keyword. By default, a well mixed model is
Property
assumed.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

CURV Parameter that controls the degree of mesh adaptation based on the second
derivative, or curvature, in the solution. A reasonable value is usually between
Solver about 0.1 and 1.0, where no adaptation based on curvature is specified with 1.0.
Parameters Optional/Reqd. Units Examples
Normalized Required -- CURV 0.7
curvature
parameter

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
172 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Keyword Usage Optional keyword. By default, the curvature parameter
is set to 0.5.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can be changed for a restart run.

• Steady-state 1-D Solution Methods of the

Chemkin-Pro Theory Manual for more information.

CY- The cylinder head area to bore-area ratio.

BAR Parameters Optional/Reqd. Units Examples
Reactor Ratio of cylinder Required None CYBAR 1.2
Property head area to bore
area.
Keyword Usage Optional keyword. Default = 1.0.
Reactor Models • IC HCCI Engine

• Multi-zone HCCI Engine

• SI Engine Zonal Simulator

Notes • CYBAR should be > 1.0.

DASP Flag indicating the DASPK solver is used to integrate the transient equations.
Keyword Usage Optional keyword. By default, the DASPK solver will be
Solver
used.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

DEG0 The starting crank angle for the transient IC HCCI Engine model, in degrees.
Parameters Optional/Reqd. Units Examples
Reactor
Property Crank angle Required degrees DEG0 45
Keyword Usage Optional keyword. By default, this starting angle is 180
degrees.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 173
Alphabetical Listing of Project Input Keywords

Keyword Definition
DE- The ending crank angle for the IC engine simulation. Normally, this is the same
GE as the crank angle at Exhaust Valve Open (EVO).
Parameters Optional/Reqd. Units Examples
Output
Crankangle at end Required degree CAAC 120.5
of simulation
Keyword Usage Optional keyword.
Reactor Models • IC HCCI Engine

• Multi-zone HCCI Engine

• SI Engine Zonal Simulator

DELT The time interval for solution printing to the diagnostic text output file, for the
transient solver. Note that the number of time points written to the diagnostic
Solver output file is equal to the value given by TIME (p. 326) divided by DELT (p. 174).
Parameters Optional/Reqd. Units Examples
Time interval Required sec DELT 1.0E-4
Aurora Usage Optional keyword. By default, the value of the
maximum solver timestep ( STPT (p. 312)) is used.
Spin Usage Optional keyword. By default, this is a required keyword
for a transient calculation.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

• SI Engine Zonal Simulator

Notes • Backwards compatible with DT from previous

versions.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
174 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
DFAC Factor by which to divide the time step in the steady-state solver, Twopnt’s, time
stepping procedure when necessary, that is, when the current time step does
Solver not converge.
Parameters Optional/Reqd. Units Examples
Division factor Required -- DFAC 1.5
Keyword Usage Optional keyword. By default, the division factor is set
to 2.2.
Reactor Models • Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

DIA Shock-tube diameter, used for boundary layer corrections.

Parameters Optional/Reqd. Units Examples
Reactor
Property Tube diameter Required cm DIA 2.0
Keyword Usage Optional keyword. By default, the tube diameter is set
to 1.0.
Reactor Models • Normal Incident Shock

DIAM Tube diameter or hydraulic diameter, where the diameter is constant along the
channel. See also DPRO (p. 177), AREAF (p. 144), AFLO (p. 137) and user subroutine
Reactor GEOM.
Property
Parameters Optional/Reqd. Units Examples
Tube diameter Required cm DIAM 5.3
Keyword Usage Optional keyword. The user must specify DIAM (p. 175),
DPRO (p. 177), AREAF (p. 144), or AFLO (p. 137), unless
the GEOM user routine is to be used.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 175
Alphabetical Listing of Project Input Keywords

Keyword Definition
DI- Specify that the spray-Combustion Direct Injection Engine Model is used. The
EN Alphabetical Listing of Keywords [F-O] (p. 219) keyword must also be included in
the same input file.
Problem
Keyword Usage Required keyword.
Type
Reactor Models • Direct Injection Diesel Engine Simulator

DIN- Define the name of the injector.

ZL Parameters Optional/Reqd. Units Examples
Inlet Name of injector Required -- DINZL modelX
Property Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

DIST This keyword is valid with the XMLI (p. 363) option, when the XML Solution File
that is used for initialization or restart contains data as a function of axial distance
XMLI (e.g. from Shear-layer Flow or Plug Flow). In this case, select the values to use in
initialization or restart as those corresponding to the distance that is closest to
(greater than or equal to) the specified distance.
Parameters Optional/Reqd. Units Examples
Axial distance Required cm DIST 5.0
Keyword Usage Optional keyword. By default, uses the data from the
last axial distance found in the XML Solution File.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
176 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

DPRO Hydraulic diameter or tube diameter as a function of distance. See also

DIAM (p. 175), AREAF (p. 144), AFLO (p. 137), and user subroutine GEOM.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Profiles Distance from inlet Required cm DPRO 0.01.0
Hydraulic diameter Required cm DPRO 0.0 1.0
Keyword Usage Optional keyword. The user must enter DIAM (p. 175),
DPRO (p. 177), AREAF (p. 144), or AFLO (p. 137), unless
user subroutine GEOM is to be used.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

DT The time step size of the Monte Carlo simulation.

Parameters Optional/Reqd. Units Examples
Reactor
Property Time step Required sec DT 1.0E-4
Keyword Usage Required keyword.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

DT0 The initial time step size used by the transient solver.
Parameters Optional/Reqd. Units Examples
Solver
Initial time step size Required sec DT0 1.0E-4
Keyword Usage Optional keyword. By default, the initial time step size
is set to 1.0E-6.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• Rotating Disk CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 177
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Stagnation Flow CVD Reactor

Notes • Backwards compatible with H0 (p. 213) keyword.

DTDEG The maximum time step in terms of crank angle that may be taken by the DASPK
solver for the transient IC HCCI Engine model, in degrees. If DTDEG (p. 178) is
Solver specified, then it will overwrite the time step value specified by STPT (p. 312).
Parameters Optional/Reqd. Units Examples
Time step Required degrees DTDEG 30
Keyword Usage Optional keyword. By default, this time step is value
of STPT (p. 312).
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

Notes • See also: STPT (p. 312) keyword.

DTIGN Temperature threshold used to determine when ignition has occurred and allow
printing of ignition delay times. The ignition temperature will be the initial
Output temperature plus this value. Only applicable when you are solving the energy
equation with the transient solver.
Parameters Optional/Reqd. Units Examples
Ignition Required K DTIGN 200
temperature delta
Keyword Usage Optional keyword. See also TLIM (p. 329) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

DTMN Minimum time step tolerated in the steady-state solver, Twopnt ’s time stepping
algorithm before flagging an error condition.
Solver
Parameters Optional/Reqd. Units Examples
Minimum time step Required sec DTMN 1.E-9

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
178 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Keyword Usage Optional keyword. By default, the minimum time step
is 1.E-10.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

DTMX Maximum time step allowed in Twopnt ’s time-stepping algorithm. When this
value is reached, the time step size will no longer be increased and time stepping
(steady-state)
will continue with a fixed time step.
Solver
Parameters Optional/Reqd. Units Examples
Maximum time step Required sec DTMX 1.E-3
Keyword Usage Optional keyword. By default, the maximum time step
is 1.E-2.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

DTMX Maximum time step used internally by the solver in transient calculations.
DTMX (p. 179) determines the largest time-step the transient solver can take at

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 179
Alphabetical Listing of Project Input Keywords

Keyword Definition
(transient) one time and thereby controls the resolution for interpolation of specified
Solver time-profiles.
Parameters Optional/Reqd. Units Examples
Maximum time step Required sec DTMX 1.E-3
Keyword Usage Optional keyword. By default, the maximum time step
is 1.E-4.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

DTSV Controls the time interval for data to be written to the XML Solution File (e.g.,
XMLdata.zip). Note that the number of time points written to the XML Solution
Output File is equal to the value given by TIME (p. 326) divided by DTSV (p. 180).
or
Parameters Optional/Reqd. Units Examples
Solver
Time interval for Required sec DTSV 1.0E-5
solution saving
Keyword Usage Optional keyword. By default, the value of the
STPT (p. 312) keyword is used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• SI Engine Zonal Simulator

DX Distance interval for printing the solution to the diagnostic output file.
Parameters Optional/Reqd. Units Examples
Output
or Distance interval Required cm DX 0.25.
Solver Keyword Usage Optional keyword. By default, the distance interval is
the value of the DXMX (p. 181) is used, or XEND (p. 361)
divided by 100 if DXMX (p. 181) is not available.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
180 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Plasma Plug Flow Reactor

• Plug Flow Reactor

DXMX The maximum distance step that can be used internally by the transient solver.
DXMX (p. 181) determines the largest step that the solver can take at one time
Solver and thereby controls the resolution for interpolation of specified spatial-profiles.
See also DX (p. 180) and DXSV (p. 181).
Parameters Optional/Reqd. Units Examples
Distance interval Required cm DXMX 0.1
Keyword Usage Optional keyword. By default, If either DX (p. 180) or
DXSV (p. 181) are specified, then DXMX (p. 181) is set to
the smallest of these values. If neither DX (p. 180) nor
DXSV (p. 181) are specified, then DXMX (p. 181) is set to
the value of XEND (p. 361) divided by 100.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

DXSV Controls the distance interval for data to be written to the XML Solution File (for
example, XMLdata.zip). The number of points written to the XML Solution File is
Solver equal to the value given by XEND (p. 361) divided by DXSV (p. 181).
Parameters Optional/Reqd. Units Examples
Distance interval Required cm DXSV 0.1
Keyword Usage Optional keyword. By default, the value of
DXMX (p. 181) is used.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

EGRR Specifies the EGR rate for an inlet stream or for the initial conditions in a closed
reactor.
Reactor
Parameters Optional/Reqd. Units Examples
or
Inlet EGR ratio Optional None EGRR 0.2
Property

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 181
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. EGR rate can be used in any reactor
model as a feature on input or initial composition
panels. EGR specification can be activated when
Equivalence ratio option is used to specify inlet or
initial composition. Leaving the EGR Rate box empty
will use no EGR, but use diluants if specified on the
Added Species tab. When EGR Rate is specified, the
composition on the Added Species tab is used as the
EGR composition. The sum of all the fractions on the
Added Species tab should be 1.0 when EGR Rate is
specified. If the sum is less than 1, Chemkin will
automatically normalize the EGR composition.
Reactor Models • Closed Homogeneous Batch Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

ELSH Specified energy loss to ions in the sheath for each ion lost at a specified material.
The energy that the ions gain in the sheath is typically assumed to be the sheath
Reactor voltage, which can be described as a multiplier of . The value given here is
Property the value of the multiplier. For example, "ELSH material1 5.0" would result in an
ion energy gain of as it crossed the sheath near the material material1. This
energy gain for the ions results in a reduced effective power deposition to the
electrons, as described in Plasma Systems of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Material name Optional -- ELSH material15.0 1

If there is
no
material
name
then the
multiplier
applies to
all
materials.
Multiplier value Required -- ELSH 5.0
Reactor number Optional -- ELSH material1 5.0 1
(PSR clusters only)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
182 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the multiplier is set to
0.0, when no ELSH (p. 182) keyword is included.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

EMIS The emissivity of the disk. This value is used only if the disk temperature is being
calculated from an energy balance by including keyword RADB (p. 283) . See
Reactor Equation 14.18 of the Chemkin-Pro Theory Manual .
Property
Parameters Optional/Reqd. Units Examples
Emissivity Required -- EMIS 0.9
Keyword Usage Optional keyword. By default, the emissivity is 0.85.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

EM- This keyword provides the value of the model parameter C part for computing
PAR the overall emissivity of the named particle cloud as given in Equation 12.21 in
the Chemkin-Pro Theory Manual .
Reactor
Property Parameters Optional/Reqd. Units Examples
Material name Required -- EMPAR soot 700
Model coefficient Required m-1K-1 EMPAR soot 700
Keyword Usage Optional keyword. The default value is 700 (m-1K-1).
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Burner-stabilized Pre-mixed Flame

• Premixed Laminar Flame-speed Calculation

EMSG Approximation of the temperature-dependent emissivity of the gas-mixture, used

to calculate a radiation-loss term in the gas energy equation. The radiation is

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 183
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor calculated between the gas and the disk (using the gas temperature) and between
Property the gas and the inlet (using the inlet temperature). The EMSG (p. 183) keyword
Profiles provides temperature, emissivity pairs for the gas mixture.
Parameters Optional/Reqd. Units Examples
Temperature Required K EMSG 20000.03
Emissivity Required -- EMSG 2000 0.03
Keyword Usage Optional keyword. By default, no gas radiation loss is
included in the energy equation.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

END This keyword signifies the end of the input data for a given reactor description.
It must appear after each set of data when continuation jobs are indicated using
Reactor the CNTN (p. 164) keyword.
Property
Keyword Usage Required keyword.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
184 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

EN- Since the physical time required to reach steady-state normally increases with
D- decreasing values of SSDR, the integration time is increased by the factor
TIMEMAX SSDR_nominal/currentSSDR for SSDR values smaller than the nominal. The
maximum value for the end-time is limited to the value specified by this control.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Maximum value of Optional s ENDTIMEMAX 1.0E+05
end time
Keyword Usage Optional keyword. The default value for the Diffusion
Flamelet Generator is 1.0E+05
Reactor Models • Diffusion Flamelet Generator

ENGE Solve the electron energy equation. The user must still specify a temperature
(see ETMP (p. 193)), which provides the initial guess or initial value for the electron
Reactor temperature.
Property
Parameters Optional/Reqd. Units Examples
Reactor number Optional -- ENGE 2
(PSR clusters only)
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the electron energy
equation is not solved.
Reactor Models • Closed Plasma Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 185
Alphabetical Listing of Project Input Keywords

Keyword Definition
Notes • ENGE (p. 185) must be specified when electrons are
present for all PSRs.

ENGY Specifies the starting internal energy for the initial mixture.
Parameters Optional/Reqd. Units Examples
Reactor
Property Energy Required erg/g ENGY 1.5E9
Keyword Usage Optional keyword. The user must specify two state
variables and the composition to define the initial
mixture.
Reactor Models • Chemical and Phase Equilibrium Calculations

EN- Solve the energy equation to determine the gas temperature.

RG Parameters Optional/Reqd. Units Examples
Problem Reactor number Optional -- ENRG 2
Type (PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. Either TGIV (p. 322) or ENRG (p. 186)
must be specified in most cases. For closed
homogeneous systems, ICEN (p. 219), CONP (p. 166),
CONV (p. 167), or COTV (p. 167) can be specified instead.
For Premixed Flamespeed Calculations, ENRG (p. 186)
is required.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
186 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
• Plug Flow Reactor

• Premixed Laminar Flame-speed Calculation

• Premixed Laminar Burner-stabilized Flame

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • The user must still specify an initial or initial estimate

of the gas temperature or temperature profile. See
also: TEMP (p. 319) or TPRO (p. 330) keyword.

• For steady-state reactor models, this initial

temperature is used in solving the intermediate
fixed-temperature problem and is an initial guess
for the solution of the full problem including the
energy equation.

• Inclusion of the keywords CONP (p. 166),

CONV (p. 167), or ICEN (p. 219), will also indicate that
the energy equation should be solved.for closed
homogeneous systems.

ENTH Specifies the starting enthalpy for the initial mixture.

Parameters Optional/Reqd. Units Examples
Reactor
Property Enthalpy Required erg/g ENTH 1.5E9
Keyword Usage Optional keyword. The user must specify two state
variables and the composition to define the initial
mixture.
Reactor Models • Chemical and Phase Equilibrium Calculations

ENTH_DELTA_IN
Specifies the percentage with respect to the specified inlet enthalpy and is used
to compute a new inlet temperature. For example, if the condition specified on
Reactor the Inlet panel input is {T, Y_CH4} ={300, 1.0} and the input value for the enthalpy
Property delta is -2%, then (a) the new enthalpy is Hnew = 0.98*H(T=300, Y_CH4=1), and
(b) the new inlet temperature is Tnew = T(Hnew, Y_CH4). The typical intended
usage is to facilitate flamelet generation at different enthalpy levels. Note that
when there is more than one inlet (as in the opposed-flow-based reactor models),
the enthalpy change is applied to all inlets the same and, depending on the
specified composition, each inlet will have a corresponding temperature.
Parameters Optional/Reqd. Units Examples
Percentage Required -- ENTH_DELTA_IN 5.0
Keyword Usage Optional keyword.
Reactor Models • Diffusion Flamelet Generator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 187
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Extinction of Diffusion or Premixed Opposed-flow
Flame

• Opposed-flow

• Premixed-Burner-Stabilized_Stagnation Flame

EN- Specifies the starting entropy for the initial mixture.

TR Parameters Optional/Reqd. Units Examples
Reactor Entropy Required erg/(g ENTR 7.0E7
Property ⋅ K)
Keyword Usage Optional keyword. The user must specify two state
variables and the composition to define the initial
mixture.
Reactor Models • Chemical and Phase Equilibrium Calculations

EPSG Threshold value for the first-order sensitivity coefficients for the growth rates of
all bulk phases with respect to the rate constants. Coefficients below this value
Output are neither printed to the diagnostic output file nor saved in the XML Solution
File.
Parameters Optional/Reqd. Units Examples
Threshold value Required -- EPSG .01
Keyword Usage Optional keyword. By default, the threshold value for
bulk phases is set to 0.001.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

Notes • This keyword can be added but not removed from

a continuation run.

EPSR Threshold value for the rate-of-production coefficients. Coefficients below this
value are neither printed to the diagnostic output file nor saved in the XML
Output Solution File.
Parameters Optional/Reqd. Units Examples
Threshold value Required -- EPSR .02

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
188 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Keyword Usage Optional keyword. By default, the threshold value for
rate-of-production coefficients is set to 0.01.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • This keyword can be added but not removed from

a continuation run.

EPSS Threshold value for the first-order sensitivity coefficients for the species with
respect to the rate constants. Coefficients below this value are neither printed
Output to the diagnostic output file nor saved in the XML Solution File.
Parameters Optional/Reqd. Units Examples
Threshold value Required -- EPSS .01
Keyword Usage Optional keyword. By default, the threshold value for
species is set to 0.001.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 189
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • This keyword can be added but not removed from

a continuation run.

EPST Threshold value for the first-order sensitivity coefficients for the gas temperature
with respect to the rate constants. Coefficients below this value are neither printed
Output to the diagnostic output file nor saved in the XML Solution File.
Parameters Optional/Reqd. Units Examples
Threshold value Required -- EPST .01
Keyword Usage Optional keyword. By default, the threshold value for
gas temperature is set to 0.001.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • This keyword can be added but not removed from

a continuation run.

EQRX Specifies that the products from the premixed flame will be estimated by
equilibrium calculation with constant enthalpy and pressure in the 2-zone SI
Solver Engine simulation. By default, equilibrium calculation is used to obtain gas product
composition from the premixed flame.
Parameters Optional/Reqd. Units Examples
-- Optional -- EQRX
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
190 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
EQUI Flag indicating that equilibrium composition will be calculated. The chemical
state of the statistical event particles will be determined by the corresponding
Reactor equilibrium states instead of by time integration of the chemical source terms.
Property
Keyword Usage Optional keyword. By default, chemistry is neglected
and a mixing-only calculation is performed. See also
CHEM (p. 160).
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• SI Engine Zonal Simulator

EQUI Specifies the air/fuel equivalence ratio for an inlet stream or for the initial
conditions in a closed reactor.
Reactor
Parameters Optional/Reqd. Units Examples
or
Inlet Inlet stream name Optional -- EQUI mixture1 1.1
Property (for open systems
only) If there is
no
stream
name
than the
air/fuel
equivalence
ratio
applies to
the
default or
all
defined
streams.
Air / fuel Required -- EQUI 1.1
equivalence ratio
Keyword Usage Optional keyword. Either REAC (p. 284) or EQUI (p. 191)
keywords are required for each inlet stream or to
specify the initial conditions of a closed reactor. When
EQUI (p. 191) is included, FUEL (p. 204) / OXID (p. 253) /
CPROD (p. 167) keywords must also be supplied.
Reactor Models • Closed Homogeneous Batch Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 191
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Plug Flow Reactor

ETCH Inclusion of this keyword indicates that a given bulk phase is expected to be
etched instead of grown or deposited. This option changes the form of the
Reactor equations to be solved for the bulk phase composition, as described in Bulk
Property Species Equations During Etch of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Bulk phases Optional -- ETCH BULK1

Required
if there is
more
than one
bulk
phase
Reactor number Optional -- ETCH BULK1 2
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the names of the
unnamed Surface Kinetics bulk phases is: BULK1, BULK2,
etc.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
192 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
Notes • When the keyword ETCH (p. 192) is supplied for a
bulk phase, it is required that bulk activities (see
BULK (p. 157)) are also included for each bulk-phase
species in that phase that is etched.

ET- The electron temperature in the reactor. This value is used as the initial estimate
MP of the electron temperature for steady-state iteration (when ENGE (p. 185) is
included), or as the initial electron temperature value for transient simulations.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Electron Required K ETMP 33000.
temperature
Reactor number Optional -- ETMP 33000. 1
(PSR clusters only)
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the electron temperature
is the same as the gas temperature.
Reactor Models • Closed Plasma Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

EXT_GET- Compute extinguishing flamelets.

FLAME- Parameters Optional/Reqd. Units Examples
LETS
-- Required -- EXT_GETFLAMELETS
Reactor when
Property computing
the
extinguishing
flamelets
Keyword Usage Optional.
Reactor Models • Diffusion Flamelet Generator

EX- Indicates extinction problem type.

TINC- Keyword Usage Required keyword.
TION

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 193
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Property Flame

EXT_MAXT-The fraction multiplying the current T maximum that is used to constrain the
FRAC flame toward extinction. The extinction simulator finds the location at which T
= maximum temperature fraction * (Current maximum temperature — Inlet
Reactor temperature). Temperature at this location is successively decreased by the
Property user-specified temperature step size until it reaches T = minimum temperature
fraction * (Current maximum temperature — Inlet temperature). A new location
is then selected using the maximum temperature fraction. This process is repeated
until the desired number of steps is reached or until the flame is effectively
extinguished.
Parameters Optional/Reqd. Units Examples
Maximum Required -- EXT_MAXTFRAC 0.8
Temperature
Fraction
Keyword Usage Required. The default value is 10.8.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

Notes • Also see keyword EXT_MINTFRAC (p. 195) .

EXT_METH-Specifies the type of control technique to be used in extinction simulation.

OD Parameters Optional/Reqd. Units Examples
Reactor BOOLEAN Required -- EXT_METHOD 0
Property Keyword Usage Optional. By default, the value is 0 which indicates
1-point control. The other possible choice is 1 which
indicates 2-point control.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

EXT_MINT- If the maximum temperature in any solution obtained in the extinction simulation
FLAME is below this value, the extinction simulator will stop assuming that there is no
flame.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Minimum Flame Required K EXT_MINTFLAME 1500
Temperature
Keyword Usage Optional. The default value is 11500.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

Notes • This option is useful to avoid computing solutions

beyond extinction point.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
194 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [A-E]

Keyword Definition
EXT_MINT- The fraction multiplying the current T maximum that is used to constrain the
FRAC flame toward extinction. The extinction simulator finds the location at which T
= maximum temperature fraction * (Current maximum temperature — Inlet
Reactor temperature). Temperature at this location is successively decreased by the
Property user-specified temperature step size until it reaches T = minimum temperature
fraction * (Current maximum temperature — Inlet temperature). A new location
is then selected using the maximum temperature fraction. This process is repeated
until the desired number of steps is reached or until the flame is effectively
extinguished
Parameters Optional/Reqd. Units Examples
Minimum Required -- EXT_MINTFRAC 0.2
Temperature
Fraction
Keyword Usage Required. The default value is 10.2.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

Notes • Also see keyword EXT_MAXTFRAC (p. 194) .

EXT_NIG- Number of (internal) integration steps after which a flamelet file is written when
STEPS computing extinguishing flamelets.
Parameters Optional/Reqd. Units Examples
Reactor
Property Number of Required -- EXT_NIGSTEPS 50
integration steps when
computing
the
extinguishing
flamelets
Keyword Usage Optional. The default value is 50.
Reactor Models • Diffusion Flamelet Generator

EXT_SA- Frequency of saving solution in extinction simulation.

VEINT Parameters Optional/Reqd. Units Examples
Reactor Saving frequency Required -- EXT_SAVEINT 10
Property Keyword Usage Optional. The default value is 10.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

Notes • Since extinction problems are numerically intensive,

it may be prudent to save solutions frequently. The
input value of this keyword indicates the number of
solutions are found before an opposed-flow solution
is saved in the process of marching towards the
extinction point. (A new extinction simulation can
be started by using the restart facility.).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 195
Alphabetical Listing of Project Input Keywords

Keyword Definition
EXT_STEPS Number of times opposed flow solution is computed in search of the extinction
point.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Solution steps Required -- EXT_STEPS 100
Keyword Usage Optional. The default value is 100.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

EXT_TSTEP Temperature step by which temperature at control point is decreased in extinction

simulator.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Temperature step Required K EXT_TSTEP 5
Keyword Usage Optional. Default value is 5.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

EXT_VFCNTRL
Specifies how to constrain nozzle velocities in extinction simulation.
Parameters Optional/Reqd. Units Examples
Reactor
Property BOOLEAN Required -- EXT_VFCNTRL 1
Keyword Usage Required. The default value is 1 which indicates that
momentum of the two jets should be balanced. This
creates the stagnation plane in the middle. The other
option is 0 which indicates that the magnitude of
velocity from both nozzles is the same.
Reactor Models • Extinction of Diffusion or Premixed Opposed-flow
Flame

Notes • This option can only be used for 1-point control. For
a 2-point control, it is ignored if specified.

10.2. Alphabetical Listing of Keywords [F-O]

Table 10.2: Alphabetical Listing of Keywords [F-O]

Keyword Definition
FAZE Specifies a fixed-phase constraint on the equilibrium calculation. Species that are
initially in the gas phase will remain in the gas phase and species that are
Reactor originally in a condensed phase (that is, bulk species) will remain in that
Property condensed phase. If there is only one phase in the chemistry set, the phase
constraint has no effect.
Keyword Usage Optional keyword. By default, phase equilibrium as
well as composition equilibrium is determined.
Reactor Models • Chemical and Phase Equilibrium Calculations

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
196 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
FGM_EX- Write a Flamelet Generated Manifold file.
PORT Parameters Optional/Reqd. Units Examples
Reactor -- Required -- FGM_EXPORT
Property when
writing
an FGM
file
Keyword Usage Optional.
Reactor Models • Diffusion Flamelet Generator

FICA0 The start of injection crank angle of the injection.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injection name Required -- FICA0 main -21.5
Crank angle Required degree FICA0 main -21.5
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FIDUR Duration of injection in number of crank angles of the injection.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injection name Required -- FIDUR main 7.5
Number of crank Required degree FIDUR main 7.5
angle
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FIL- Initial liquid fuel component mass fraction of the injection

FY Parameters Optional/Reqd. Units Examples
Inlet Injection name Required -- FILFY main decalin 0.5
Property Liquid component Required -- FILFY main decalin 0.5
name
Mass fraction Required -- FILFY main decalin 0.5
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FI- Total liquid mass of the injection.

MAS Parameters Optional/Reqd. Units Examples
Inlet Injection name Required -- FIMAS main 0.055
Property Total injection mass Required g FIMAS main 0.055
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 197
Alphabetical Listing of Project Input Keywords

Keyword Definition
FIN- A piecewise-linear continuous profile can be used to describe a non-uniform injection
JP rate profile. The piecewise profile should be given by a series of data points of
normalized crank angle and injection rate pair. The normalized crank angle (CA) data
Inlet must be arranged in ascending order from 0.0 to 1.0. The injection rate data are in
Property arbitrary units and the direct injection (DI) engine model will rescale the injection rate
data to match the total injection mass. By default, a uniform injection rate profile
based on the total injection mass and the duration of injection is assumed.
Parameters Optional/Reqd. Units Examples
Injection name Required -- FINJP injection1 0.5
0.75
Crank angle Required -- FINJP injection1 0.5
0.75
Injection rate Required -- FINJP injection1 0.5
0.75
Keyword Usage Optional keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FIN- Number of divisions (rings) in the radial direction to be applied to the injection.
RD The injection/spray is divided into parcels. The total number of parcels is
determined by multiplying the number of divisions in the radial direction by the
Inlet number of divisions in the time/injection direction.
Property
Parameters Optional/Reqd. Units Examples
Injection name Required -- FINRD main 10
Number of divisions Required -- FINRD main 10
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FINTL Number of divisions in the time/injection direction to be applied to the injection.

The injection/spray is divided into parcels. The total number of parcels is
Inlet determined by multiplying the number of divisions in the radial direction by the
Property number of divisions in the time/injection direction.
Parameters Optional/Reqd. Units Examples
Injection name Required -- FINTL main 10
Number of divisions Required -- FINTL main 10
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

FIT- Initial liquid temperature of the injection.

MP Parameters Optional/Reqd. Units Examples
Inlet Injection name Required -- FITMP main 345.5
Property Liquid temperature Required K FITMP main 345.5
Keyword Usage Required keyword.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
198 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Reactor Models • Direct Injection Diesel Engine Simulator

FIXT Specifies a fixed-temperature boundary condition on the upper wall (only used
for non-symmetric cartesian coordinates).
Reactor
Parameters Optional/Reqd. Units Examples
Property
Temperature Optional, K FIXT 400
if a
temperature
is not
specified,
the value
of the
inlet gas
temperature
will be
used
(TINL (p. 327))
Keyword Usage Optional keyword. By default, a zero temperature
gradient is enforced if FIXT is omitted (adiabatic upper
wall)
Reactor Models • Planar Shear Flow Reactor

FLAM Position and fixed-temperature value for calculating strained, lifted flames. In this
case, the inlet gas velocity is calculated (rather than fixed) based on a fixed
Reactor location of the flame front. The flame front location is specified by giving a
Property location and value of a temperature (above the inlet temperature value) to fix at
this position.
Parameters Optional/Reqd. Units Examples
Flame position Required cm FLAM 0.5700.
Temperature Required K FLAM 0.5 700.
Keyword Usage Optional keyword. By default, no temperature is fixed
in the calculation.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

FLINJ Assign an injection to an injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injection name Required -- FLINJ modelX pilot1
Injector name Required -- FLINJ

modelX pilot1
Keyword Usage Reqired keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 199
Alphabetical Listing of Project Input Keywords

Keyword Definition
FLRT The mass flow rate into the reactor for an optionally specified inlet stream. For
Premixed Laminar Flame calculations, this is mass flux at the inlet (mass flow rate
Inlet per area) and there is no option for inlet stream name.
Property
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional -- FLRT secondary_air
(Not valid for 0.13
Premixed Laminar If there is
Flames) no
stream
name
then the
mass
flow rate
applies to
the
default or
to all
defined
streams.
Mass flow rate or Required g/sec FLRT secondary_air
Mass flux (for 0.13
Premixed Laminar g/(cm2
Flames) ⋅ sec) FLRT 0.04
Keyword Usage PFRs and Monolith Reactors: Flow specification via
one of VEL (p. 350), VDOT (p. 349), VDOTPRO (p. 349)
SCCM (p. 295) SCCMPRO (p. 296) FLRT (p. 200), or
FPRO (p. 202) is required. PSRs and PaSRs: Optional
keyword. If none of TAU (p. 317),
FLRT (p. 200)/FPRO (p. 202),
SCCM (p. 295)/SCCMPRO (p. 296) are specified or are
nonzero, then a closed-system is assumed.
FLRT (p. 200)/FPRO (p. 202) or
SCCM (p. 295)/SCCMPRO (p. 296) is required for each
INLET (p. 224) stream defined. Premixed Laminar Flames:
Required keyword. Stagnation Flow CVD Reactors:
FLRT (p. 200) / FPRO (p. 202) or SCCM (p. 295) /
SCCMPRO (p. 296) or UINL (p. 343) is required for each
inlet stream defined. Rotating Disk CVD Reactors:
Optional keyword.
Reactor Models • Honeycomb Monolith Reactor

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PFR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
200 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

FLTB_FGM Specifies the name of the Flamelet Generation Manifold (FGM) file.
Parameters Optional/Reqd. Units Examples
Reactor
Property FGM file name Required -- FLTB_FGM Diffu-
when sion_FGM.fla
writing
an FGM
file
Keyword Usage Optional.
Reactor Models • Diffusion Flamelet Generator

FLT_NPOINTS
Species number of grid points in the progress-variable space.
Parameters Optional/Reqd. Units Examples
Reactor
Property Number of progress Required -- FLT_NPOINTS 50
variable points when
writing
FGM file
Keyword Usage Optional. The default value is 50.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

FLT_PVSPECSpecies name and its mass-fraction weighting factor to be used in the calculation
of the rate-of-progress variable when generating flamelet tables (for premixed
Reactor flames).
Property
Parameters Optional/Reqd. Units Examples
Species name Required -- FLT_PVSPEC CO21.2
Mass-fraction Required -- FLT_PVSPEC CO2 1.2
weighting factor
Keyword Usage Required keyword when generating flamelet table.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

FLTB Export one-dimensional flamelet tables in the standard flamelet format to the
specified file. The file will be created in the working directory.
Output

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 201
Alphabetical Listing of Project Input Keywords

Keyword Definition
Parameters Optional/Reqd. Units Examples
Flamelet table Required -- FLTB flamelet.txt
filename
Keyword Usage Optional keyword. By default, no flamelet table is
exported. The name of the flamelet table file generated
is FileName_1.FileExt (where FileName is the
user-provided name; FileName= flamelet and
FileExt=txt in the example given here.) When
continuations are used, the filename is appended with
"_n" where n is the continuation number+1 . For
extinction studies, the flamelet files are generated
based on input "Step Interval for Saving (EXT_SAVEINT)".
Thus, " _n" in the flamelet filename generated in the
extinction study indicates the (total steps/EXT_SAVEINT).
Reactor Models • - Opposed-flow Flame Simulator

FLUX This keyword indicates that a flux balance will determine the mass fractions of
the species at the inlet (rather than a fixed composition). If FLUX (p. 202) is
Reactor specified, the REAC (p. 284) keywords are used to determine the convective mass
Property flux in, which is balanced against diffusive fluxes to dynamically determine the
inlet gas composition. See Equation 14.21 of the Chemkin-Pro Theory Manual .
Keyword Usage Optional keyword. By default, a flux balance is solved
at the inlet. See also COMP (p. 166).
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

FLXB Use extrapolation to obtain species mass fractions at the outflow (or hot)
boundary. By default, PREMIX assumes all species have zero mass fraction
Reactor gradients at the outflow boundary. However, for pollutant species such as NO,
Property their concentrations are still growing in the post flame region so that their mass
fraction profiles have positive gradients at the outflow boundary. The extrapolation
boundary condition provides a proper outflow treatment when mass fraction
gradients are not zero at the outflow boundary.
Keyword Usage Optional keyword. By default, zero mass fraction
gradient is used as outflow boundary condition
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

FPRO Used to specify a transient profile or function of mass flow rate vs. time for an
inlet stream. The profile specified will be interpolated linearly from the
Inlet FPRO (p. 202) points provided.
Property
Parameters Optional/Reqd. Units Examples
Profiles
Inlet stream name Optional -- FPRO purge 0.19 29.0

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
202 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
If there is
no
stream
name
then the
reactant
and mole
fraction
apply to
all
streams.
Time Required sec FPRO 0.1929.0
(cm
for
flow
reactors)
Flow rate Required g/sec FPRO 0.19 29.0
Keyword Usage PFRs and Monolith Reactors: Flow specification via
one of VEL (p. 350), VDOT (p. 349), VDOTPRO (p. 349)
SCCM (p. 295) SCCMPRO (p. 296) FLRT (p. 200), or
FPRO (p. 202) is required. PSRs and PaSRs: Optional
keyword. If none of TAU (p. 317), FLRT (p. 200) /
FPRO (p. 202), SCCM (p. 295) / SCCMPRO (p. 296) are
specified or are nonzero, then a closed-system is
assumed. FLRT (p. 200) / FPRO (p. 202) or SCCM (p. 295)
/ SCCMPRO (p. 296) is required for each INLET (p. 224)
stream defined. Premixed Laminar Flames: Required
keyword. Stagnation Flow CVD Reactors: FLRT (p. 200)
/ FPRO (p. 202) or SCCM (p. 295) / SCCMPRO (p. 296) or
UINL (p. 343) is required for each inlet stream defined.
Rotating Disk CVD Reactors: Optional keyword.
Reactor Models • Honeycomb Monolith Reactor.

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PFR

• Plasma PSR

• Plug Flow Reactor (PFR)

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

FREE Specifies that the equilibrium species composition will be calculated. See also
FROZ (p. 204).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 203
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Keyword Usage Optional keyword. By default, the composition will be
Property calculated.
Reactor Models • Chemical and Phase Equilibrium Calculations

FREE Specifies the problem type, which will be to solve for a freely propagating flame
to determine flame speed.
Reactor
Keyword Usage Required keyword.
Property
Reactor Models • Premixed Laminar Flame-speed Calculation

Notes • The problem-type can be changed for a restart run.

See also BURN (p. 158).

FROZ Specifies that species composition will be frozen or fixed during the equilibrium
calculation. See also FREE (p. 203).
Reactor
Keyword Usage Optional keyword. By default, the composition will be
Property
calculated.
Reactor Models • Chemical and Phase Equilibrium Calculations

FUEL Defines the fuel mole fraction composition for an inlet stream in an open system
or for the initial conditions in a closed system, when an equivalence ratio is
Inlet specified ( EQUI (p. 191)). It must be followed by a species name and then the
or mole fraction. One of these FUEL (p. 204) inputs must appear for each fuel species,
Reactor which are used to determine the inlet composition based on an equivalence-ratio
Property calculation. Any given species can participate simultaneously as a fuel, oxidizer,
or product. The sum of all the fuel mole fractions should equal one. If it does
not, a warning message will be printed and the mole fractions will be normalized
so the sum does equal one.
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional -- FUEL mixture1 C2H2
(PSRs only) 0.5
If there is
no
stream
name
than the
fuel mole
fraction
compassion
applies to
the
default or
all
defined
streams.
Species name Required -- FUEL C2H20.5

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
204 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Fuel fraction Required mole FUEL C2H2 0.5
fractions
Keyword Usage Required keyword when EQUI (p. 191) option is used
for an inlet stream or for the initial conditions in a
reactor.
Reactor Models • Closed Homogeneous Batch Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • The mole fractions are of the fuel itself, not for the
entire composition.

• The FUEL (p. 204) keywords must be changed as a

set, not individually for a restart run.

• The FUEL (p. 204) keywords must be changed as a

set, not individually for continuation run.

FVCP Specify the piecewise linear profile of the friction velocity coefficient when the
wall-function heat transfer correlation is used to compute wall heat loss rate. Note
Reactor that Chemkin-Pro requires the friction velocity to be given in cm/sec. Although the
Property friction velocity coefficient f should be dimensionless, users should scale its value to
convert the units of the friction velocity to cm/sec. For more information about this
heat transfer correlation, see the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Crank angle Required degree FVCP -120.2 10.0
Friction velocity Required -- FVCP -120.2 10.0
coefficient
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

GASW Estimated gas-phase mole fractions at the wall boundaries, which may be helpful
to aid in convergence. The sum of all the GASW (p. 205) values should equal one.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 205
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor However, if they do not, a cautionary message will be printed and the mole
Property fractions will be normalized so the sum does equal one. The actual gas mole
fractions at each wall at the initial condition of the boundary-layer calculation
will be calculated via the Twopnt procedure (unless the NOTP (p. 246) keyword
appears).
Parameters Optional/Reqd. Units Examples
Gas species name Required -- GASW SIH21.0E-4
Mole fraction of gas Required mole GASW SIH2 1.0E-4
species fractions
Keyword Usage Optional keyword. By default, values given by the
REAC (p. 284) keyword will be used.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

GDOT This keyword may be used to specify explicitly the net surface production rates
of gas-phase species at the substrate, instead of using Surface Kinetics. In order
Reactor to use this option, the Surface Kinetics input file must be empty, which means
Property that the number of surface reactions, surface site species and bulk species must
all be zero in the Surface Kinetics input file.
Parameters Optional/Reqd. Units Examples
Species name Required -- GDOT H -1.3E-7
Net surface Required mole/cm2sec GDOT H -1.3E-7
production rate
Keyword Usage Optional keyword. By default, the net surface
production rate is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

GEN Controls the printing of general information about the chemistry set. It also
controls the printing of summary tables about the reaction thermodynamics. The
Output ALL (p. 143) option produces all of the general information tables. NONE (p. 246)
will suppress this output. If only GEN (p. 206) is given on the input line, ALL (p. 143)
is assumed (the default). The GEN (p. 206) information is printed by default unless
explicitly turned off.
Parameters Optional/Reqd. Units Examples
ALL option Optional -- GEN ALL
NONE option Optional -- GEN NONE
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
206 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
GFAC This keyword specifies that the rates of all gas-phase reactions will be multiplied
(scaled) by the factor GFAC (p. 207). This option is sometimes useful if convergence
Reactor difficulties are encountered due to unusually large reaction rates. Using
Property GFAC (p. 207), the problem can first be first solved with artificially reduced reaction
rates, which then can be increased in subsequent continuations or restarts until
GFAC (p. 207) is one. In addition, setting GFAC (p. 207) and SFAC (p. 302) to zero
for a perfectly stirred reactor simulation, enables the Non-reactive Gas Mixer
Reactor Model.
Parameters Optional/Reqd. Units Examples
Multiplier value Required -- GFAC 2.0
Reactor number Optional -- GFAC 2.0 1
(PSR clusters only)
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage General: Optional keyword. By default, the multiplier
value is set to 1.0.

Non-reactive Mixer: Required keyword, must be

set to 0.0 to enable this Reactor Model.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 207
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

GMHTC The reactor wall temperature will be obtained by solving energy conservation
equation for the reactor wall. It uses the heat transfer coefficient between the
Reactor inner wall surface and the gas mixture inside the reactor specified by GMHTC.
Property The initial wall temperature is the surface temperature. When this option is used,
all the external heat fluxes, that is, heat loss to the environment and heat
exchange between the reactors in a network, are applied to the wall energy
equation instead of the gas phase energy equation. The heat generated by the
surface reactions will also be included in the wall energy equation.
Parameters Optional/Reqd. Units Examples
Material name Option- -- GMHTC material10.1
al.

If no
material
is
specified,
the same
value will
be used
for all
materials.
Heat transfer Required cal/(cm2-K-sec)GMHTC 0.1
coefficient
Reactor number Option- -- GMHTC material1 0.1 1
(PSR clusters only) al.

If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
208 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
in a
cluster.
Keyword Usage Optional keyword. This keyword must be used with
MMASS (p. 236) . By default, the wall energy equation
will not be solved and the reactor wall temperature is
equal to the gas temperature in the reactor unless the
surface temperature is specified.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

GRAD Parameter that controls the degree of mesh adaptation based on the maximum
first derivative, or gradient in the solution. A reasonable value is usually between
Reactor about 0.1 and 1.0, where no adaptation based on gradient is specified with 1.0.
Property
Parameters Optional/Reqd. Units Examples
Gradient of mesh Required -- GRAD 0.5
adaptation
Keyword Usage Optional keyword. By default, the gradient is set to 0.1.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can be changed for a restart or

continuation run.

• Steady-state 1-D Solution Methods of the

Chemkin-Pro Theory Manual for more information.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 209
Alphabetical Listing of Project Input Keywords

Keyword Definition
GRAV The value of the acceleration of gravity. The buoyancy term can only be included
in the boundary-layer equations if gravity acts parallel to the principal flow
Reactor direction. Thus, GRAV 980 may be used to describe flow vertically upward, or
Property GRAV -980 for flow downward. Omitting this keyword neglects the buoyancy
term.
Parameters Optional/Reqd. Units Examples
Acceleration of Required cm/sec2 GRAV -980
gravity
Keyword Usage Optional keyword. By default, the acceleration of
gravity.is zero.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

GRID Specifies a point on an initial grid. Up to NTOT (p. 250) of these GRID (p. 210) inputs
can be included. Each GRID (p. 210) entry contains the spatial coordinate of a
Reactor mesh point. The GRID (p. 210) keywords are a grouped list and the grid coordinates
Property must appear in ascending order.
Profiles
Parameters Optional/Reqd. Units Examples
mesh point Required cm GRID 0.0
coordinate
Keyword Usage Optional keyword. If no GRID (p. 210) keywords are
included, the grid will have equally spaced grid points
based on the value of NPTS (p. 248).
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

GRXN Prints out a table of reaction rates and other pertinent information for each
gas-phase reaction. The ALL (p. 143) option is the default and produces tables for
Output every gas-phase reaction. The NONE (p. 246) option suppresses output for all of
the reactions. If reaction information is desired for only certain reactions, they
may be optionally specified by their number (given in the Pre-processor output)
or by typing an exact duplicate of the reaction expression (see example input).
Parameters Optional/Reqd. Units Examples
ALL option Option- -- GRXN ALL
al, de-
fault is
ALL
NONE option Option- -- GRXN NONE
al, de-

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
210 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
fault is
ALL
Gas reaction Option- -- GRXN 2 5
number list al, de-
fault is
ALL
Gas reaction Option- -- GRXN
expression al, de- CH4+H<=>CH3+H2
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

GTHB Create an extra table of the reaction rates for those reactions that involve third
bodies. This option employs the bath-gas composition (specified by the
Output XBTH (p. 361) keyword) to yield effective reaction rates. The ALL (p. 143) option is
the default and produces tables for every gas-phase reaction. The NONE (p. 246)
option suppresses output for all of the reactions. If reaction information is desired
for only certain reactions, they may be optionally specified by their number (given
in the Pre-processor output) or by typing an exact duplicate of the reaction
expression (see example input).
Parameters Optional/Reqd. Units Examples
ALL option Option- -- GTHB ALL
al, de-
fault is
ALL
NONE option Option- -- GTHB NONE
al, de-
fault is
ALL
Gas reaction Option- -- GTHB 2 5
number list al, de-
fault is
ALL
Gas reaction Option- -- GTHB 2H+M<=>H2+M
expression al, de-
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 211
Alphabetical Listing of Project Input Keywords

Keyword Definition
GVEL Activate the Woschni correlation for the average cylinder gas velocity. This
keyword can only be used in conjunction with the ICHT (p. 220) keyword. Internal
Reactor Combustion Engine Model of the Chemkin-Pro Theory Manual .
Property
Parameters Optional/Reqd. Units Examples
C 11 in the average Required -- GVEL 2.28 0.308 0.324
gas velocity 0
correlation
C 12 parameter in Required cm/(sec GVEL 2.28 0.308 0.324
the Woschni ⋅ K) 0
correlation
C 2 parameter in Required GVEL 2.28 0.308 0.324
the Woschni 0
correlation
Ratio of swirl Required -- GVEL 2.28 0.308 0.324
velocity to mean 0
piston speed
Keyword Usage Optional keyword. By default, the setting is GVEL 1 0
0 0.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

HIMP Use the Huber correlation to calculate the characteristic gas velocity used by the
Woschni heat transfer coefficient formulation.
Reactor
Parameters Optional/Reqd. Units Examples
Property
IMEP Required atm HIMP 10
Keyword Usage This keyword is optional and works when the Woschni
heat transfer formulations (ICHT, ICHX, and ICHW) and
the Woschni gas velocity correlation (GVEL) are also in
use.
Reactor Models • IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

HITE The channel height (for cartesian coordinates), or the reactor radius ( cylindrical
coordinates), or distance between the channel wall and the symmetry line for a
Reactor symmetric planar channel.
Property
Parameters Optional/Reqd. Units Examples
Channel height or Required cm HITE 2.0
radius
Keyword Usage Required keyword.
Reactor Models • Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
212 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Planar Shear Flow Reactor

H0 The initial distance step size used by the transient solver.

Parameters Optional/Reqd. Units Examples
Solver
Initial time step size Required cm H0 1.0E-4
Keyword Usage Optional keyword. By default, the initial time step size
is set to 1.0E-6.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

HP Constant pressure and enthalpy constraints.

Keyword Usage Optional keyword. Exactly one problem type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • PH (p. 257) keyword is equivalent.

HSEN Calculate the first-order, heat-of-formation sensitivity coefficients (that is, with
respect to the gas-phase and surface species heats of formation) for species
Output fractions and for other dependent variables in the system. Sensitivity results will
be included in the XML Solution File.
Parameters Optional/Reqd. Units Examples
String indicating for Optional -- HSEN OH
which variables
sensitivity If no HSEN TEMP
coefficients will be string is
saved or printed. given,
The string is a then ALL
space-delimited list is
containing species assumed.
names and any one
of the following:
ALL, AVEL, RVEL,
CVEL, FLRT, or TEMP
(see Notes)
Keyword Usage Optional keyword. By default, no sensitivity coefficients
are computed or printed.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 213
Alphabetical Listing of Project Input Keywords

Keyword Definition
Notes • This keyword can be added but not removed from
a continuation or restart run

• See also EPSS (p. 189), EPSG (p. 188), EPST (p. 190),
SENG (p. 301), and HSEN (p. 213) for other sensitivity
options

The optional parameter strings are defined as follows:

• ALL: all species and all other dependent variables in

the solution

• AVEL: axial velocity (Plug Flow, Diffusion or Premixed

Opposed-flow Flames, Rotating Disk, and Stagnation
Flow CVD Reactors only)

• CVEL: circumferential velocity (Rotating Disk and

Stagnation Flow CVD Reactors only)

• RVEL: radial velocity (Diffusion or Premixed

Opposed-flow Flames, Rotating Disk, and Stagnation
Flow CVD Reactors only)

• FLRT: mass flow rate (Premixed Laminar Flame-speed

Calculation only)

• TEMP: gas temperature

HSWC Specifies the crank angle when the entire wall heat loss will be switched from
the unburned zone to the burned zone. HSWM (p. 214) , HSWT (p. 214) , and
Reactor HSWC (p. 214) are mutually exclusive.
Property
Parameters Optional/Reqd. Units Examples
Crank angle Required degree HSWC -0.4
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

HSWT Specifies the burned mass fraction value at which the entire wall heat loss will
be switched from the unburned zone to the burned zone. HSWM (p. 214) ,
Reactor HSWT (p. 214) , and HSWC (p. 214) are mutually exclusive.
Property
Parameters Optional/Reqd. Units Examples
Temperature Required K HSWM 0.05
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

HSWM Specifies the burned mass fraction value at which the entire wall heat loss will
be switched from the unburned zone to the burned zone. HSWM (p. 214) ,
Reactor HSWT (p. 214) , and HSWC (p. 214) are mutually exclusive.
Property
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
214 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Burned mass Required -- HSWM 973.15
fraction
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

HTC The overall, per-area, heat-transfer coefficient for convective or conductive heat
transfer out of the system. This keyword is only relevant when the energy equation
Reactor is being solved.
Property
Parameters Optional/Reqd. Units Examples
Material name Option- -- HTC material1 1.E-4
al.

If no
material
is
specified,
the same
value will
be used
for all
materials.
Heat transfer Required cal/(cm2 HTC material1 1.E-4
coefficient -K-sec)
Reactor number Option- -- HTC material1 1.E-4 1
(PSR clusters only) al.

If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. This keyword must be used with
TAMB. By default, the heat loss from the reactor will
be zero. See also QLOS (p. 278) and QPRO (p. 279) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 215
Alphabetical Listing of Project Input Keywords

Keyword Definition
• IC HCCI Engine

• Multi-Zone HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

HTCPRO The profile of the overall heat transfer coefficient for convective or conductive
heat transfer out of the system. Each HTCPRO (p. 216) entry represents a point in
Reactor a piecewise-linear profile. The keyword is only relevant when the energy equation
Property is being solved.
Profiles
Parameters Optional/Reqd. Units Examples
Time or Distance Required sec or HTCPRO 5.0E-5 2.0
value (depending cm
on Reactor Model)
Heat transfer Required cal/cm2-K-sec HTCPRO 5.0E-5 2.0
coefficient per area
Reactor number Optional -- HTCPRO 5.0E-5 2.0 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, there is no heat loss from
the reactor. See also HTC (p. 215), QLOS (p. 278),
HTRN (p. 217), and QFUN (p. 277).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
216 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

HTRN The heat transfer coefficient and ambient temperature for specification of the
heat loss from the reactor along the external surface area, at an optionally
Reactor specified surface material. This keyword is only relevant when the energy equation
Property is being solved.
Parameters Optional/Reqd. Units Examples
Material name (0-D Optional -- HTRN material1 1.E-4
and Plug Flow 298
systems only) If no
material
is
specified,
the same
value will
be used
for all
materials.
Heat transfer Required cal/(cm2⋅ HTRN 1.E-4 298
coefficient K⋅
HTRN 1.E-4
sec)
Ambient Required K HTRN 1.E-4 298
temperature (0-D
and Plug Flow
systems only)
Reactor number Optional -- HTRN material1 1.E-4
(PSR clusters only) 298 1
If no
number
is given,

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 217
Alphabetical Listing of Project Input Keywords

Keyword Definition
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the heat loss from the
reactor will be zero. See also QLOS (p. 278) and
QPRO (p. 279).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

ICHF Use the wall function heat transfer correlation to compute the wall heat loss rate
for the internal-combustion engine models. For more information about this heat
Inlet transfer correlation, see the Chemkin-Pro Theory Manual .
Property
Parameters Optional/Reqd. Units Examples
Dimenstionless Required. -- ICHF 100.0 0.125
temperature inside 400.00
tubulent thermal
boundary layer
Exponent of the Required -- ICHF 100.0 0.125 400.0
viscosity ratio
Wall temperature Required K ICHF 100.0 0.125 400.0
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
218 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
ICHH Use the Hohenberg formulation to calculate cylinder wall heat transfer coefficient.
Parameters Optional/Reqd. Units Examples
Reactor
Property parameter_a Required -- ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
parameter_b Required -- ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
parameter_c Required -- ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
parameter_d Required -- ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
parameter_e Required m/s ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
ambient_temperature Required K ICHH 130.0 -0.06 0.8
-0.4 1.4 400.0
Keyword Usage This keyword is optional and works with IC engine
models only. All IC engine heat transfer coefficient
options (ICHT, ICHX, ICHW, ICHH, HTC, HTCPRO, and
QFUN) are mutually exclusive.

Default: the Hohenberg heat transfer coefficient

formulation is NOT used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

ICEN The transient internal combustion (IC) HCCI engine model will be implemented.
The solution will be obtained with the volume as a function of time, where the

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 219
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor function of time is determined by an engine model that defines the volume as
Property a function of user-specified engine parameters. The equations solved are those
of a specified volume function of time, but the user does not need to provide a
subroutine or volume vs. time profile for this calculation. This problem type is
only allowed for closed (zero flow-rate) systems.
Keyword Usage Optional keyword. By default, a constant pressure,
constant volume, steady-state problem is assumed.
Reactor Models • IC HCCI Engine

Notes • See also: CMPR (p. 163), VOLC (p. 353), RPM (p. 291),
and LOLR (p. 232) keywords.

• SI Engine Zonal Simulator

ICHT Convective heat transfer correlation for the transient IC HCCI Engine model, using
the following generalized convective heat transfer correlation: .
Reactor
Property Where is the Nusselt number for heat transfer, is the Reynolds number,
and is the Prandtl number. For more information on the usage of these
parameters, see Internal Combustion Engine Model of the Chemkin-Pro Theory
Manual .
Parameters Optional/Reqd. Units Examples
The value a in heat Required dimensionlessICHT .035.5 .33 10. 350.
transfer correlation
The value b in heat Required dimensionlessICHT .035 .5.33 100
transfer correlation 350.
The value c in heat Required dimensionlessICHT .035 .5 .33 10.
transfer correlation 350.
Bore diameter Required cm ICHT .0350.5 .33 10.
350.
Wall temperature Required K ICHT .035 .5 .33 10.
350.
Keyword Usage Optional keyword. By default, an adiabatic (zero heat
loss) condition is assumed. See also GVEL (p. 212) for
Woschni correlation extensions.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

ICHW Use the dimensional Woschni formulation to calculate cylinder wall heat transfer
coefficient.
Reactor
Parameters Optional/Reqd. Units Examples
Property
parameter_a Required -- ICHW 3.26 0.8 -0.53
400.0
parameter_b Required -- ICHW 3.26 0.8 -0.53
400.0

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
220 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
parameter_c Required -- ICHW 3.26 0.8 -0.53
400.0
ambient_temperature Required K ICHW 3.26 0.8 -0.53
400.0
Keyword Usage This keyword is optional and works with IC engine models
only. All IC engine heat transfer coefficient options (ICHT,
ICHX, ICHW, ICHH, HTC, HTCPRO, and QFUN) are mutually
exclusive. By default, the dimensional Woschni heat transfer
coefficient formulation is NOT used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

ICRD Flag to specify coordinate system, which determines the Reactor Model and
symmetry assumptions for shear-layer flow.
Reactor
Parameters Optional/Reqd. Units Examples
Model
or Coordinate flag Required -- ICRD PLAN
Reactor indicating Planar
Property Shear Flow Reactor,
with,
non-symmetric
boundary
conditions
Coordinate flag Required -- ICRD SYMC
indicating Planar
Shear Flow Reactor,
assuming symmetry
with respect to the
center axis
Coordinate flag Required -- ICRD RAD
indicating
Cylindrical Shear

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 221
Alphabetical Listing of Project Input Keywords

Keyword Definition
Flow Reactor, using
radial coordinates
Keyword Usage Required keyword.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

Notes • Only one-half of the physical domain is used for the

radial or symmetric channel case, and the lower
boundary is the symmetry line

IEM Flag indicating that the interaction-by-exchange-with-the-mean (IEM) model will

be used to simulate the molecular mixing within the computational particle.
Reactor
Keyword Usage Optional keyword. By default, a well mixed model is
Property
assumed.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

IG- Choice for the initial grid profile. Integer n can be 1, 2, or 3 and mean uniform
RID- grid, biased grid, and read from an input file, respectively. In general, the uniform
METH- grid is not very useful and a biased grid should be used. The bias is created with
OD_n respect to the location of the stoichiometric mixture fraction.
Keyword Usage Required keyword. The default value is
Reactor
IGRIDMETHOD_2, indicating a biased grid.
Property
Reactor Models • Diffusion Flamelet Generator

INIT The initial gas mole fraction of the given species in the reactor for a transient
simulation. There may be as many INIT (p. 222) lines as there are species in the
Reactor problem.
Property
Parameters Optional/Reqd. Units Examples
Species name Required -- INIT N20.79
Gas fraction Required Mole INIT N2 0.79
fraction
Keyword Usage Optional keyword. By default, if no INIT (p. 222) entries
are made, the inlet gas properties will be used. When
some INIT (p. 222) entries are present, species not
explicitly entered are taken as having a mole fraction
of 0.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• Normal Incident Shock

• Normal Reflected Shock

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
222 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

IN- Total mass flow rate of the injected gas. See Equation 14.5 of the Chemkin-Pro
JM Theory Manual .
Parameters Optional/Reqd. Units Examples
Reactor
Property Mass flow rate Required g/(cm2 INJM 0.15
⋅ sec)
Keyword Usage Required keyword when INJS (p. 223) is used; otherwise
it is ignored.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

INJS Injection of gas species at a location along the axis of symmetry can be included
using one or more INJS (p. 223) keywords. The injection is specified as a spatially
Reactor distributed Gaussian source. INJM (p. 223) is the total mass flow, that is, the spatial
Property integral of the mass flow function. This source term will be added to Equation 14.5
of the Chemkin-Pro Theory Manual . INJS (p. 223) specifies the species composition
of the injected flow, in mole fractions.
Parameters Optional/Reqd. Units Examples
Species name Required -- INJS H20.5
Species composition Required mole INJS H2 0.5
fractions
Keyword Usage Optional keyword. By default, there is no mass injection
along the flow axis.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

IN- Temperature of the injected gas.

JT Parameters Optional/Reqd. Units Examples
Reactor Temperature Required K INJT 300.
Property Keyword Usage Optional keyword. By default, no enthalpy is added to
the energy equation with the injected gas. If
INJS (p. 223) is not included, this keyword will be
ignored.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

IN- Half-width of the Gaussian gas-injection source. See Equation 14.5 of the
JW Chemkin-Pro Theory Manual .

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 223
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property Half-width Required cm INJW 0.07
Keyword Usage Optional keyword. By default, the width is 0.0. Keyword
is ignored unless INJS (p. 223) is present.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

IN- Height above the disk which is the center of the Gaussian-shaped injection source.
JX See Equation 14.5 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Reactor
Property Height Required cm INJX 0.6
Keyword Usage Optional keyword. By default, the height is 0.0.
Keyword is ignored unless INJS (p. 223) is present.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

IN- Specification of a reactor inlet stream. Specify an optional name for the stream
LET and a reactor number. For each INLET (p. 224) stream defined, you must also
specify the corresponding inlet temperature ( TINL (p. 327)), composition (
Reactor REAC (p. 284)), or set of EQUI (p. 191) / OXID (p. 253) / FUEL (p. 204) / CPROD (p. 167)
Property / ADD (p. 135) ), and flow rate ( FLRT (p. 200) or SCCM (p. 295)).
Parameters Optional/Reqd. Units Examples
Inlet stream name Required -- INLET secondary_air2
Reactor number Optional -- INLET secondary_air 2
(PSR clusters only)
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. If no streams are defined, the
program will assume there is a single inlet for the first
reactor in series or that the system is a single closed
reactor (if FLRT (p. 200), SCCM (p. 295) and TAU (p. 317)
are not defined).
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
224 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can not be changed for a restart or

continuation run.

INTM The estimated peak mole fractions values for "intermediate" species. One of these
INTM (p. 225) inputs should appear for each intermediate species desired. It is
Reactor usually better to estimate values somewhat higher than those that are actually
Property present in the flame. For example, INTM HO2 0.001 gives an estimate fraction of
0.001 for the intermediate HO2. Any given species can participate simultaneously
as a reactant, intermediate, or product.
Parameters Optional/Reqd. Units Examples
Species name Required -- INTM HO20.001
Estimated fraction Required mole INTM HO2 0.001
fraction
Keyword Usage Optional keyword. By default, the estimated fraction
is set to 0 unless the user has set a minimum threshold
to a non-zero value on the Reactor panel (see
XIMN (p. 363) to set a non-zero threshold value).
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • See Starting Estimates of the Chemkin-Pro Theory

Manual for more information.

IONE Specified energy loss to ions in the sheath for each ion lost at a specified material.
The energy that the ions gain in the sheath is specified in electron Volts. For
Reactor example, "IONE material1 30" would result in an ion energy gain of 30 eV as it
Property crossed the sheath near the material material1. This energy gain for the ions
results in a reduced effective power deposition to the electrons (unless
ELSH (p. 182) is also specified), as described in Electron Energy Equation for Plasma
Systems of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Material name Optional -- IONE material1 30 1

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 225
Alphabetical Listing of Project Input Keywords

Keyword Definition
If there is
no
material
name
than the
specified
energy
loss
applies to
all
materials.
Specified energy Required eV IONE 30
loss
Reactor number Optional -- IONE material1 30 1
(PSR clusters only)
If no
number
is given,
values
are
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the ion energy is
determined by the ELSH (p. 182) keyword.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

IPSR Use this keyword to specify which PSR to use for the initialization ( XMLI (p. 363)),
when more than one PSR is stored on the XML Solution File that is used for
XMLI initialization (i.e. on XMLdata.zip).
Parameters Optional/Reqd. Units Examples
PSR number Required -- IPSR 2
Keyword Usage Optional keyword. By default, the last PSR saved in the
XML Solution File is used.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
226 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

IRET Number of time steps to be taken in Twopnt’s pseudo time stepping algorithm
before increasing the time step.
Solver
Parameters Optional/Reqd. Units Examples
Number of time Required -- IRET 200
steps
Keyword Usage Optional keyword. By default, the number of times
steps is set to 25 or 50 depending on the Reactor
Model (See Notes below).
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 227
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • Default value is 25 for PSRs and 50 for all other

reactors listed above.

ISHK Inclusion of this keyword designates an incident shock problem without boundary
layer correction.
Problem
Keyword Usage Required keyword. Either ISHK (p. 228) or ISKB (p. 228)
Type
must be included to indicate a Normal Incident Shock
problem type. See also RSHK (p. 291).
Reactor Models • Normal Incident Shock

ISKB Inclusion of this keyword designates an incident shock problem with boundary
layer correction.
Problem
Keyword Usage Required keyword. Either ISHK (p. 228) or ISKB (p. 228)
Type
must be included to indicate a Normal Incident Shock
problem type. See also RSHK (p. 291).
Reactor Models • Normal Incident Shock

ISTP specifies the number of initial pseudo time steps that are taken by the steady-state
TWOPNT solver, prior to attempting a Newton iteration. Normally, the Newton
Solver iteration will be attempted first, with time steps invoked only if the Newton
iteration fails. Nevertheless, there may be circumstances where initial time
stepping is desirable. The time step size is specified with the TIM1 (p. 324) or
TIM2 (p. 325) keyword. The ISTP (p. 228) keyword only applies to the first grid
network, not the subsequently refined ones. If need to find a steady state solution
via pure time integration, please refer to the TRAN (p. 332) option.
Parameters Optional/Reqd. Units Examples
Number of initial Required -- ISTP 100
time steps
Keyword Usage Optional keyword. By default, the number of initial
time steps is set to 0.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
228 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

JJRG On continuations or restarts, the number of mesh points can be reduced. Twopnt
itself does not remove grid points. Therefore, on a sequence of continuation
Restart problems the number of grid points can grow because the region where they
are needed may change. JJRG (p. 229) thus provides a capability to remove grid
points. The old solution is adaptively interpolated onto a new grid of JJRG (p. 229)
points. When JJRG (p. 229) is added, its effect is carried over to the subsequent
continuations, if any. Often this is not desired. To prevent its operation,
JJRG (p. 229) can be set to a high value, such as the maximum number of
grid-points. The reduction of grid points then does not happen since JJRG (p. 229)
does not add grid-points.
Parameters Optional/Reqd. Units Examples
Number of mesh Required -- JJRG 40
points
Keyword Usage Optional keyword. By default, the number of grid
points will be the same as in the previous solution.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

KLIM Calculate the ignition delay as the time when the fraction of the specified species
reaches its maximum value. Only applicable when you are solving the energy
Output equation with transient solver.
Parameters Optional/Reqd. Units Examples
Species name Required -- KLIM OH
Keyword Usage Optional keyword. See also TIFP (p. 324) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 229
Alphabetical Listing of Project Input Keywords

Keyword Definition
• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

KNMN The minimum Knudsen number, above which the wall slip-velocity model will
be used.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Minimum Knudsen Required -- KNMN 10
number
Keyword Usage Optional keyword. It is relevant only when the slip
velocity model is used. See also SLIP (p. 306) .
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

KOUT List of species names whose mass fractions will be printed to the diagnostic
output file for Premixed or Opposed-flow Flames or to the history.plt file for PaSRs.
Output A maximum number of 5 species can be included on a single line.
Parameters Optional/Reqd. Units Examples
List of species Required -- KOUT H2 O2 H2O H
names OH
Keyword Usage Optional keyword. By default, none of the species
fractions are printed.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

LG- Controls the time interval for data to be written to the XML Solution File (for
DT example, XMLdata.zip) using a logarithmic time scale.
Parameters Optional/Reqd. Units Examples
Solver
Logarithmic Required ALOG10(sec) LGDT 1.0
time-step

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
230 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Keyword Usage Optional keyword. If neither DTSV (p. 180) nor
LGDT (p. 230) are set, then the time step used is ending
time minus the beginning time, divided by 100.
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

LINE An indicator that a linear profile is used for the initial gas species distribution
along the reactor center line. For Opposed-flow Flames, the mole fractions vary
Reactor linearly from one inlet to the other, with inlet values forming the end points. For
Property transient CVD Reactors, the mole fractions vary linearly from the inlet values,
specified by keyword REAC (p. 284), to the INIT (p. 222) value at the surface.
Keyword Usage Optional keyword. By default, a plateau profile is used
for Opposed-flow Flames ( PLAT (p. 258)). For transient
CVD Reactors, the default initial gas species profiles
are assumed axially uniform with mole fractions
specified by INIT (p. 222) ; the keyword is ignored for
steady-state CVD Reactor simulations.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

LMLM Minimum amount of liquid mass to activate the vaporization model.

Parameters Optional/Reqd. Units Examples
Reactor
Minimum total
Property/Model Required g LMLM 1.0E-7
liquid mass
Keyword Usage Optional keyword. Default is 1.0E-8 g.
Reactor Models • Direct Injection Diesel Engine Simulator

LO- Piston offset to crank radius ratio.

DR Parameters Optional/Reqd. Units Examples
Reactor Ratio of piston Required None LODR 0.1
Property offset to crank
radius.
Keyword Usage Optional keyword. Default = 0.0.
Reactor Models • IC HCCI Engine

• Multi-zone HCCI Engine

• SI Engine Zonal Simulator

Notes • The absolute value of LODR must be less than the

value of LOLR minus 1.0:

|LODR| < (LOLR - 1).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 231
Alphabetical Listing of Project Input Keywords

Keyword Definition
LOLR Ratio of the length of the engine connecting rod to the crank radius.
Parameters Optional/Reqd. Units Examples
Reactor
Property Connection rod to Required -- LOLR 5.
crank radius ratio
Keyword Usage Optional keyword. By default, this ratio is 33.3.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

LPRT Printing control LPRT (p. 232) turns on extensive printing that provides information
on rates of progress of individual surface reactions. This can be informative in
Output understanding the surface reaction behavior.
Keyword Usage Optional keyword. By default, there is no extended
printing of surface rate information.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

LSCL Sets the length scale (cm) for the calculation of gas and surface Damkohler
numbers.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Length scale Required cm LSCL 3.
Keyword Usage Optional keyword. By default, the length scale is 1 cm.
Reactor Models • Mechanism Analyzer

LUMP- This is an optional approach to species mass conservation closure. In this case,
TO the selected species is assumed to be a diluent and its fraction is set to one minus
the sum of all others
Reactor
Parameters Optional/Reqd. Units Examples
Property
Species name Required -- LUMPTO AR
Keyword Usage Optional keyword.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

MAJ Sets the "Major Species". This is only used to calculate an effective diffusion
coefficient when non-dimensionalizing the reaction rate constants.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Species name Optional -- MAJ CH4
Species number Optional -- MAJ 1
Keyword Usage Optional keyword. The default is to use the gas species
with the second largest mole fraction (from the
XBTH (p. 361) input) in the bath-gas composition. If the

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
232 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
gas-phase bath-gas composition is not specified, the
default is to use the second species in the mechanism.
Reactor Models • Mechanism Analyzer

MAXIT Controls the maximum number of iterations the integrator solver can take per
step to solve the transient problem. The default is 4 and you should increase this
Solver value to give the integrator greater chance to solve your problem if it is very
hard to solve (stiff or very nonlinear or discontinuous) or if the run fails with a
"nonlinear solver failed to converge repeatedly" message.
Parameters Optional/Reqd. Units Examples
Iteration number Required -- MAXIT 10
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

MAX- The maximum number times the steady state solver TWOPNT will use its
TIME pseudo-time stepping algorithm. You may need to increase this value for very
stiff problems to allow TWOPNT to find a solution by letting it switch between
Solver steady state searching and time stepping more than 100 times.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 233
Alphabetical Listing of Project Input Keywords

Keyword Definition
Maximum steady Optional -- MAXTIME 200
state iterations
Keyword Usage Optional keyword. By default, the maximum number
of time stepping operations is 100.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • SSMAXITER must be >=1.

MCUT Minimum number of particles required to "switch on" the surface rate calculations
(coagulation and surface reaction). The default value is 1 [particles/cm3 ].
Reactor
Property Parameters Optional/Reqd. Units Examples
Material name Required -- MCUT C(B) 100
Cutoff number Required particles/cm3 MCUT C(B) 100
density
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
234 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Plug Flow Reactor

• SI Engine Zonal Simulator

MIX Use a mixture-average model for calculating the transport coefficients and
diffusion fluxes.
Reactor
Keyword Usage Optional keyword. By default, mixture-averaged
Property
transport is used.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

MIX Flag indicating a mixing-only problem, where chemistry will be ignored.

Keyword Usage Optional keyword. This is the default. See also
Reactor
CHEM (p. 160) and EQUI (p. 191).
Property
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

MIX- Bias factor for the grid on the fuel side, that is, between the mixture fraction
FRAC- equal to its stoichiometric mixture fraction and 1. A value greater than unity
BI- should be given and it means more grid points near the stoichiometric mixture
AS_FUEL fraction.
Parameters Optional/Reqd. Units Examples
Reactor
Property Bias factor for grid Required -- MIXFRACBIAS_FUEL 1.2
for cor-
respond-
ing grid
choice.
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

MIX- Bias factor for the grid on the oxidizer side, that is, between the mixture fraction
FRAC- equal to its stoichiometric mixture fraction and 0. A value greater than unity
BI- should be given and it means more grid points near the stoichiometric mixture
AS_OX- fraction.
ID Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 235
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Bias factor for grid Required -- MIXFRACBIAS_OXID 1.2
Property for cor-
respond-
ing grid
choice.
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

MIXT The characteristic time of the mixing process in the reactor.

Parameters Optional/Reqd. Units Examples
Reactor
Property Characteristic time Required sec MIXT 1.0E-3
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

MLMT Specifies the minimum value of gas mass in the zones. By default, the minimum
zone mass is set to 10-6 g.
Solver
Parameters Optional/Reqd. Units Examples
Value of the b Optional -- MLMT 1.0E-5
parameter
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

MMASS The reactor wall temperature will be obtained by solving energy conservation
equation for the reactor wall. It uses the thermal mass of the reactor wall and
MMASS the heat transfer coefficient between the inner wall surface and the gas mixture
inside the reactor. MMASS specifies the thermal mass of the reactor wall.
Parameters Optional/Reqd. Units Examples
Material name Option- -- MMASS material1 500
al. If no
material
is
specified,
the same
value will
be used
for all
materials.
Thermal mass Required cal/K MMASS 500
Reactor number Option- -- MMASS material1.500
(PSR clusters only) al. If no 1
number
is given,
the
keyword

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
236 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. This keyword must be used with
GMHTC (p. 208) . For Plug Flow Reactors the unit of
thermal mass is cal/(cm-K).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

MO- Turn on or off solution of the momentum equation for a plug-flow simulation.
MEN Parameters Optional/Reqd. Units Examples
Reactor String "ON" or "OFF" Required -- MOMEN ON
Property to toggle the
momentum MOMEN OFF
equation
Keyword Usage Optional keyword. By default, the momentum equation
is solved (ON).
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

MORD Maximum order of integration used by the transient solver.

Parameters Optional/Reqd. Units Examples
Solver
Maximum order of Required -- MORD 3
integration

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 237
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the maximum order of
integration is 5.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

MQA- The external heat transfer (heat loss) area fraction of each zone.
FR Parameters Optional/Reqd. Units Examples
Reactor Area fraction Required -- MQAFR 0.15 4
Property Zone number Required -- MQAFR 0.15 4
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulator

MS- Use a new discretization scheme for convective flux terms. In some cases, the
FX original discretization scheme might not conserve species fluxes across the flame
zone. With this new scheme, species mass fluxes are always conserved. Since
Reactor accurate mass fluxes require fine resolution of species profiles, this new scheme
Property in general incurs more grid points and longer run time than the original scheme
does. The differences between major species solutions obtained by these two
schemes are subtle.
Keyword Usage Optional keyword. By default, the original discretization
scheme is used.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

MULT Use full multicomponent model for the transport coefficients and diffusion fluxes.
See also MIX (p. 235).
Reactor
Keyword Usage Optional keyword. By default, mixture-averaged
Property
transport is used.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
238 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
MV- Artificial scaling factor to modifiy the vaporization rates.
FAC Parameters Optional/Reqd. Units Examples
Reactor Scaling factor Required -- MVFAC 0.9
Property/Model
Keyword Usage Optional keyword. Default is 1.0.
Reactor Models • Direct Injection Diesel Engine Simulator

MXITS The maximum number of iterations allowed to solve for the droplet surface
temperature. This parameter is associated with the "Solve for Surface T" option
Reactor of the vaporization model.
Property/Model
Parameters Optional/Reqd. Units Examples
Number of Required -- MXITS 100
iterations
Keyword Usage Optional keyword. Default is 50.
Reactor Models • Direct Injection Diesel Engine Simulator

MZMAS Specifies zone mass fractions. MZM will compute the exact zone volumes at the
beginning of the simulation. Use either VOL (p. 353) or MZMAS (p. 239) to set up
Reactor the initial zone volumes: An error will be issued if both keywords are used in the
Property same input file.
Parameters Optional/Reqd. Units Examples
zone mass fraction Required MZMAS 0.2 7
zone number Required MZMAS 0.2 7
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulator

NADAP Turns off the saving of adaptive points (see ADAP (p. 135), which is the default).
NADAP is provided to turn off adaptive points during a con tin uta ti on run if
Solver they have already been turned on with ADAP (p. 135).
Keyword Usage Optional keyword. By default, ADAP (p. 135) is the
default in the ANSYS Chemkin-Pro user interface and
NADAP (p. 239) is the default for the command line.
Reactor Models • Closed Plasma Reactor

• Closed Homogeneous Reactor

• Honeycomb Reactor

• IC HCCI Engine Model

• Multi-Zone HCCI Engine Simulator

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 239
Alphabetical Listing of Project Input Keywords

Keyword Definition
• SI Engine Zonal Simulator

NADP Number of mesh points that Twopnt can add at one time during each grid
refinement.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of mesh Required -- NADP 2
points
Keyword Usage Optional keyword. By default, no maximum is set for
the number of points that can be added at once by
the Twopnt solver.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can not be changed on a continuation

or restart run.

NCANG Run the simulation for 180 degrees of crank angle (0.5 revolution). If the "starting
crank angle" (DEG0) is set to 180 degrees, the simulation will stop at crank angle
Reactor = 360 (=180+180) degrees (that is, top dead center). Use one of TIME (p. 326) ,
Property NREV (p. 248) , or NCANG (p. 240) to set the simulation time. The last keyword (of
the three) in the input file takes effect.
Parameters Optional/Reqd. Units Examples
number_of_crank_angles Required degrees NCANG 180
Keyword Usage Optional keyword.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

NCFIT Optional number of time points used to determine the slope when used in
conjunction with keyword CTOL (p. 172).
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of time Required -- NCFIT 100
points
Keyword Usage Optional keyword. NCFIT is only used in conjunction
with CTOL (p. 172).
• Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
240 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Notes Default value is 100.
ND- Frequency of output printing during time integration, given as the number of
PR time steps.
Parameters Optional/Reqd. Units Examples
Output
or Print frequency Required -- NDPR 50
Solver Keyword Usage Optional keyword. By default, the print frequency is at
every 1 time step.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Diffusion or Premixed Opposed-flow Flame

• Partially Stirred Reactor (PaSR)

NE- Inclusion of this keyword causes ANSYS Chemkin-Pro to expect keywords for
WRUN another problem to follow the END keyword. The following problem does not
use the solution of the previous problem as its initial guess. This capability is
Reactor quite different to that provided by CNTN (p. 164) . The solutions resulting from
Property NEWRUN keywords are written sequentially to one XML Solution File.
Keyword Usage Optional keyword. By default, no new run is expected.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 241
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Rotating Disk CVD Reactor Using Transient Solver

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor Using Transient Solver

NINT- The number of internal steps that the solver can take. When the integration time
G- is too long and/or the system of equations is too stiff, the solver may take many
STEPS internal time steps. This control acts as a check to avoid long, infinite, or hung
processes. The simulator may take a corrective action (such as trying a few more
Reactor steps or declare failure and/or provide diagnostic information).
Property
Parameters Optional/Reqd. Units Examples
Maximum value of Optional -- NINTGSTEPS 10000
SSDR
Keyword Usage Optional keyword. The default value for the Diffusion
Flamelet Generator is 5000.
Reactor Models • Diffusion Flamelet Generator

NJAC For the steady-state Twopnt solver, specifies the maximum number of Newton
steps that can be taken in solving the steady state problem before a new Jacobian
Solver is evaluated. If NJAC=1, then a full Newton method will result.
Parameters Optional/Reqd. Units Examples
Retirement age Required -- NJAC 20
Keyword Usage Optional keyword. By default, the retirement age is set
at 20.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

NMOM Number of moments used in the simulation for tracking particle size distribution.
MINMO(=3) ≤ NMOM ≤ MAXMO(=6). If NMOM = 6, then 6 moments of the size
Reactor
distribution function are solved, from the 0th moment to the 5th moment.
Property

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
242 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Parameters Optional/Reqd. Units Examples
Number of Required -- NMOM 6
moments
Keyword Usage Optional keyword. Default is the MINMO value.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

NO_SDOUT-Do not write output data to a standard (ascii) print-out file.

PUT_WRITEKeyword Usage Optional keyword. By default, solution data will be
written to an ascii output file.
Output
Reactor Models • All

NO_XM- Do not write output data to XML file. Note that the ANSYS CHEMKIN
LOUT- post-processor needs solution data in XML format.
PUT_WRITEKeyword Usage Optional keyword. By default, solution data will be
written to XML file.
Output
Reactor Models • All

SDOUT- Write output data to a standard (ascii) print-out file.

PUT_WRITEKeyword Usage Optional keyword. By default, solution data will be
written to an ascii output file.
Output
Reactor Models • All

XML_OUT- Write output data to XML file.

PUT_WRITEKeyword Usage Optional keyword. By default, solution data will be
written to XML file.
Output
Reactor Models • All

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 243
Alphabetical Listing of Project Input Keywords

Keyword Definition
NNEG Flag instructing transient solver to try to constrain all components of the solution
vector to be non-negative. This is usually unnecessary, but it may help to use
Solver this keyword if negative solution components appear to be causing problems in
convergence.
Keyword Usage Optional keyword. By default, the solution is not
constrained and is not usually necessary.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • NNEG (p. 244) can be added to but cannot be

removed from a continuation run.

NO- Turns off particle aggregation effect. Particle aggregation is included by default
AGG in the Particle Tracking module.
Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Required -- NOAGG SOOT
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
244 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

NOCG Exclude coagulation of particles.

Keyword Usage Optional keyword.
Reactor
Property Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

NOCH This keyword specifies that the rates of all gas-phase reactions will be set to zero,
regardless of the values specified in the Gas-phase Kinetics input.
Reactor
Keyword Usage Optional keyword. By default, gas chemistry is turned
Property
on. See also CHEM (p. 160).
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

NOFT For steady-state cases, when this keyword is specified and an energy equation
is being solved, the intermediate solution at a fixed temperature will be skipped.
Solver In this case, solution to the energy and species equations will be attempted
or simultaneously from the user-specified initial guess.
Reactor
Keyword Usage Optional keyword. By default, the fixed temperature
Property
solution is obtained before adding the energy equation.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 245
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • See also, ENRG (p. 186) and ENGE (p. 185) keywords.

NO- Flag indicating the non-stiff Adams method (no Jacobian) of the DVODE solver
JC is used to integrate the equations.
Keyword Usage Optional keyword. By default, the DASPK solver will be
Solver
used.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

NONE Turns default output off for all of Surftherm ’s tables. One can use this keyword
in combination with another keyword below, to turn on output from only a few
Output features. This keyword will also turn off all previously specified output from
keywords given before it.
Keyword Usage Optional keyword. By default, the ALL (p. 143) output
will be printed.
Reactor Models • Mechanism Analyzer

NONR This keyword specifies that the non-reacting problem will not be solved as the
first stage in the solution of the full problem.
Reactor
Keyword Usage Optional keyword. By default, the non-reacting problem
Property
is solved first.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

NOTP Exclude thermophoresis of particles.

Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Required -- NOTP SOOT
Keyword Usage Optional keyword. By default, thermophoresis of
particles is excluded.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
246 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
NOTP Do not solve for the initial gas-phase and surface concentrations at the walls
using the Twopnt procedure.
Solver
Keyword Usage Optional keyword. By default, the initial Twopnt
procedure is solved.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

NPAR The number of statistical events (particles) used by the Monte Carlo process to
form the stochastic ensemble.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of particles Required -- NPAR 1000
Keyword Usage Required keyword.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

NP_FUEL Number of points on the fuel side, that is, between the mixture fraction equal
to its stoichiometric mixture fraction and 1.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of grid Required -- NP_FUEL 11
points for cor-
respond-
ing grid
choice
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

NP_OX- Number of points on the oxidizer side, that is, between the mixture fraction equal
ID to its stoichiometric mixture fraction and 0.
Parameters Optional/Reqd. Units Examples
Reactor
Property Number of grid Required -- NP_OXID 11
points for cor-
respond-
ing grid
choice
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

NPIN The minimum number of event particles in the reactor whose properties will be
replaced by those of the inlet mixture per time step.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of particles Required -- NPIN 5

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 247
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the minimum number
of the event particles is 2.
Reactor Models • Partially Stirred Reactor (PaSR)

NPSR Number of perfectly stirred reactors (PSRs) or zones in a reactor cluster.

Parameters Optional/Reqd. Units Examples
Reactor
Property Number of reactors Required -- NPSR 5
or zones
Keyword Usage Optional keyword. By default, the number of PSRs is
set to 1.
• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

NPTS The number of initial mesh points. The inclusion of NPTS (p. 248) will generate
an equi-spaced mesh of NPTS (p. 248) points across the domain, in the axial
Reactor direction for Flames and CVD Reactors, and in the cross-flow direction for Shear
Property Flow Reactors. The user can also specify an initial non-uniform mesh using the
keyword GRID (p. 210), in which case the NPTS (p. 248) input is not needed.
Parameters Optional/Reqd. Units Examples
Number of mesh Required -- NPTS 50
points
Keyword Usage Optional keyword. By default, the number of initial
mesh points is set to 6.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

NREV The number of revolutions of the crank used to determine the end time of the
simulation. Fractional values are acceptable.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Number of Required -- NREV 1
revolutions
Keyword Usage Optional keyword. Either NREV (p. 248) or TIME (p. 326)
must be specified.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
248 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

Notes • On a restart, the number of crank revolutions will

be determined from the value of TIME (p. 326).

NSOL Use this keyword to specify which solution to use for the initialization (
XMLI (p. 363)) or restart ( RSTR (p. 291)), when more than one solution is stored
XMLI on the XML Solution File that is used for the restart or initialization (for example,
on XMLdata.zip).
Parameters Optional/Reqd. Units Examples
Solution used Required -- NSOL 3
Keyword Usage Optional keyword. By default, the last solution saved
in the XML Solution File.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 249
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

NSTEPS_HIGH
Number of steps to be taken to reach the specified maximum value of SSDR
(SSDR_max). The simulator somputes the new SSDR to be taken on a subsequent
Reactor step as SSDR used in previous step + fixedStepSize where the fixedStepSize =
Property (SSDR_max - SSDR_Nominal)/NSTEP_High. For example, if the specified nominal
and maximum values are 1 and 21, respectively, then 5 steps will yield the
constant size to be 4 and result in the sequence of SSDR values as {1, 5, 9, 13,
17, 21}.

Continuations to the maximum value can be turned off by setting this input to
0.
Parameters Optional/Reqd. Units Examples
Number of steps to Required -- NSTEPS_HIGH 5
maximum SSDR
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

NSTEPS_LOW
Number of steps to be taken to reach the specified minimum value of SSDR. The
simulator computes the new SSDR to be used on a subsequent step as a
Reactor constantFactor * SSDR_Used_in_previous step. That is, NSTEP_LOW*
Property log(constantFactor) = log(SSDR_min/SSDR_nominal). For example, if the specified
nominal and minimum values are 1 and 0.001, respectively, then 3 steps will yield
the constant factor to be 0.1 and result in the sequence of SSDR values as {1, 0.1,
0.01, 0.001}.

Continuations to the minimum value can be turned off by setting this input to
0.
Parameters Optional/Reqd. Units Examples
Number of steps to Required -- NSTEPS_HIGH 5
maximum SSDR
Keyword Usage Required keyword.
Reactor Models • Diffusion Flamelet Generator

NTOT Maximum number of grid points allowed during mesh adaptation.

Parameters Optional/Reqd. Units Examples
Reactor
Property Number of grid Required -- NTOT 200
points
Keyword Usage Optional keyword. The default maximum number of
grid points is 100 for: Rotating Disk CVD Reactor,
Stagnation Flow CVD Reactor; 250 for Diffusion or
Premixed Opposed-flow Flame, Premixed Laminar

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
250 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Burner-stabilized Flame, Premixed Laminar Flame-speed
Calculation.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can not be changed on a restart or

continuation run.

• In previous versions, NMAX keyword was used.

NZCDC Discharge coefficient of the injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injector name Required -- NZCDC modelX 0.68
Discharge Required -- NZCDC modelX 0.68
coefficient
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZDIA Diameter of the nozzle hole of the injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injector name Required -- NZDIA modelX 0.037
Diameter Required -- NZDIA modelX 0.037
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZHOL Number of nozzle holes in the injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injector name Required -- NZHOL injector1 8
Number of holes Required -- NZHOL injector1 8
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZINJ Number of injections from the injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injector name Required -- NZINJ stock1 2
Number of Required -- NZINJ stock1 2
injections

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 251
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZLDR Nozzle hole length to diameter ratio of the injector.

Parameters Optional/Reqd. Units Examples
Inlet
Property Injector name Required -- NZLDR modelX 4.0
Length to diameter Required -- NZLDR modelX 4.0
ratio
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZONE Specifies the number of zones to be used in the multi-zone simulation. This
keyword MUST be used with the ICEN (p. 219) keyword or an error will be issued.
Reactor The default value is 1 (= single zone model). The multi-zone model will be turned
Property on when NZONE (p. 252) > 1.
Parameters Optional/Reqd. Units Examples
Number of zones Required -- NZONE 5
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulator

NZRDR Ratio of the radius of the inside rounded corner to the nozzle diameter of the
injector.
Inlet
Parameters Optional/Reqd. Units Examples
Property
Injector name Required -- NZRDR injector1 0.06
Corner radius to Required -- NZRDR injector1 0.06
diameter ratio
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

NZR- The characteristic distance from the nozzle to the cylinder wall or the piston
WL head. When the spray parcel penetration distance is greater than this value, the
wall-impingement submodel will be activated. The wall-impingement model will
Inlet adjust the speed and the average droplet diameter of the spray parcel. The model
Property assumes all liquid mass will rebound back to the cylinder volume.
Parameters Optional/Reqd. Units Examples
Injector name Required -- NZRWL injector1 6.0
Nozzle distance Required cm NZRWL injector1 6.0
Keyword Usage Optional keyword. Default is 1.0E6.
Reactor Models • Direct Injection Diesel Engine Simulator

OINL The inlet-gas spin rate. At the inlet , = OINL.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
252 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [F-O]

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property
Inlet-gas spin rate Required rpm OINL 100
Keyword Usage Optional keyword. By default, the inlet-gas spin rate is
0.0.
Reactor Models • Rotating Disk CVD Reactor

OMEG The disk rotation rate; also specifies the Rotating Disk CVD Reactor model.
Parameters Optional/Reqd. Units Examples
Problem
Type Disk rotation rate Required rpm OMEG 1000
and Keyword Usage Required keyword. See also STAG (p. 311).
Reactor
Reactor Models • Rotating Disk CVD Reactor
Property
OP- Specify the conventional opposed-piston movement.
MV Keyword Usage Optional keyword (required to turn on this option).
Reactor
Property Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

OPOC Specify the opposed-piston opposed cylinder movement.

Reactor Keyword Usage Optional keyword (required to turn on this option).
Property
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

OX- Defines the oxidizer mole fraction composition for an inlet stream in an open
ID system, or for the initial conditions in a closed system, when an equivalence ratio
is specified ( EQUI (p. 191)). It must be followed by a species name and then the
Inlet mole fraction. One of these OXID (p. 253) inputs must appear for each oxidizer
or species, which are used to determine the inlet composition based on an
Reactor equivalence-ratio calculation ( EQUI (p. 191)). Any given species can participate
Property simultaneously as a fuel, oxidizer, or product. The sum of all the oxidizer mole
fractions should equal one. If it does not, a warning message will be printed and
the mole fractions will be normalized so the sum does equal one.
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional -- OXID mixture1 O2 0.5
(PSRs only)
If there is
no

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 253
Alphabetical Listing of Project Input Keywords

Keyword Definition
stream
name
than the
oxidizer
mole
fraction
composition
applies to
the
default or
all
defined
streams.
Species name Required -- OXID O2 0.5
Fuel fraction Required mole OXID O2 0.5
fractions
Keyword Usage Required keyword when EQUI (p. 191) option is used
for an inlet stream or for the initial conditions in a
reactor.
Reactor Models • Closed Homogeneous Batch Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • The mole fractions are of the oxidizer itself, not for
the entire composition.

• The OXID (p. 253) keywords must be changed as a

set, not individually for a restart run.

• The OXID (p. 253) keywords must be changed as a

set, not individually for continuation run.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
254 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

10.3. Alphabetical Listing of Keywords [P-S]

Table 10.3: Alphabetical Listing of Keywords [P-S]

Keyword Definition
P1A Pressure before the incident shock.
Parameters Optional/Reqd. Units Examples
Reactor
Property Pressure Required atm P1A 1.0
Keyword Usage Optional Keyword. The shock velocity and any two of
temperature, pressure, or density must be specified
for conditions before the incident shock. See also
T1 (p. 315) and RHO1 (p. 287) .
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

P2A Pressure after the incident shock.

Parameters Optional/Reqd. Units Examples
Reactor
Property Pressure Required atm P2A 2.3
Keyword Usage Optional Keyword. Any two of temperature, pressure,
or density must be specified for conditions after the
incident shock. See also T2 (p. 315) and RHO2 (p. 288) .
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

P3A Pressure after the reflected shock, given as in the equations.

Reactor Parameters Optional/Reqd. Units Examples

Property Pressure Required atm P3A 2.3
Keyword Usage Optional Keyword. Any two of temperature, pressure,
or density must be specified for conditions before the
reflected shock. See also T3 (p. 315) and RHO3 (p. 288)
.
Reactor Models • Normal Reflected Shock

PARP Partial-pressures of the gas-phase species will be used in the diagnostic output
file.
Output
Keyword Usage Optional keyword. By default, mass fractions are
printed, not partial pressures.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

PB- This keyword resets all bulk species densities defined in the surface mechanism
DEN to the value given by this keyword.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 255
Alphabetical Listing of Project Input Keywords

Keyword Definition
Output Parameters Optional/Reqd. Units Examples
material_name Required None PBDEN ligA 2.15
3
bulk_density Required g/cm PBDEN ligA 2.15
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Reactor

• Perfectly Stirred Reactor (PSR)

• Plug Flow Reactor (PFR)

PDF Request the probability distribution of a scalar to be output to a pdf.plt file. Any
number of PDF (p. 256) entries is allowed.
Output
Parameters Optional/Reqd. Units Examples
Scalar (temperature Required -- PDF T
or species name)
Keyword Usage Optional keyword. By default, no PDF (p. 256) is printed.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

PENG Include the energy conservation equation for particles.

Keyword Usage Optional keyword.
Reactor
Property Reactor Models • Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

PEST Specifies an estimate of the equilibrium pressure.

Parameters Optional/Reqd. Units Examples
Reactor
Property Pressure Required atm PEST 1.1
Keyword Usage Optional keyword. May help convergence to the
equilibrium pressure, or assure an appropriate
equilibrium pressure is calculated when a second, trivial
solution exists.
Reactor Models • Chemical and Phase Equilibrium Calculations

PFAL Analyze the pressure fall-off of a gas phase reaction, that is, creates a table of
reaction rates versus total gas pressure at a constant temperature. The ALL (p. 143)
Output option is the default and produces tables for every gas-phase reaction. The
NONE (p. 246) option suppresses output for all of the reactions. If reaction
information is desired for only certain reactions, they may be optionally specified
by their number (given in the Pre-processor output) or by typing an exact
duplicate of the reaction expression (see example input).
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
256 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
ALL option Option- -- PFAL ALL
al, de-
fault is
ALL
NONE option Option- -- PFAL NONE
al, de-
fault is
ALL
Gas reaction Option- -- PFAL 2 5
number list al, de-
fault is
ALL
Gas reaction Option- -- PFAL
expression al, de- 2CH3(+M)<=>C2H6(+M)
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

PFLR Set the minimum bounds of the particle moments to a slightly negative number
to allow the solver more room to search for a solution.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Minimum bound Required -- PFLR -1.0d-06
Keyword Usage Optional keyword.
Reactor Models • Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

PH Constant pressure and enthalpy constraints.

Keyword Usage Optional keyword. Exactly one problem type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes HP keyword is equivalent.

PHIA Set the upper limit of the pressure range (in atmospheres) in tables where the
gas pressure is varied.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Pressure Required atm PHIA 2.
Keyword Usage Optional keyword. By default, the pressure is 1.315789
atm (1000 Torr).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 257
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Models • Mechanism Analyzer

Notes • In previous versions, keyword PHIG was used

with units of Torr

PLAN Use a planar coordinate system, which is appropriate for a Tsuji burner
configuration.
Reactor
Keyword Usage Optional keyword. By default, the coordinate system
Property
is radial and axisymmetric.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

PLAT Use a plateau profile to set up initial solution estimates, rather than a linear
profile.
Reactor
Keyword Usage Optional keyword. By default, the plateau profile is
Property
used.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

PLOA Set the lower limit of the pressure range (in atmospheres) in tables where the
gas pressure is varied.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Pressure Required atm PLOA 1.0
Keyword Usage Optional keyword. By default, the pressure is
0.001315789 atm (1 Torr)
Reactor Models • Mechanism Analyzer

Notes • In previous versions, keyword PLOW was used

with units of Torr

PLUG Indicates that plug-flow equations will be solved and that the Reactor Model will
be one of the family of Plug Flow Reactors.
Reactor
Keyword Usage Required keyword.
Property
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

PNDE Assigns the initial (or estimate for steady-state calculations) number density of
the particle consisting of the designated bulk species. The default value is 0. The
Reactor reactor number is optional. When no reactor number is given, the same initial
Property number density will apply to all reactors in the network. If neither PVFE (p. 273)
nor PROE (p. 265) is given, the initial/estimate values of the moments are computed
as

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
258 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition

Parameters Optional/Reqd. Units Examples

Material name Required -- PNDE C(B) 1.0E10 4
Number density Required particles/cm3 PNDE C(B) 1.0E10 4
Reactor number Optional -- PNDE C(B) 1.0E10 4
Keyword Usage Optional keyword. The default value is value for the
number density is 0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

PNDI Assigns the number density of the particle consisting of the designated material
name to the named inlet stream. The default value is 0. The stream name is
Inlet optional if there is only one inlet.
Property
Parameters Optional/Reqd. Units Examples
Stream name Optional -- PNDI exhaust C(B)
if only 1.0E12
one in-
let.
Material name Required -- PNDI exhaust C(B)
1.0E12
Mass density Required particles/cm3 PNDI exhaust C(B)
1.0E12
Keyword Usage Optional keyword. The default value for the mass
density is 0.
Reactor Models • Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 259
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Honeycomb Monolith Reactor

• Perfectly-stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug-flow Reactor (PFR)

PNUM Set the total number of pressure entries in tables where the gas pressure is varied.
The default is 10. Note that the changes in the pressure are determined on a
Reactor logarithmic scale.
Property
Parameters Optional/Reqd. Units Examples
Number of Required -- PNUM 10
pressures
Keyword Usage Optional keyword. By default, the number of pressures
is 10.
Reactor Models • Mechanism Analyzer

POLN1 Specify intake-side piston pin offset distance (optional).

Parameters Optional/Reqd. Units Examples
Reactor
Property Offset distance Required cm POLN1 0.5
Keyword Usage Optional keyword. Optional for use with OPMV (p. 253)
or OPOC (p. 253). Default value = 0.0.
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

POLN2 Specify exhaust-side piston pin offset distance (optional).

Parameters Optional/Reqd. Units Examples
Reactor
Property Offset distance Required cm POLN2 1.1
Keyword Usage Optional keyword. Optional for use with OPMV (p. 253)
or OPOC (p. 253). Default value = 0.0.
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
260 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
PPRO Reactor pressure profile specified as a function of time for transient 0-D
homogeneous systems or as a function of distance for Plug Flow Reactors.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Profiles Time or Distance Required sec or PPRO 1.0E-4 1.0
value, depending cm
on Reactor Model
Pressure Required atm PPRO 1.0E-4 1.0
Reactor number Optional -- PPRO 1.0E-4 1.0 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, no profile is provided.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

PRDL The Prandlt number used in the generalized heat transfer correlation.
Parameters Optional/Reqd. Units Examples
Reactor
Property Prandlt number Required -- PRDL 0.77
Keyword Usage Optional keyword. By default, the value is 0.7.
Reactor Models • IC HCCI Engine

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 261
Alphabetical Listing of Project Input Keywords

Keyword Definition
• SI Engine Zonal Simulator

PRES The reactor pressure in atmospheres. Depending on the Reactor Model and
problem type, the pressure specified can serve as the pressure constraint (for
Reactor constant-pressure problems), as an initial guess for pressure (for steady-state
Property problems where pressure is a variable), or as the initial reactor pressure (for
transient cases where pressure is a variable). For the Mechanism Analyzer, this is
the bath-gas pressure.
Parameters Optional/Reqd. Units Examples
Reactor pressure Required atm PRES 1.0
Reactor number Optional -- PRES 1.0 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Required keyword in most cases. Optional keyword
only for Mechanism Analyzer, where the default is 1
atm.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
262 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • In previous version, PRMT was an alternate keyword

that allowed pressure input in millitorr units, for 0-D
homogeneous and plug-flow systems only.

• In previous versions, this was PBTH for the

Mechanism Analyzer.

PRMN Minimum mole fraction value applied to the estimated values of the flame
products, when the (default) equilibrium is used to determine product estimates.
Reactor Ignored in the case that PROD2 (p. 264) keywords are present.
Property
Parameters Optional/Reqd. Units Examples
Product fraction Required mole PRMN 1.0E-10
fractions
Keyword Usage Optional keyword. By default, the flame product
fraction is set to 0.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

PRNT Printing control. "PRNT 0" provides printed output for only the solution (plus
sensitivity coefficients and rates-of-production coefficients, when requested).
Output "PRNT 1" provides an additional summary of the iteration path from the solver.
"PRNT 2" includes printing at every stage of the Twopnt solver’s Newton iteration
and time stepping procedure. More printing is sometimes helpful when diagnosing
problems and trying to adjust the input parameters to optimize convergence.
However, since the increased printing requires more function evaluations to show
how the solution is progressing, the computer time increases with increased
printing.
Parameters Optional/Reqd. Units Examples
Print control Required -- PRNT 1
number

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 263
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the print control is set
to 1.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

PROD Estimated values of the gas-phase mole fractions at the far end of the domain
(that is, the deposition surface for CVD reactors or the burned state at
Reactor XEND (p. 361) for Premixed Laminar Flames) or in the middle of the flame (for
Property Opposed-flow Flames). The sum of the product mole fractions should equal to
1.0; if they do not, then a warning message will be printed to the diagnostic
output file and the mole fractions will be normalized so that they do sum to one.
Parameters Optional/Reqd. Units Examples
Species name Required -- PROD H2O 0.5
Mole fraction Required -- PROD H2O 0.5
Keyword Usage Optional keyword. If PROD2 (p. 264) keywords are not
provided, then an equilibrium calculation will be used
to determine the estimated product composition (see
also PRMN (p. 263)).
Reactor Models • Diffusion or Premixed Opposed-flow Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
264 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • Any given species may simultaneously be included

as a reactant (REAC (p. 284)), intermediate
(INTM (p. 225)), and product (PROD2 (p. 264)).

• The PROD2 (p. 264) keywords must be changed as a

set, not individually for a restart run.

• The PROD2 (p. 264) keywords must be changed as a

set, not individually for continuation run.

PROE Assigns the initial (or estimate for steady-state calculations) number density of
the particle consisting of the designated material name. The default value is 0.
Reactor The reactor number is optional. When no reactor number is given, the same initial
Property particle mass density will apply to all reactors in the network. The PROE (p. 265)
keyword must be used in conjunction with the PNDE (p. 258) keyword and is
mutually exclusive to keyword PVFE (p. 273). When both PNDE and PROE are
given, the moments are calculated as

where is the mass of a material name molecule and is the mass density
of the bulk material.
Parameters Optional/Reqd. Units Examples
Material name Required -- PROE C(B) 1.0E-10 1
Mass density Required gm/cm3 PROE C(B) 1.0E-10 1
Reactor number Optional -- PROE C(B) 1.0E-10 1
Keyword Usage Optional keyword. The default value for the mass
density is 0. PNDE keyword required. Cannot be used
with PVFE.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 265
Alphabetical Listing of Project Input Keywords

Keyword Definition
• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

PROI Assigns the mass density of the particle consisting of the designated material
name to the named inlet stream. The default value is 0. The stream name is
Inlet optional if there is only one inlet. The PROI keyword must be used in conjunction
Property with the PNDI (p. 259) keyword and is mutually exclusive to keyword PVFI (p. 274).
Parameters Optional/Reqd. Units Examples
Stream name Optional -- PROI EGR C(B) 1.0E-10
if there
is only
one in-
let.
Material name Required -- PROI EGR C(B) 1.0E-10
Number density Required gm/cm3 PROI EGR C(B) 1.0E-10
Keyword Usage Optional keyword. Must be used with PNDI (p. 259).
Cannot be used with PVFI (p. 274). The default value
for the number density is 0.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• Perfectly-stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug-flow Reactor (PFR)

PS Constant pressure and entropy constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
266 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Notes • SP (p. 307) keyword.is equivalent.

PS- The piston head area to bore area ratio.

BAR Parameters Optional/Reqd. Units Examples
Reactor Ratio of piston Required None PSBAR 1.1
Property head area to bore
area.
Keyword Usage Optional keyword. Default = 1.0.
Reactor Models • IC HCCI Engine

• Multi-zone HCCI Engine

• SI Engine Zonal Simulator

Notes PSBAR should be > 1.0.

PSURF Initial surface coverage on particles by the surface site species in the inlet flow.
Parameters Optional/Reqd. Units Examples
Inlet
Property Stream name Optional -- PSURF inlet1 C(S) 0.1
if there
is only
one in-
let.
Surface species Required -- PSURF inlet1 C(S) 0.1
name
Surface coverage Required -- PSURF inlet1 C(S) 0.1
Keyword Usage Optional keyword
Reactor Models • Honeycomb Reactor

• Opposed-flow Flame

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

PSV Pseudo-velocity for use in modifying the surface species equations for improved
convergence. This pseudo-convection term is incorporated into the surface site
Solver fraction equations in order to convert algebraic equations to differential equations.
The value of the PSV (p. 267) should be small enough such that it has no effect
on the solution results, but large enough to affect the convergence behavior. If

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 267
Alphabetical Listing of Project Input Keywords

Keyword Definition
not supplied, then the unmodified equations are used. The modified equations
are sometimes helpful in reaching steady-state conditions for problems with stiff
surface chemistry (e.g. catalytic combustion), but should not be used if no
convergence problems are encountered. A recommended value to try for
PSV (p. 267) would be about 1/10th of the inlet velocity, but the simulation should
be repeated with smaller or larger values to make sure that it has no effect on
the solution.
Parameters Optional/Reqd. Units Examples
Pseudo-velocity Required cm/sec PSV 10.
Keyword Usage Optional keyword. By default, the value is set to 10*
ATOL (p. 151).
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

PTM_SEC- The number of sections to use for the specified material.

TION_NUM Parameters Optional/Reqd. Units Examples
Reactor Material name Required -- PTM_SECTION_NUM
Property SOOT 30
Number of sections Required -- PTM_SECTION_NUM
SOOT 30
Keyword Usage Required when the Sectional Model is used.
Reactor Models • Opposed-flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Tanh function constant that is used to blend lower and upper bounds of collision
TION_SIZEDEP_A0
efficiency.
Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Required None PTM_SECTION_SIZEDEP_A0
SOOT 5
A0 Required None PTM_SECTION_SIZEDEP_A0
SOOT 5
Keyword Usage Optional keyword. Default size is 7.
Reactor Models • Closed Homogeneous Batch Reactor

• Internal Combustion Engine

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
268 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Perfectly Stirred Reactor (PSR)

• Diffusion or Premixed Opposed Flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Use size-dependent collision efficiency for particles .

TION_SIZEDEP_COLEFF
Parameters Optional/Reqd. Units Examples
Reactor Material name Required None PTM_SECTION_SIZEDEP_COLEFF
Property SOOT
Keyword Usage Optional keyword. Not used by default.
Reactor Models • Closed Homogeneous Batch Reactor

• Internal Combustion Engine

• Perfectly Stirred Reactor (PSR)

• Diffusion or Premixed Opposed Flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Limit diameter for size-dependent collision efficiency.

TION_SIZEDEP_DSTAR
Parameters Optional/Reqd. Units Examples
Reactor Material name Required None PTM_SECTION_SIZEDEP_DSTAR
Property SOOT 13-06
Diameter Required None PTM_SECTION_SIZEDEP_DSTAR
SOOT 13-06
Keyword Usage Optional keyword. No default value is given and must
be specified by user when using size-dependent
collision efficiency. For soot simulation, the value
generally ranges from 10 to 20 nm.
Reactor Models • Closed Homogeneous Batch Reactor

• Internal Combustion Engine

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 269
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Diffusion or Premixed Opposed Flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Hamaker constant for computing potential well depth when using size-dependent
TION_SIZEDEP_HA-
collision efficiency for particles.
MA- Parameters Optional/Reqd. Units Examples
KER
Material name Required None PTM_SECTION_SIZEDEP_HAMAKER
Reactor SOOT 5e-13
Property Diameter Required None PTM_SECTION_SIZEDEP_HAMAKER
SOOT 5e-13
Keyword Usage Optional keyword. Default value is 7e-13 erg.
Reactor Models • Closed Homogeneous Batch Reactor

• Internal Combustion Engine

• Perfectly Stirred Reactor (PSR)

• Diffusion or Premixed Opposed Flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Number of "atoms" in the smallest section for the specified material. When etching
TION_SN0 reactions are present, the number of sectional atoms parameter needs to be
unity. When only growth is present, the user can give some higher value to avoid
Reactor calculations for smaller particles that will never be present. However, this value
Property must not be greater than the number of atoms in the smallest nucleating particle.
Parameters Optional/Reqd. Units Examples
Material name Required -- PTM_SECTION_SN0
SOOT 1
Number of sectional Required -- PTM_SECTION_SN0
"atoms" SOOT 1
Keyword Usage Required when the Sectional Model is used.
Reactor Models • Opposed-flow Flame

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
270 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Geometric spacing factor to be used for sections.

TION_SPA- Parameters Optional/Reqd. Units Examples
CING
Material name Required -- PTM_SECTION_SPACING
Reactor CARBON 2.0
Property Geometric spacing Required -- PTM_SECTION_SPACING
factor CARBON 2.0
Keyword Usage Required when the Sectional Model is used.
Reactor Models • Opposed-flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Thermal conductivity of particle material. This is a required input when any of
TION_TCOND
the flame models are using the Sectional Model with thermophoresis.
Parameters Optional/Reqd. Units Examples
Reactor
Property Material name Required -- PTM_SECTION_TCOND
CARBON 2.0E+05
Thermal Required erg/s-cm-K PTM_SECTION_TCOND
conductivity of CARBON 2.0E+05
"material"
Keyword Usage Required when the Sectional Model with
thermophoresis is used.
Reactor Models • Opposed-flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- User-specified enhancement factor for the growth/etching reactions on particles. This
TION_USER-can be used only with the sectional method. Note that the user-routines library must
BULK- be compiled and linked; see the Chemkin-Pro Application Programming Interface
ROP Manual for details.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 271
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property Material name Required None PTM_SECTION_USERBULKROP
CARBON
Keyword Usage Optional keyword. Not used by default.
Reactor Models • Closed Homogeneous Batch Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

• Perfectly Stirred Reactor (PSR)

• Plug Flow Reactor

• Opposed-flow Flame

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PTM_SEC- Signals that sectional model is to be used. This is a required keyword when the
TION- Sectional Model is used.
AL Keyword Usage Required when the Sectional Model is used.
Reactor Reactor Models • Closed Homogeneous Batch Reactor
Property
• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

• Perfectly Stirred Reactor (PSR)

• Opposed-flow Flame

• Plug Flow Reactor

• Premixed Laminar Burner Stabilized Flame

• Premixed Laminar Burner Stabilized Stagnation Flame

• Premixed Laminar Flame Speed Calculator

PV Constant pressure and volume constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
272 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • VP keyword is equivalent.

PVFE Assigns the initial (or estimate for steady state calculations) number density of
the particle consisting of the designated material name. The default value is 0.
Reactor The reactor number is optional. When no reactor number is given, the same initial
Property particle volume fraction will apply to all reactors in the network. The PVFE keyword
must be used in conjunction with the PNDE (p. 258) keyword and is mutually
exclusive to keyword PROE (p. 265). When both PNDE and PVFE are given, the
moments are calculated as

where is the mass of a material name molecule and is the mass density
of the bulk material.
Parameters Optional/Reqd. Units Examples
Material name Required -- PVFE C(B) 1.0E-10 4
Volume fraction Required cm3 PVFE C(B) 1.0E-10 4
3
/cm
Reactor number Optional -- PVFE C(B) 1.0E-10 4
Keyword Usage Optional keyword. The default value is value for the
volume fraction is 0. PNDE keyword required.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 273
Alphabetical Listing of Project Input Keywords

Keyword Definition
PVFI Assigns the volume fraction of the particle consisting of the designated material
name to the named inlet stream. The default value is 0. The stream name is
Inlet optional if there is only one inlet. The PVFI keyword must be used in conjunction
Property with the PNDI (p. 259) keyword and is mutually exclusive to keyword PROI (p. 266).
Parameters Optional/Reqd. Units Examples
Stream name Optional -- PVFI mixture1 C(B)
if there 1.0E--9
is only
one in-
let.
Material name Required -- PVFI mixture1 C(B)
1.0E-9
Number density Required cm3 PVFI mixture1 C(B)
1.0E-9
/cm3
Keyword Usage Optional keyword. Must be used with PNDI. Cannot be
used with PROI. The default value for the number
density is 0.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Monolith Reactor

• Perfectly-stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug-flow Reactor (PFR)

PVS0 Specify the reference gas viscosity at the reference temperature of the power-law
for viscosity.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Reference gas Required. g/cm-s PVS0 1.716E-4
viscosity at
reference
temperature
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

PVSN Specify the exponent of the temperature ratio term of the power-law for viscosity.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
274 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property Exponent of Required. -- PVSN 0.5
temperature ratio
term
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

PVST Specify the reference temperature of the power-law for viscosity.

Parameters Optional/Reqd. Units Examples
Reactor
Property Reference Required. K PVST 273.15
temperature
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

PWRC The power being supplied to heat the deposition surface or disk. This value is
used only if the disk temperature is being calculated from an energy balance by
Reactor including keyword RADB (p. 283) . See Equation 14.18 of the Chemkin-Pro Theory
Property Manual .
Parameters Optional/Reqd. Units Examples
Power Required cal/(cm PWRC 15.E7
2
⋅
sec)
Keyword Usage Optional keyword. By default, the power is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

PWRW Total power deposition to the plasma.

Parameters Optional/Reqd. Units Examples
Reactor
Property Total power Required Watts PWRW 1000.
deposition
Reactor number Optional -- PWRW 1000. 1
(PSR clusters only)
If no
number
is given,
the value

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 275
Alphabetical Listing of Project Input Keywords

Keyword Definition
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Required keyword.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

QDOT The power being supplied to heat the gas as a spatially distributed Gaussian heat
source. QDOT (p. 276) is the total power, that is, the spatial integral of the heat
Reactor source function. See Equation 14.14 of the Chemkin-Pro Theory Manual .
Property
Parameters Optional/Reqd. Units Examples
Power Required erg/(cm QDOT 1.0E7
2
⋅
sec)
Keyword Usage Optional keyword. By default, the power is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

QDTC The power being supplied to heat the gas as a spatially distributed Gaussian heat
source. QDTC (p. 276) is the total power, that is, the spatial integral of the heat
Reactor source function. See Equation 14.14 of the Chemkin-Pro Theory Manual .
Property
Parameters Optional/Reqd. Units Examples
Power Required cal/(cm QDTC 1.0E7
2
⋅
sec)
Keyword Usage Optional keyword. By default, the power is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

QEXP Specifies the gas chemistry heat release rate that defines the start of the expansion
period. This keyword will take effect only when the gas heat release equation is
Reactor solved (activated by keyword: QRGEQ (p. 281) ).
Property
Parameters Optional/Reqd. Units Examples
heat_release_rate Required cal/sec QEXP 0.5
Keyword Usage Optional keyword. Default is 0.1 cal/sec.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
276 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

QFUN Reactor heat loss will be given as a specified function of time (for 0-D
homogeneous reactors) or as a function of distance (for Plug Flow Reactors),
Reactor through a user-programmed subroutine. FUNCTION PSQFUN (LENIQ, LENRQ,
Property IQFUN, RQFUN) must be provided to specify the heat loss and linked to the
User application program. See the Application Programming Interface Manual for
Subroutine details on how to work with user subroutines.
Keyword Usage Optional keyword. By default, the value there is no
heat loss from the reactor. The units returned from the
user subroutine must be in erg/sec. See also
QPRO (p. 279).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• SI Engine Zonal Simulator

Notes • See also QPRO (p. 279) as an alternate way to specify

heat-loss as a function of time.

• Keywords QFUN (p. 277), QLOS (p. 278) and

QPRO (p. 279) are mutually exclusive.

QIAGE The time delay to turn on the droplet temperature equation at the beginning of
liquid vaporization to prevent possible convergence issues at the start of injection.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 277
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor When the Droplet Surface T = Core T option is selected, a very large time delay
Property/Model
can force the droplet temperature to be constant, that is, equal to the initial
liquid temperature, throughout the simulation.
Parameters Optional/Reqd. Units Examples
Time Required seconds QIAGE 1.0E-3
Keyword Usage Optional keyword. Default is 0.0 sec.
Reactor Models • Direct Injection Diesel Engine Simulator

QLOS The heat loss or heat flux from the reactor to the external environment at an
optionally specified surface material. The units are for a total heat loss for 0-D
Reactor homogeneous reactors, or for heat flux per area for all channel-flow reactors
Property (Plug Flow Reactor, Honeycomb Reactor, Plasma Plug Flow Reactor, and Shear
Flow Reactors). This option is only relevant when the energy equation is being
solved.
Parameters Optional/Reqd. Units Examples
Material name (for Optional -- QLOS material1 50
0-D homogeneous
and plug-flow If no
reactors only) material
is
specified,
the value
will be
used for
all
materials.
Heat loss or Heat Required cal/sec QLOS 50
flux (depending on or
Reactor Model) cal/cm2-s
Reactor number Optional -- QLOS material1 50 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, there is no heat loss from
the reactor. See also QPRO (p. 279), HTRN (p. 217), and
QFUN (p. 277).
Reactor Models • Closed Homogeneous Batch Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
278 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• Perfectly Stirred Reactor (PSR)

• SI Engine Zonal Simulator

QLSE This is an additional energy loss term for the electrons that may be introduced
to account for inelastic collisional losses that are not already included explicitly
Reactor in the Gas-phase Kinetics reaction mechanism. Energy loss values are specified
Property here as a function of electron temperature and are given per ionization event to
Profiles be consistent with the work of Lee, et al.[12] (p. 369) For example, "QLSE 34800.
100." would represent an electron energy loss of 100 eV/ionization event for an
electron temperature of 34800 K (3.0 eV).
Parameters Optional/Reqd. Units Examples
Energy loss Required eV QLSE 34800. 100.
Electron Required K QLSE 34800. 100.
temperature
Keyword Usage Optional keyword. By default, the additional energy
loss term is 0.0.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

QPRO The heat loss profile or heat flux profile from the reactor to the external
environment at an optionally specified surface material, given as a piece-wise
Reactor linear function of time or distance. Each QPRO (p. 279) entry represents a point
Property in a piecewise-linear profile. The units are for a total heat loss vs. time for 0-D
Profiles homogeneous reactors, or for heat flux per area vs. distance for all channel-flow
reactors (Plug Flow Reactor, Honeycomb Reactor, Plasma Plug Flow Reactor, and
Shear Flow Reactors). This option is only relevant when the energy equation is
being solved.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 279
Alphabetical Listing of Project Input Keywords

Keyword Definition
Time or Distance Required sec or QPRO 1.0E-4 10.0
value (depending cm
on Reactor Model)
Heat loss or Heat Required cal/sec QPRO 1.0E-4 10.0
flux (depending on or
Reactor Model) cal/cm2-sec
Reactor number Optional -- QPRO 1.0E-4 10.0 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, there is no heat loss from
the reactor. See also QLOS (p. 278), HTRN (p. 217), and
QFUN (p. 277).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
280 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
QRGEQ Solve a separate equation that integrates the heat release due to gas-phase
reactions to obtain a more accurate heat-release profile. If this option is not
Output checked, only local heat release rates will be reported at each saved or printed
time steps. Only applicable when you are solving the energy equation with
transient solver.
Parameters Optional/Reqd. Units Examples
Keyword Usage Optional keyword. By default, the heat release
integration equation is not solved.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

QRSEQ Solve a separate equation that integrates the heat release due to surface reactions
to obtain a more accurate heat-release profile. If this option is not checked, only
Output local heat release rates will be reported at each saved or printed time steps. Only
applicable when you are solving the energy equation with transient solver.
Parameters Optional/Reqd. Units Examples
Keyword Usage Optional keyword. By default, the heat release
integration equation is not solved.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 281
Alphabetical Listing of Project Input Keywords

Keyword Definition
QXCO This keyword defines the heat-transfer coefficient and the heat-transfer surface
area for thermal conductive/convective heat flux between the two specified
Recycling reactors in a reactor cluster. The direction of the heat flux will come from the
higher-temperature reactor to the lower-temperature reactor. This keyword is
only relevant when the ENRG (p. 186) keyword is used and when there are multiple
reactors in a cluster.
Parameters Optional/Reqd. Units Examples
Reactor Number Required -- QXCO 3 6 1.0E-3 1000.
Reactor Number Required -- QXCO 3 6 1.0E-3 1000.
Heat-transfer Required cal/(cm2 QXCO 3 6 1.0E-3 1000.
coefficient ⋅ sec ⋅
K)
Heat-transfer Required cm2 QXCO 3 6 1.0E-3 1000.
surface area
Keyword Usage Optional keyword. By default, there is no heat
exchange between reactors.
Reactor Models • Perfectly Stirred Reactor (PSR)

• Plasma PSR

Notes • The order of the two reactor numbers that define

the heat connection is not important.

• This parameter is used in conjunction with the

external surface area (AREAQ (p. 145) or AEXT (p. 136)).

QXRA This keyword defines the thermal emissivity/absorptivity and the heat-transfer
surface area for thermal radiative flux between the two specified reactors in a
Recycling reactor cluster. The direction of the heat flux will come from the
higher-temperature reactor to the lower-temperature reactor. This keyword is
only relevant when the ENRG (p. 186) keyword is used and when there are more
than one reactor in a cluster.
Parameters Optional/Reqd. Units Examples
Reactor Number Required -- QXRA 2 3 0.1 1000.
Reactor Number Required -- QXRA 2 3 0.1 1000.
Emissivity/absorptivity Required -- QXRA 2 3 0.1 1000.
Heat-transfer Required cm2 QXRA 2 3 0.1 1000.
surface area
Keyword Usage Optional keyword. By default, there is no heat
exchange between reactors. Note that the order of the
two reactor numbers that define the heat connection
is un-important.
Reactor Models • Perfectly Stirred Reactor (PSR)

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
282 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Notes • The order of the two reactor numbers that define
the heat connection is not important.

• This parameter is used in conjunction with the

external surface area (AREAQ (p. 145) or AEXT (p. 136)).

RACTV By default, when the gas-phase thermal radiation calculation is on, contributions
from all major radiating species (such as CO2, H2 O, CO, and CH4) will not be
Reactor included. A major radiating species is a species of which the absorption coefficient
Property is available to the application. This keyword allows the user to include the
contribution of a major species in the radiation heat loss calculation.
Parameters Optional/Reqd. Units Examples
Species symbol Required -- RACTV CO
Keyword Usage Optional keyword.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Burner-stabilized Pre-mixed Flame

• Premixed Laminar Flame-speed Calculation

RADB Use an energy balance to determine the disk or susceptor (deposition surface)
temperature. If RADB (p. 283) is specified, TDSK (p. 319) is used as the initial guess
Reactor for the susceptor temperature.
Property
Keyword Usage Optional keyword. By default, the susceptor
temperature is fixed as TDSK (p. 319).
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

RADGS Turns on the radiation heat loss term in the gas energy equation. The optional
model number indicates which thermal radiation model will be employed to
Reactor calculate the radiation intensity.
Property
Parameters Optional/Reqd. Units Examples
Reactor number Required -- RADGS 0
Keyword Usage Currently, the optically-thin limit model is the only
model implemented and hence is the default model.
The model number for the optically-thin limit model
is 0.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Burner-stabilized Pre-mixed Flame

• Premixed Laminar Flame-speed Calculation

RADPT Allows radiative heat loss contribution from particulates associated with the
named material to be included independently.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 283
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property
Material Name Required -- RADPT CO
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Burner-stabilized Pre-mixed Flame

• Premixed Laminar Flame-speed Calculation

RCHG Maximum relative change in the surface site fractions (over one time step) for
which the initial fictitious transient equations that establish the initial surface site
Solver fractions can be considered to have converged to steady state.
Parameters Optional/Reqd. Units Examples
Maximum relative Required -- RCHG 1.0E-3
change
Keyword Usage Optional keyword. By default, the maximum relative
change is set to 1.0E-6.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

RDSK Ratio of the substrate radius to the separation distance between it and the upper
radiating disk. This is used in calculating a surface radiation balance. RRAD (p. 291)
Reactor is used only if the disk temperature is being calculated by including keyword
Property RADB (p. 283) . See Equation 14.18 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Ratio of substrate Required -- RDSK 3.0
Keyword Usage Optional keyword. This is keyword is required only
when RRAD (p. 291) and RADB (p. 283) are included.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

REAC Mole fraction of the reagent gases entering the reactor for an inlet stream or for
the initial conditions in a closed system. For example, REAC fuel1 C2H2 0.5, would
Inlet indicate that acetylene has a mole fraction of 0.5 in the inlet stream named fuel1.
or The sum of all the reactant mole fractions should equal to one. However, if they
Reactor do not the fractions will be normalized so that they do sum to one, and a warning
Property message will be printed to the output file.
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional -- REAC fuel1 C2H2 0.5
(for PSRs and CVD
Reactors only) If there is
no
stream

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
284 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
name
than the
reactant
and mole
fraction
apply to
all
streams.
Species name Required -- REAC C2H2 0.5
Reactant fraction Required mole REAC C2H2 0.5
fractions
Keyword Usage Required keyword, except in cases where an
equivalence ratio option is used ( EQUI (p. 191)).
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • The REAC (p. 284) keywords must be changed as a

set, not individually for a restart run.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 285
Alphabetical Listing of Project Input Keywords

Keyword Definition
• The REAC (p. 284) keywords must be changed as a
set, not individually for continuation run.

RECY For a cluster of reactors (NPSR > 1), specifies recycling or routing of a mass flow
from one reactor to another and the fractional flow associated with this stream.
Recycling
Parameters Optional/Reqd. Units Examples
Reactor Number, Required -- RECY 2 1 0.3
from which the flow
originates
Reactor Number, to Required -- RECY 2 1 0.3
which the flow is
transferred
Percent that will be Required -- RECY 2 1 0.3
recycled from
Reactor 2 back into
Reactor 1
Keyword Usage Optional keyword. By default all flow out of a reactor
in will flow into the next reactor in the series (e.g. RECY
1 2 1.0 and RECY 2 3 1.0 for a three-reactor system). If
recycle loops are defined, then the effective "recycling"
from the upstream into the downstream reactor will
be one minus the sum of the recycle streams out of
the upstream reactor into other reactors.
Reactor Models • Perfectly Stirred Reactor (PSR)

• Plasma PSR

RE- Controls the convergence method used for transient runs. When applied, it uses
LAXC a relaxed scheme whereby the integrator solver tries harder to achieve a solution
at each time, but occasionally may result in increased time to solve your problem
Solver or numerical instabilities. Therefore, you should use this only if your transient
run fails with a "nonlinear solver failed to converge repeatedly" message or you
believe your problem is very stiff, highly nonlinear or discontinuous.
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
286 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

RELT This keyword is used to override the default value for the relative perturbation
in the solution variable used in the determination of the numerically derived
Solver Jacobian.
Parameters Optional/Reqd. Units Examples
Relative Required -- RELT 1.E-15
perturbation
Keyword Usage Optional keyword. By default, the relative perturbation
is set equal to the square root of the unit round-off
error of the machine.
Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

RE- The option may be used when the TRCE (p. 333) option is in effect. Using
OR TRCE (p. 333), the conservation equation for the last species in the gas-phase and
each surface and bulk phase is not solved: the last species concentration (mass
Reactor fraction or site fraction) is chosen so that the fractions sum to one. The
Property REOR (p. 287) option causes TRCE (p. 333) to choose dynamically and locally (at
each mesh point and in each phase) the species of largest concentration and not
solve its conservation equation.
Keyword Usage Optional keyword. By default, the last species in each
phase is chosen.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

RHO1 Mass density before the incident shock.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 287
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property Mass density Required RHO1 1.E-4
gm/cm
3

Keyword Usage Optional keyword. The shock velocity and any two of
temperature, pressure, or density must be specified
for conditions before the incident shock. See also
T1 (p. 315) and P1A (p. 255) .
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

RHO2 Mass density after the incident shock.

Parameters Optional/Reqd. Units Examples
Reactor
Property Mass density Required g/cm RHO2 1.E-4
3

Keyword Usage Optional keyword. Any two of temperature, pressure,

or density must be specified for conditions after the
incident shock. See also T2 (p. 315) and P2A (p. 255) .
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

RHO3 Mass density after the reflected shock.

Parameters Optional/Reqd. Units Examples
Reactor
Property Mass density Required g/cm RHO3 1.E-4
3

Keyword Usage Optional keyword. Any two of temperature, pressure,

or density must be specified for conditions after the
reflected shock. See also T3 (p. 315) and P3A (p. 255) .
Reactor Models • Normal Reflected Shock

RL- This optional keyword is used to turn the real gas model on or off. Setting the
GAS option value to 1 will activate the real gas model if the gas reaction mechanism
contains the real gas data. A value of 0 = turn OFF the real gas model and 1=
Reactor turn ON the model.
Property
Parameters Optional/Reqd. Units Examples
Enabled Required g/cm RLGAS 1
3

Keyword Usage Optional keyword. By default, the real gas model is

turned OFF.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
288 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Flame-Extinction Simulator

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

RL- This optional keyword will activate the selected real gas mixing rule if the real
MIX gas model is turned on (by RLGAS). A value of 0 = use the Van der Waals mixing
rule and 1 = use the pseudocritical method (see Real Gas Data (p. 39)).
Reactor
Parameters Optional/Reqd. Units Examples
Property
Method Required None RLMIX 0
Keyword Usage Optional keyword. By default, the van der Waals
method will be applied.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Flame-Extinction Simulator

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 289
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

ROP Inclusion of this keyword causes the rate-of-production coefficients to be printed

for specified species. The keyword must be followed by one or more names of
Output species. If any ROP (p. 290) keywords are used, all the rate-of-production
coefficients will be computed and written to the XML Solution File (for example,
XMLdata.zip). However, only those specified by the ROP (p. 290) keyword will be
printed in the diagnostic output file. More than one species may be entered per
line. If the line is blank after the ROP (p. 290) keyword, then all rate-of-production
contributions are computed and written to the XML Solution File, but none are
printed.
Keyword Usage Optional keyword. By default, no rate-of-production
values are computed.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • This keyword can be added but not removed from

a continuation run.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
290 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Rates of production can be calculated for other
Reactor Models through the graphical ANSYS
Chemkin-Pro Post-processor

RPM Revolutions per minute of the engine crank arm.

Parameters Optional/Reqd. Units Examples
Reactor
Property Revolutions per Required rpm RPM 1200
minute
Keyword Usage Optional keyword. By default, the rpm is 1500.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

RRAD Ratio of the upper radiating disk radius to the separation distance between it
and the lower substrate. This is used in calculating a surface radiation balance.
Reactor RRAD (p. 291) is used only if the disk temperature is being calculated by including
Property keyword RADB (p. 283) . See Equation 14.18 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Ratio of the upper Required -- RRAD 3.0
radiating disk
Keyword Usage Required keyword only if RADB (p. 283) and
RDSK (p. 284) are included.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

RSHK Inclusion of this keyword designates a reflected shock problem.

Keyword Usage Required keyword. See also ISHK (p. 228).
Problem
Type Reactor Models • Normal Reflected Shock

RSTR Inclusion of this keyword causes ANSYS Chemkin-Pro to read a solution off the
XML Solution File (for example, XMLdata.zip) and begin iteration or integration
Cluster on the current reactor conditions from this solution.
Property
Keyword Usage Optional keyword. By default, a solution is started from
the user-specified conditions and no XML Solution File
is used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 291
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Honeycomb Reactor

• IC HCCI Engine

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

RTIM Relative tolerance for convergence of Newton iteration as it is used in the pseudo
time stepping procedure for steady-state problems employing the Twopnt solver.
Solver Since we are not seeking accuracy in a transient solution, this convergence criteria
typically does not need to be as stringent as for the Newton iteration on the
actual steady-state solution.
Parameters Optional/Reqd. Units Examples
Absolute tolerance Required -- RTIM 1.E-3
Keyword Usage Optional keyword. By default, the relative tolerance is
1.E-4. See also ATIM (p. 149).
Reactor Models • Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
292 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • For a more precise definition, see the description of

RTOL (p. 294).

RTIME Turn on or off solution of the residence-time equation for a plug-flow simulation.
Parameters Optional/Reqd. Units Examples
Reactor
Property String "ON" or "OFF" Required -- RTIME ON
to toggle the
momentum RTIME OFF
equation
Keyword Usage Optional keyword. By default, the residence-time
equation is solved (ON).
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

RTLM A different relative tolerance can be assigned to moment variables in steady-state

calculations. By default, the same relative tolerance given by RTOL (p. 294) is used
Solver for all variables.
Parameters Optional/Reqd. Units Examples
Tolerance Required -- RTLM 1.0E-4
Keyword Usage Optional keyword. By default, the absolute tolerance
is determined by RTOL (p. 294).
Reactor Models • Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

RTLS Relative tolerance used by the transient solver, DASPK, as an indicator of the
accuracy desired in the solution for the sensitivity coefficients only. Generally,
Solver the sensitivity coefficients need not be solved to a great degree of accuracy, so
these tolerances should be lower than the tolerances placed on the physical
variables.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 293
Alphabetical Listing of Project Input Keywords

Keyword Definition
Relative tolerance Required -- RTLS 1.E-2
Keyword Usage Optional keyword. By default, the relative tolerance is
1.E-5.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

RTOL Relative tolerance used by the solver to determine convergence and as an

indicator of the accuracy desired in the physical solution. In general the value of
Solver RTOL (p. 294) roughly corresponds to the number of significant digits that should
be expected from a solution. A typical value should be between 10-3 and 10-6,
which would provide roughly three to six significant digits.
Parameters Optional/Reqd. Units Examples
Relative tolerance Required -- RTOL 1.E-3
Keyword Usage Optional keyword. The default values are:

Open 0-D Reactors run in steady-state mode,

Opposed-flow Flame, Premixed Laminar
Burner-stabilized Flame, Premixed Laminar Flame-speed
Calculation, Shear Flow Reactor: 1.E-4

Normal Incident Shock, Normal Reflected Shock, Plug

Flow Reactor, Partially Stirred Reactor (PaSR), CVD: 1.E-6

Closed 0-D Reactors and Open 0-D Reactors run in

transient mode: 1.E-8

See also ATOL (p. 151).

Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
294 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Opposed-flow Flame

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

SCAT Request the scatter plot of a scalar to be output to the file scatter.plt.
Parameters Optional/Reqd. Units Examples
Output
Scalar (temperature Required -- SCAT CH4
or species name)
Keyword Usage Optional keyword. By default, no scatter plot is printed.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

SCCM The volumetric flow rate into the reactor for an optionally specified inlet stream,
in standard cubic centimeters per minute assuming that the inlet temperature
Inlet is 298.15 K and the inlet pressure is 1 atm unless a different value for
Property TSCCM (p. 335) is provided.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 295
Alphabetical Listing of Project Input Keywords

Keyword Definition
Inlet stream name Optional -- SCCM secondary_air
300
If there is
no
stream
name
than the
volumetric
flow rate
applies to
the
default or
all
defined
streams.
Equivalent Required standard SCCM secondary_air
volumetric flow rate cm 3 300
at standard /min
conditions
Keyword Usage PSRs and PaSRs: Optional keyword. If none of
TAU (p. 317), FLRT (p. 200) / FPRO (p. 202), SCCM (p. 295)
/ SCCMPRO (p. 296) are specified or are nonzero, then
a closed-system is assumed. FLRT (p. 200) / FPRO (p. 202)
or SCCM (p. 295) / SCCMPRO (p. 296) is required for each
INLET (p. 224) stream defined.

Stagnation Flow CVD Reactors: FLRT (p. 200) /

FPRO (p. 202) or SCCM (p. 295) / SCCMPRO (p. 296) or
UINL (p. 343) is required for each inlet stream defined.

Rotating Disk CVD Reactors: Optional keyword.

Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

SCCMPRO Used to specify a transient profile or function of mass flow rate vs. time for an
inlet stream, in standard cubic centimeters per minute assuming that the inlet
Inlet temperature is 298.15 K and the inlet pressure is 1 atm unless a different standard
Property temperature ( TSCCM (p. 335)) is entered. The profile specified will be interpolated
Profiles linearly from the SCCMPRO (p. 296) points provided.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
296 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Inlet stream name Optional -- SCCMPRO purge 0.19
300
If no
stream
name is
given,
the
profile
described
by the
reactant
and mole
fraction is
assumed
to apply
to all
reactors
in a
cluster.
Time Required sec SCCMPRO 0.19 300
(cm
for
flow
reactors)
Equivalent Required standard SCCMPRO 0.19 300
volumetric flow rate cm 3
at standard /min
conditions
Keyword Usage PFRs and Monolith Reactors: Flow specification via
one of VEL (p. 350), VDOT (p. 349), VDOTPRO (p. 349)
SCCM (p. 295) SCCMPRO (p. 296) FLRT (p. 200), or
FPRO (p. 202) is required.

PSRs and PaSRs: Optional keyword. If none of

TAU (p. 317), FLRT (p. 200) / FPRO (p. 202), SCCM (p. 295)
/ SCCMPRO (p. 296) are specified or are nonzero, then
a closed-system is assumed. FLRT (p. 200) / FPRO (p. 202)
or SCCM (p. 295) / SCCMPRO (p. 296) is required for each
INLET (p. 224) stream defined.

Stagnation Flow CVD Reactors: FLRT (p. 200) /

FPRO (p. 202) or SCCM (p. 295) / SCCMPRO (p. 296) or
UINL (p. 343) is required for each inlet stream defined.

Rotating Disk CVD Reactors: Optional keyword.

Reactor Models • Honeycomb Monolith Reactor

• Non-reactive Gas Mixer

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 297
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Perfectly Stirred Reactor (PSR)

• Plasma PFR

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

SCLM Scaling factor for the particles moments (moments method) or number density
(sectional method). A non-unity value for this parameter changes the units of
Reactor the (internal) solution variable for particle moments or number density. For
Property example, setting it to 1.0E+06 results in micro-moles whereas setting it to 1.0E+09
means that it is nano-moles. A value of 1 would mean that the unit should be
moles. A recommended value for typical problems is 1.0E+12. Such scaling helps
preserve the positivity of the solution during numerical computation.
Parameters Optional/Reqd. Units Examples
Scaling factor Required -- SCLM 1.0E+12
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Flame-Extinction Simulator

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Opposed-flow Flame

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• SI Engine Zonal Simulator

• Stagnation Flow Flame Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
298 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
SCLS Scaling factor for the particle surface species concentrations. A non-unity value
for this parameter changes the units of the (internal) solution variable for particle
Reactor surface species. For example, setting it to 1.0E+06 results in micro-moles whereas
Property setting it to 1.0E+09 means that it is nano-moles. A value of 1 would mean that
the unit should be moles. A recommended value for typical problems is 1.0E+12.
Such scaling helps preserve the positivity of the solution during numerical
computation.
Parameters Optional/Reqd. Units Examples
Scaling factor Required -- SCLS 1.0E+12
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Flame-Extinction Simulator

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Opposed-flow Flame

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• SI Engine Zonal Simulator

• Stagnation Flow Flame Simulator

SCOR Flag instructing that the transient solver, DASPK will use staggered corrector
method to solve sensitivity equations. The staggered corrector method is the
Solver sensitivity method that was used in previous versions of ANSYS Chemkin-Pro and
is mainly provided for backwards compatibility. It is generally slower than the
default sensitivity method in Chemkin-Pro (which is the staggered direct method)
but sometimes can be more stable and robust than the staggered direct method.
Keyword Usage Optional keyword. By default, DASPK uses staggered
corrector method to solve sensitivity equations.
Reactor Models • Closed Homogeneous Batch Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 299
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • SCOR (p. 299) can be changed for a continuation run,

but it cannot be removed from one.

SCOV Analyze the coverage dependence of a surface reaction, that is, create a table of
effective reaction rates versus temperature. Surface coverage is assumed to be
Output that of the bath-gas composition. The ALL (p. 143) option is the default and
produces tables for every surface reaction. The NONE (p. 246) option suppresses
output for all of the reactions. If reaction information is desired for only certain
reactions, they may be optionally specified by their number (given in the
Pre-processor output) or by typing an exact duplicate of the reaction expression
(see example input).
Parameters Optional/Reqd. Units Examples
ALL option Option- -- SCOV ALL
al, de-
fault is
ALL
NONE option Option- -- SCOV NONE
al, de-
fault is
ALL
Surface reaction Option- -- SCOV 2 5
number list al, de-
fault is
ALL
Surface reaction Option- -- SCOV
expression al, de- CH(S)+H<=>C(S,R)+H2
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
300 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Reactor Models • Mechanism Analyzer

SENG Inclusion of this keyword causes the calculation of the first-order sensitivity
coefficients, with respect to the gas-phase and surface chemistry rate constants,
Output for the growth rate of all bulk phases. Growth-rate sensitivities will be included
in the printed output and the XML Solution File (for example, XMLdata.zip).
Keyword Usage Optional keyword. By default, no sensitivity coefficients
are computed. See also ASEN (p. 146).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

Notes • This keyword can be added but not removed from

a continuation run.

SENT Calculate and store sensitivity coefficients for gas temperature with respect to
reaction A-factors. See ASEN (p. 146).
Output
Keyword Usage Optional keyword. By default, no sensitivity coefficients
are computed or printed. Same as ASEN TEMP (p. 146).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 301
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

SFAC This keyword specifies that the rates of all surface reactions will be multiplied
(scaled) by the factor SFAC (p. 302). This option is sometimes useful if convergence
Reactor difficulties are encountered due to unusually large reaction rates. The problem
Property would be first solved with artificially reduced reaction rates, which then can be
increased in subsequent continuations or restarts until SFAC (p. 302) is one.
Parameters Optional/Reqd. Units Examples
Multiplier value Required -- SFAC 2.0
Reactor number Optional -- SFAC 2.0 1
(PSR clusters only)
If no
number
is given,
value is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the multiplier value is
set to 1.0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
302 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Stagnation Flow CVD Reactor

SFLR Sometimes during the solution procedure some of the very small gas-phase mass
fractions, surface site fractions, or bulk species fractions may be calculated as a
Solver slightly negative number. No solution component will be allowed to drop below
the floor value specified by SFLR (p. 303).
Parameters Optional/Reqd. Units Examples
Minimum bounds Required -- SFLR -1.E-5
on the solution
variables
Keyword Usage Optional keyword. By default, the minimum bounds
on the solution variables is set to -1.E-4
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

SFMN Set the minimum bounds of the surface species concentration to a slightly
negative number to allow the solver more room to search for a solution.
Solver
Parameters Optional/Reqd. Units Examples
Minimum bound Required -- SFMN -1.0d-06
Keyword Usage Optional keyword. Usable only with Particle Tracking.
Reactor Models • Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

SGMAXIT This controls the maximum number of iterations the segregated solver can take
per step to solve the problem. The default is 100 and you may increase this value
Solver to give the solver greater chance to solve your problem if it is very hard to solve.
Parameters Optional/Reqd. Units Examples
Scaling factor Required -- SGMAXIT 100
Keyword Usage Optional keyword.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 303
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

SG- Absolute tolerance criterion on gas-phase mole fractions in segregated scheme.

TOL Parameters Optional/Reqd. Units Examples
Solver Absolute tolerance Required -- SGTOL 1.0E-10
Keyword Usage Optional keyword. The default value is 1E-10.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

SIDR Turns on the multi-zone SI Engine Zonal simulation with gas-phase chemistry
de-activated. The number of zones is set to 2 by default. SIKN (p. 304) and
Solver SIDR (p. 304) are mutually exclusive.
Parameters Optional/Reqd. Units Examples
Number of zones Required -- SIDR 2
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

SIKN Turns on the multi-zone SI Engine Zonal simulation with gas-phase chemistry
activated. The number of zones is set to 2 by default.SIKN (p. 304) and SIDR (p. 304)
Solver are mutually exclusive.
Parameters Optional/Reqd. Units Examples
Number of zones Required -- SIKN 2
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

SIOA Specifies the crank angle when the SI Engine Zonal Simulator properties will be
saved to the XML solution file.
Reactor
Parameters Optional/Reqd. Units Examples
Property
crank_angle Required degree SIOA 5.1
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

SIZE Use this keyword to set the data block size in bytes for the XML Solution File (for
example, XMLdata.zip). Changing this value may affect the performance of the
Output XML parsing routines in the graphical ANSYS Chemkin-Pro Post-processor.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
304 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Parameters Optional/Reqd. Units Examples
Data block size Required bytes SIZE 10000000
Keyword Usage Optional keyword. By default, the data block size is 10
MB.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 305
Alphabetical Listing of Project Input Keywords

Keyword Definition
SLIP Use the slip velocity model to calculate axial velocity at wall when Knudsen
number is large. The model calculates the axial velocity at wall as
Reactor
where is the characteristic length, is the axial velocity,
Property
is the multiplier, is the tangential momentum accommodation coefficient.
Parameters Optional/Reqd. Units Examples
Multiplier Required -- SLIP 3.0 0.9
Tangential Required -- SLIP 3.0 0.9
momentum
accommodation
coefficient
Keyword Usage Optional keyword. By default, the slip velocity model
is not used.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

SOLU- Controls the underlying solution technique. Previous versions of ANSYS

TION Chemkin-Pro use an older and generally less robust solution method. By default,
solution_technique is set to 1, which means the new and generally more robust
_TECHNIQUE(and for larger mechanisms often faster) technique is used. Setting
Solver solution_technique to 0 uses the older method and you should only use this if
you are having convergence issues with CHEMKIN-Pro and are confident you do
not have any problems with your mechanism or problem specification.
Keyword Usage Optional keyword. By default, SOLUTION_TECHNIQUE
is set to 1.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Multi-Zone HCCI Engine Simulator

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
306 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• SI Engine Zonal Simulator

SP Constant pressure and entropy constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • PS (p. 266) keyword.is equivalent.

SPOS This keyword provides a (small positive) number that will replace any negative
species mass or site fractions. The replacement is made after every successful
Solver sequence of time steps, upon adding mesh points, and on restart or continuation.
SPOS (p. 307) is often helpful in starting difficult problems when the initial guess
is far from the solution. SPOS (p. 307) attempts to force the transient solution
away from nonphysical regions that may otherwise be entered due to bad initial
conditions and badly conditioned systems.
Parameters Optional/Reqd. Units Examples
Species mass Required -- SPOS 1.E-14
fraction
Keyword Usage Optional keyword. By default, no substitution is made
for negative fractions during solution for all Reactor
Models except for Opposed-flow Flames, where the
default value is 1.E-10.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

SQRX A pseudo wall thermal conductivity to allow surface enthalpy production to

"overflow" in the downstream direction. This keyword is useful when the reactor
Solver model fails to converge repeatedly because of stiff surface chemistry and the
reactor wall temperature is not fixed. The overall enthalpy of the reactor is still
conserved because this pseudo wall enthalpy flux is included in the energy
equation.
Parameters Optional/Reqd. Units Examples
Pseudo conductivity Required -- SQRX 0.001

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 307
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, no thermal conduction
in wall is considered.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

SRXN Prints out a table of reaction rates and other pertinent information for a surface
reaction. The ALL (p. 143) option is the default and produces tables for every
Output surface reaction. The NONE (p. 246) option suppresses output for all of the
reactions. If reaction information is desired for only certain reactions, they may
be optionally specified by their number (given in the Pre-processor output) or
by typing an exact duplicate of the reaction expression (see example input).
Parameters Optional/Reqd. Units Examples
ALL option Option- -- SRXN ALL
al, de-
fault is
ALL
NONE option Option- -- SRXN NONE
al, de-
fault is
ALL
Surface reaction Option- -- SRXN 2 5
number list al, de-
fault is
ALL
Surface reaction Option- -- SRXN
expression al, de- CH(S)+H<=>C(S,R)+H2
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

SS- The nominal value of the Stoichiometric Scalar Dissipation Rate (SSDR). The first
DR flamelet will be computed for this value.
Parameters Optional/Reqd. Units Examples
Reactor
Property Nominal value of Required 1/s SSDR 1.0
SSDR
Keyword Usage Optional keyword.
Reactor Models • Diffusion Flamelet Generator

SS- The maximum value of the Stoichiometric Scalar Dissipation Rate (SSDR). After
DR_MAX computing a flamelet for the nominal value (specified by keyword SSDR),

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
308 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
Reactor continuations to SSDR_MAX are done in a number of steps as specified by
Property keyword NSTEP_HIGH.
Parameters Optional/Reqd. Units Examples
Maximum value of Optional 1/s SSDR_MAX 100
SSDR
Keyword Usage Optional keyword.
Reactor Models • Diffusion Flamelet Generator

SS- The minimum value of the Stoichiometric Scalar Dissipation Rate (SSDR). After
DR_MIN computing a flamelet for the nominal value (specified by keyword SSDR),
continuations to SSDR_MIN are done in a number of steps as specified by keyword
Reactor NSTEP_LOW.
Property
Parameters Optional/Reqd. Units Examples
Minimum value of Optional 1/s SSDR_MIN 0.001
SSDR
Keyword Usage Optional keyword.
Reactor Models • Diffusion Flamelet Generator

SSKIP Skip the initial surface site fraction calculation.

Keyword Usage Optional keyword. By default, an initial solution is
Solver
performed to determine the surface site fractions
holding the reagent gas species constant.
Reactor Models • Honeycomb Monolith Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

SS- The maximum number of iterations per steady state search, in the steady-state
MAX- solver TWOPNT. This is the maximum number of iterations that are allowed each
ITER time TWOPNT searches to find the steady state solution. Typically you will not
need to change this maximum because TWOPNT will revert to its time stepping
Solver algorithm and then re-try searching for the steady state.
Parameters Optional/Reqd. Units Examples
Maximum steady Optional -- SSMAXITER 120
state iterations
Keyword Usage Optional keyword. By default, the maximum number
of iterations is 100.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 309
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Planar Shear Flow Reactor

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • SSMAXITER must be >=1.

SS- A pseudo diffusivity for surface species to allow them to diffuse along the wall
RX surface in the downstream direction. This keyword is useful when the reactor
model fails to converge repeatedly because of stiff surface chemistry and the
Solver reactor wall temperature is fixed. The overall mass and element conservations of
the reactor are still satisfied because pseudo surface species fluxes are included
in the surface species equations.
Parameters Optional/Reqd. Units Examples
Pseudo conductivity Required -- SSRX 0.0001
Keyword Usage Optional keyword. By default, no surface species flux
on wall is considered.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

Notes • Typically, the value of SSRX should be kept under

0.01.

SSTT Inclusion of this keyword indicates that the local sensitivity analysis will be
performed instead of the integrated sensitivity analysis for transient or plug-flow
Solver calculations. This may be helpful in speeding up calculations of sensitivity, but
we caution that the local sensitivity is less accurate than the integrated sensitivity.
Keyword Usage Optional keyword. By default, the integrated sensitivity
analysis will be performed for transient calculations
when sensitivity data is requested.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
310 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

Notes • SSTT (p. 310) can be added to a continuation run,

but it cannot be removed from one.

STAG Specify a Stagnation Flow CVD Reactor model.

Keyword Usage Required keyword. See also OMEG (p. 253). If the
Problem
keyword STAG (p. 311) is given and the spin rate
Type
OMEG (p. 253) is nonzero, then this inconsistent input
will generate an error. A stagnation-point flow can also
be specified by using "OMEG 0".
Reactor Models • Stagnation Flow CVD Reactor

STAG- Indicates Burner-stabilized Stagnation Flow problem type.

NA- Keyword Usage Required keyword.
TION
Reactor Models • Premixed Laminar Burner-stabilized Stagnation Flow
_FLAME Flame Simulator
Problem
Type
STCH Parameter to produce a non-uniform grid. For cartesian coordinates the initial
grid location for a node J is X(J)=A*(J-1)**STCH, where A=HITE/(NPTS-1)**STCH,
Reactor HITE (p. 212) is the reactor height, and NPTS (p. 248) is the total number of grid
Property nodes. If STCH=1, a uniform grid is produced. For STCH > 1, the grid is more
tightly spaced at the lower boundary (cartesian-coordinates) or at the outer
boundary ( cylindrical coordinates), and consequently the grid is more widely
spaced at the other boundary.
Parameters Optional/Reqd. Units Examples
Cartesian Required -- STCH 1.2
coordinates
Keyword Usage Optional keyword. By default, the program is set to 1.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

STCK Analyzes the forward and reverse surface reaction’s sticking coefficient, if
applicable. The ALL (p. 143) option is the default and produces tables for every
Output surface reaction with a sticking-coefficient formulation. The NONE (p. 246) option
suppresses output for all of the reactions. If reaction information is desired for
only certain reactions, they may be optionally specified by their number (given
in the Pre-processor output) or by typing an exact duplicate of the reaction
expression (see example input).
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 311
Alphabetical Listing of Project Input Keywords

Keyword Definition
ALL option Option- -- STCK ALL
al, de-
fault is
ALL
NONE option Option- -- STCK NONE
al, de-
fault is
ALL
Surface reaction Option- -- STCK 2 5
number list al, de-
fault is
ALL
Surface reaction Option- -- STCK
expression al, de- CH(S)+H<=>C(S,R)+H2
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

STP0 Initial time step size used by the steady-state solver Twopnt during the initial
calculation for the surface conditions at the inlet.
Solver
Parameters Optional/Reqd. Units Examples
Initial time step Required cm STP0 1.0E-7
Keyword Usage Optional keyword. By default, the initial time step is
1.0E-6.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

STPT The maximum internal time step for the solver in transient calculations.
STPT (p. 312) determines the largest time-step the transient solver can take at
Solver one time and thereby controls the resolution for interpolation of specified
time-profiles.
Parameters Optional/Reqd. Units Examples
Time step Required sec STPT 1.0E-4
Aurora Usage Optional keyword. If not specified, then If either
DELT (p. 174) or DTSV (p. 180) are specified, STPT (p. 312)
is set to the smallest of these values. If neither
DELT (p. 174) nor DTSV (p. 180) are specified, then
STPT (p. 312) is set to the value of the end time divided
by 100.
Reactor Models • Closed Homogeneous Batch Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
312 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [P-S]

Keyword Definition
• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

Notes • See also: DELT (p. 174) and DTSV (p. 180) keywords.

STST The solution will be obtained using a steady-state calculation (with the solver
Twopnt) rather than a transient calculation (using the solver DASPK).
Reactor
Keyword Usage Optional keyword. By default, a steady-state calculation
Property
is performed.
Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • Exclusive toggle with TRAN (p. 332).

SURF Initial values (transient) or estimates (steady-state) for the surface site fraction
values for the surface species on each surface site type (surface phase).
Reactor
Parameters Optional/Reqd. Units Examples
Property
Surface species Required -- SURF Ga(s) 0.001
name
Surface fractions Required site SURF Ga(s) 0.001
fractions
Keyword Usage Optional keyword. By default, the initial or estimated
surface-site fractions are 0.0.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 313
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • The sum of the site fractions should equal one for
each surface site type (phase). However, if they do
not, a cautionary message will be printed and the
site fractions for each surface site type will be
normalized so the sum does equal one.

SVS0 Specify the reference gas viscosity at the reference temperature of the
Sutherland's-law for viscosity.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Reference gas Required. g/cm-s SVS0 1.716E-4
viscosity at
reference
temperature
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

SVSS Specify the Sutherland temperature of the Sutherland's-law for viscosity.

Parameters Optional/Reqd. Units Examples
Reactor
Property Sutherland Required. K SVSS 114.0
temperature
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

SVST Specify the reference temperature of the Sutherland's-law for viscosity.

Parameters Optional/Reqd. Units Examples
Reactor
Property Reference Required. K SVST 273.15
temperature

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
314 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Keyword Usage Optional.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

SYMT Keyword for temperature boundary condition on the upper wall (only used for
non-symmetric cartesian coordinates). The upper wall temperature is set equal
Reactor to the bottom wall temperature if SYMT (p. 315) is specified.
Property
Keyword Usage Optional keyword. By default, an adiabatic top wall is
used.
Reactor Models • Planar Shear Flow Reactor

10.4. Alphabetical Listing of Keywords [T-Z]

Table 10.4: Alphabetical Listing of Keywords [T-Z]

Keyword Definition
T1 Temperature before the incident shock.
Parameters Optional/Reqd. Units Examples
Reactor
Property Temperature Required K T1 300.
Keyword Usage Optional keyword. The shock velocity and any two of
temperature, pressure, or density must be specified
for conditions before the incident shock. See also
P1A (p. 255) and RHO1 (p. 287) .
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

T2 Temperature after the incident shock.

Parameters Optional/Reqd. Units Examples
Reactor
Property Temperature Required K T2 1500.
Keyword Usage Optional keyword. Any two of temperature, pressure,
or density must be specified for conditions after the
incident shock. See also RHO2 (p. 288) and P2A (p. 255)
.
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

T3 Temperature after the reflected shock, given as in the equations.

Reactor Parameters Optional/Reqd. Units Examples

Property Temperature Required K T2 1500.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 315
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. Any two of temperature, pressure,
or density must be specified for conditions after the
reflected shock. See also RHO3 (p. 288) and P3A (p. 255)
.
Reactor Models • Normal Reflected Shock

TAMB Ambient temperature for convective or conductive heat transfer out of the system.
This keyword is only relevant when the energy equation is being solved.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Material name Option- -- TAMB material1 298
al. If no
material
is
specified,
the same
value will
be used
for all
materials.
Ambient Required K TAMB 298
temperature
Reactor number Option- -- TAMB material1 298 1
(PSR clusters only) al. If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. This keyword must be used with
HTC (p. 215) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
316 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Plasma Plug Flow Reactor

• Plug Flow Reactor

TAU The nominal residence time of the gas in the reactor when flow is present.
Parameters Optional/Reqd. Units Examples
Reactor
Property Nominal residence Required sec TAU 1.E-3
time
Reactor number Optional -- TAU 1.E-3 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword usage PSRs: Optional keyword. If none of TAU (p. 317),
FLRT (p. 200) / FPRO (p. 202), SCCM (p. 295) /
SCCMPRO (p. 296) are specified or are nonzero, then a
closed-system is assumed. FLRT (p. 200) / FPRO (p. 202)
or SCCM (p. 295) / SCCMPRO (p. 296) is required for each
INLET (p. 224) stream defined. PaSRs: Optional keyword.
Unless the CLSE (p. 162) keyword is used, any two of
FLRT (p. 200), STPT (p. 312) and reactor volume (
VOL (p. 353)) are required.
Reactor Models • Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

TBND The upper boundary for gas temperature. Setting TBND (p. 317) to the upper limit
of thermodynamic data can prevent the Gas-phase Kinetics Pre-processor from
Solver getting erratic thermal data by extrapolating the fitting polynomials.
Parameters Optional/Reqd. Units Examples
Upper boundary Required K TBND 10000.
Keyword Usage Optional keyword. By default, the upper boundary is
5000.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 317
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Diffusion of Premixed Opposed-flow Flame

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TBTH Set the bath gas temperature in Kelvin. This temperature is used wherever a
single temperature is needed. The default is 298.15 K.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Bath gas Required K TBTH 900.
temperature
Keyword Usage Optional keyword. By default, the bath gas temperature
is 298.15.
Reactor Models • Mechanism Analyzer

TDIF Include thermal diffusion (Soret effect) in the transport calculations.

Keyword Usage Optional keyword. By default, thermal diffusion is not
Reactor
included.
Property
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TDEL Set the temperature increment in all tables where the temperature is varied.
Parameters Optional/Reqd. Units Examples
Reactor
Property Temperature Required K TDEL 200.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
318 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Keyword Usage Optional keyword. By default, the temperature step is
100 K.
Reactor Models • Mechanism Analyzer

TDSK Temperature of the deposition surface. This is a constant value taken as a

boundary condition, unless the keyword RADB (p. 283) is given, indicating that
Reactor the susceptor or disk temperature is calculated from an energy balance. If
Property RADB (p. 283) is specified, TDSK (p. 319) is taken as the initial guess for the susceptor
temperature.
Parameters Optional/Reqd. Units Examples
Surface Required K TDSK 1200
temperature
Keyword Usage Required keyword.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TEBND The upper boundary for electron temperature. Can be useful for preventing
non-plasma solutions in steady state problems.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Upper boundary Required K TEBND 8000
Keyword Usage Optional keyword. By default, the upper boundary is
200000 K (roughly 20 eV).
Reactor Models • Closed Plasma Reactor

• Plasma PSR

• Plasma Plug Flow Reactor

TEIN Electron temperature in the inlet stream. For most cases, there are no free
electrons in the inlet stream, in which case the electron inlet temperature is not
Inlet used.
Property
Parameters Optional/Reqd. Units Examples
Electron Required K TEIN 300.
temperature
Keyword Usage Optional keyword. By default, the electrons have the
same temperature as the inlet gas.
Reactor Models • Plasma PSR

TEMP The reactor gas temperature. Depending on the Reactor Model and problem
type, this is either the user-supplied temperature constraint ( TGIV (p. 322)), an
Reactor initial estimate of the temperature ( ENRG (p. 186)), or the initial reactor
Property temperature (for transient cases). See also TPRO (p. 330).
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 319
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor gas Required K TEMP 1000.
temperature
Reactor number Optional -- TEMP 1000. 1
(PSR clusters only) If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Required keyword.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
320 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Notes • In previous versions, TINI keyword was used for
some Reactor Models.

TEST Specifies an estimate of the equilibrium temperature.

Parameters Optional/Reqd. Units Examples
Reactor
Property Temperature Required K TEST 2000
Keyword Usage Optional keyword. May help convergence to the
equilibrium temperature, or assure an appropriate
equilibrium temperature is calculated when a second,
trivial solution exists (for example, for adiabatic
flame-temperature calculations).
Reactor Models • Chemical and Phase Equilibrium Calculations

TEXP Specifies the average/cylinder temperature that defines the start of the expansion
period. This keyword has a lower priority than QEXP (p. 276) .
Reactor
Parameters Optional/Reqd. Units Examples
Property
temperature Required K TEXP 1150.0
Keyword Usage Optional keyword. Default = 1000K.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

TFAL Analyze the fall-off of a gas-phase reaction with respect to changes in the
temperature, that is, create a table of reaction rates versus temperature at a
Output constant pressure. The pressure and gas composition are assumed to be that of
the bath gas. The ALL (p. 143) option is the default and produces tables for every
gas-phase reaction. The NONE (p. 246) option suppresses output for all of the
reactions. If reaction information is desired for only certain reactions, they may
be optionally specified by their number (given in the Pre-processor output) or
by typing an exact duplicate of the reaction expression (see example input).
Parameters Optional/Reqd. Units Examples
ALL option Option- -- TFAL ALL
al, de-
fault is
ALL
NONE option Option- -- TFAL NONE
al, de-
fault is
ALL
Gas reaction Option- -- TFAL 2 5
number list al, de-
fault is
ALL

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 321
Alphabetical Listing of Project Input Keywords

Keyword Definition
Gas reaction Option- -- TFAL
expression al, de- 2CH3(+M)<=>C2H6(+M)
fault is
ALL
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

TFIX When solving a freely propagating adiabatic flame ( FREE (p. 203)), the problem
is posed in a flame-fixed coordinate system. In this case the flame speed becomes
Reactor an eigenvalue. Therefore, an additional constraint is required. We choose to
Property supply this additional condition by fixing the temperature at one point in the
flame, and this input allows the specification of that fixed temperature. Given
the fixed temperature, the flame position is determined from the initial
temperature profile as specified by the TPRO (p. 330) or TPROF inputs. If the fixed
temperature is not one of the temperatures specified in the input, then a linear
interpolation of the temperature profile to determine the position of TFIX (p. 322)
is used and a mesh point added at that point.
Parameters Optional/Reqd. Units Examples
Temperature Option- K TFIX 500.
al.
Keyword Usage Optional keyword. With TPROF, default is the average
of unburned gas temperature (TUNBURNT) and mixture
equilibrium temperature. With TPRO, the default is the
average of the first and last Temperature profile values.
Reactor Models • Premixed Laminar Flame-speed Calculation

Notes • This keyword can be changed for a restart run.

TGIV Do not solve the gas energy equation, but will instead use a fixed user-supplied
temperature (see TEMP (p. 319)).
Problem
Parameters Optional/Reqd. Units Examples
Type
Reactor number Optional -- TGIV 2
(PSR clusters only) If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
322 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Keyword Usage Optional keyword. Either TGIV (p. 322) or ENRG (p. 186)
must be specified, unless CONP (p. 166), CONV (p. 167),
or COTV (p. 167) problem-types are specified for a
closed system.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can be removed or added for a restart

run.

THIG Set the upper limit of the temperature range (K) in all tables where the
temperature is varied. The default is 1500 K.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Temperature Required K THIG 298.15
Keyword Usage Optional keyword. By default, the high temperature is
1500.
Reactor Models • Mechanism Analyzer

THRM Prints out individual thermodynamics tables for the species in the mechanism.
The default is ALL (p. 143), which generates the tables for all species in the
Output mechanism. The GAS, SUR, and BULK options will cause thermodynamic tables
for only species in the specified phase to be printed. Listing individual species
by their name or by their number (as listed in the Gas-phase Kinetics or Surface
Kinetics Pre-processor output files) will generate thermodynamic tables for the
specified species. The keyword NONE (p. 246) will suppress all of the species
thermodynamic tables.
Parameters Optional/Reqd. Units Examples
ALL option Optional -- THRM ALL

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 323
Alphabetical Listing of Project Input Keywords

Keyword Definition
NONE option Optional -- THRM NONE
GAS option Optional -- THRM GAS
SUR option Optional -- THRM SUR
BULK option Optional -- THRM BULK
Species name Optional -- THRM CH4
Species number Optional -- THRM 3
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

TIFP Calculate the ignition delay as the time when the slope of the temperature profile
reaches its maximum value. You need to use sufficient number of time points to
Output obtain an accurate temperature profile. Only applicable when you are solving
the energy equation with the transient solver.
Keyword Usage Optional keyword. See also TLIM (p. 329) and
DTIGN (p. 178) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• -IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

TIM1 For the steady-state solver, Twopnt, if the Newton method fails to converge,
then the application takes some pseudo time steps in order to bring the current
Solver iterate within the domain of convergence of Newton’s method. This input specifies
how many time steps to take and the initial size of the time step, for the initial
fixed-temperature calculation.
Parameters Optional/Reqd. Units Examples
Number of time Required -- TIM1 50 3.E-7
steps
Initial size of time Required sec TIM1 50 3.E-7
step

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
324 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Keyword Usage Optional keyword. By default, the number of time steps
is 100 and the initial size of the time step is 1.E-6. See
also TIM2 (p. 325) .
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • In previous versions, TIME (p. 326) keyword was used.

TIM2 For the steady-state solver, Twopnt, if the Newton method fails to converge,
then the application takes some pseudo time steps in order to bring the current
Solver iterate within the domain of convergence of Newton’s method. This input specifies
how many time steps to take and the initial size of the time step, when the energy
equation is being solved.
Parameters Optional/Reqd. Units Examples
Number of time Required -- TIM2 50 3.E-7
steps
Initial size of time Required sec TIM2 50 3.E-7
step
Keyword Usage Optional keyword. By default, the number of time steps
is 100 and the initial size of the time step is 1.E-6. See
also TIM1 (p. 324) .
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 325
Alphabetical Listing of Project Input Keywords

Keyword Definition
Notes • This input is only used when ENRG (p. 186) or
ENGE (p. 185) is included.

TIME The total integration time for the transient simulation. If the job is a continuation
run and the keyword CNTT (p. 165) is specified, the final time value will be the
Solver starting time plus the value of TIME (p. 326).
Parameters Optional/Reqd. Units Examples
Total integration Required sec TIME 1.0E-2
time
Keyword Usage Required keyword, except in case of IC HCCI Engine,
where NREV (p. 248) can be specified instead.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • See also CNTT (p. 165) keyword.

TINF Ambient temperature of the external environment, used for certain heat-transfer
options.
Reactor
Parameters Optional/Reqd. Units Examples
Property
ambient Required K TINF 500
temperature
Keyword Usage Shear Flow Reactors: Optional keyword. Only used if
HTRN (p. 217) option is included. By default, the inlet
gas temperature is used for the ambient temperature
( TINL (p. 327)). Premixed and Diffusion Flames: Optional

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
326 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
keyword. Only used if the user subroutine QFUN (p. 277)
is enabled.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

TINL The inlet temperature for an inlet stream.

Parameters Optional/Reqd. Units Examples
Inlet
Property Inlet stream name Optional -- TINL secondary_air
(for PSRs and CVD If there is 400
Reactors only) no
stream
name
than the
inlet
temperature
applies to
all
streams.
Inlet temperature Required K TINL 400
Keyword Usage Required for each inlet stream when then energy
equation will be solved.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • In previous versions, TFUE, TOXI, TINF, and GTMP

keywords were used.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 327
Alphabetical Listing of Project Input Keywords

Keyword Definition
TINL The temperature of the stagnation plane.
Parameters Optional/Reqd. Units Examples
Reactor
Property Stagnation plane Optional -- TINL StagPlane 600
name
If there is
no
stream
name
than the
inlet
temperature
applies to
all
streams.
Stagnation plane Required K TINL 600
temperature
Keyword Usage Required for each stagnation plane when then energy
equation will be solved.
Reactor Models • Burner-stabilized Stagnation Flow Reactor

TION Specified temperature of ions. In this version of the software, there is no separate
energy balance that accounts for ion energy gain above the gas temperature.
Reactor The ions may, however, be much hotter than the neutral species, and this is
Property accounted here as an additional energy loss from the deposited power required
to heat the ions to the assumed temperature.
Parameters Optional/Reqd. Units Examples
Specified Required K TION 11500.
temperature of ions
Reactor number Optional -- TION 11500. 1
(PSR clusters only)
If no
number
is given,
the value
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, the ions have the same
temperature as the neutral gas.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
328 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Plasma PSR

TJAC For the steady-state solver Twopnt, specifies the maximum number of Newton
steps that can be taken in performing the pseudo time-stepping before a new
Solver Jacobian is evaluated. If TJAC=1, then a full Newton method will result.
Parameters Optional/Reqd. Units Examples
Retirement age Required -- TJAC 15
Keyword Usage Optional keyword. By default, the retirement age is set
at 20.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TLIM For all transient problems in which the temperature is allowed to vary, an "ignition
time" is computed, which is defined as the time or distance when the temperature
Output first reaches a value equal to TLIM (p. 329).
Parameters Optional/Reqd. Units Examples
Ignition Required K TLIM 500
temperature
Keyword Usage Optional keyword. See also DTIGN (p. 178) .
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 329
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Plug Flow Reactor

• SI Engine Zonal Simulator

TLOW Set the lower limit of the temperature range (K) in all tables where the
temperature is varied. The default is 300 K.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Temperature Required K TLOW 100.
Keyword Usage Optional keyword. By default, the low temperature is
300 K.
Reactor Models • Mechanism Analyzer

TMAX Maximum temperature for use with profiles defined by the LINE (p. 231) or
PLAT (p. 258) options.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Maximum Required K TMAX 2500.
temperature
Keyword Usage Optional keyword. By default, the maximum
temperature is set at 2200 K.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

TOFF This keyword is used to tell the Twopnt solver to ignore the temperature when
adapting the grid. This can be useful for strained flames, since the temperature
Reactor gradients can be very steep and, without this option, too many points will be
Property placed in the same place without improving the solution. The flame can be well
resolved by basing adaptation only on the species and velocity profiles.
Keyword Usage Optional keyword. By default, the temperature is
considered during adaptation.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TP Constant pressure and temperature constraint.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • PT keyword is equivalent.

TPRO Reactor gas temperature profile specified as a function of time for transient 0-D
homogeneous systems or as a function of distance for channel-flow reactors or
Reactor reactors where there is a constrained temperature. For 1-D steady-state Reactor
Property Models where the energy equation is being solved, TPRO (p. 330) is used to specify
Profiles an initial temperature profile estimate.
Parameters Optional/Reqd. Units Examples

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
330 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Time or Distance Required sec or TPRO 1.0E-4 1000
value, depending cm
on Reactor Model
Gas Temperature Required K TPRO 1.0E-4 1000
Reactor number Optional -- TPRO 1.0E-4 1000 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, no profile is provided.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 331
Alphabetical Listing of Project Input Keywords

Keyword Definition
TPROF Reactor gas temperature profile estimated as a function of distance for flame
speed simulator and pre-mixed burner simulator with the energy equation being
Reactor solved. It uses unburned gas temperature and mixture equilibrium temperature
Property as corresponding upper and lower bounds. When TPROF (p. 332) is used,
user-specified values of estimated center position (XCEN (p. 361)), estimated zone
width (WMIX (p. 358)), and optional temperature constraint (TFIX (p. 322)) are
ignored and pre-defined values are used. When TPROF (p. 332) is used with no
NPTS (p. 248), a default non-linear12-point grid is initialized, while TPROF (p. 332)
with NPTS (p. 248) initializes a linear NPTS-point grid.
Keyword Usage Optional keyword.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

TPRO- Choice for the initial temperature profile. Integer n can be 1 or 2. Option 1 means
FILE_n a dumped energy profile (that is, all internal grid-points at specified maximum
temperature) and option 2 means a linear profile from the boundary to grid-point
Reactor where mixture fraction value is stoichiometric.
Property
Keyword Usage Required keyword. The default value is TPROFILE_1.
Reactor Models • Diffusion Flamelet Generator

TRAD Temperature of a radiating disk located above and parallel to the substrate, used
in calculating a surface radiation balance. A hot radiating disk may be included
Reactor in addition to a cool "wall" ( TWAL (p. 341)), to represent, for example, a burner
Property inlet. The geometry and location of the radiating disk are controlled by keywords
RDSK (p. 284) and RRAD (p. 291). TRAD (p. 332) is used only if the disk temperature
is being calculated by including keyword RADB (p. 283) . See Equation 14.18 of
the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Temperature of a Required K TRAD 2500.
radiating disk
Keyword Usage Optional keyword. By default, the temperature of a
radiating disk is 1000 K.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TRAN Perform a transient calculation instead of a steady-state calculation. Forflame

simulators, this input also specifies how many time steps to take and the initial
Solver size of the time step. Perform a transient calculation (with the solver DASPK)
instead of a steady-state calculation (using the solver Twopnt).
Keyword Usage Required keyword for Closed Homogeneous Batch
Reactor, Closed Plasma Reactor, and the IC HCCI
Engine. Otherwise, a steady-state calculation is
performed by default.
Reactor Models • Closed Homogeneous Batch Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
332 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

• Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• SI Engine Zonal Simulator

Notes • See also STST (p. 313).

TRAN Prints out the transport database properties (intermolecular potential parameters)
for each gas-phase species in the mechanism. This feature also expands the
Output thermo table to create a table of transport properties as a function of temperature.
The NONE (p. 246) option turns off printing of this table. The Transport
Pre-processor must have been run successfully, unless the NONE (p. 246) option
is used.
Parameters Optional/Reqd. Units Examples
ALL option Optional -- TRAN ALL
NONE option Optional -- TRAN NONE
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

TRCE Including this keyword causes the calculation to be run by setting the mass
fraction of the last-named Gas-phase Kinetics gas-phase species (or when
Reactor REOR (p. 287) is used, the species with the largest concentration) to be one minus
Property the sum of the mass fractions of the other species. A conservation equation is
not solved for the last (or largest-concentration) species.
Keyword Usage Optional keyword. By default, correction velocity
formalism is used.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 333
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • This keyword can be removed or added for a restart

run.

TRES Assigns a new initial time for a calculation that starts using the solution read
from an XML Solution File.
Restart
Parameters Optional/Reqd. Units Examples
Initial time Required sec TRES 0.0
Keyword Usage Optional keyword. By default, the value of time found
on the XML Solution File will be used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• IC HCCI Engine

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

TRMAX- The maximum number of iterations time step in TWOPNT's time stepping
ITER algorithm. If TWOPNT exceeds this maximum, then it will cut its time step and
try again. You may occasionally need to use this option is the time stepping
Solver algorithm is having difficulty solving your problem.
Parameters Optional/Reqd. Units Examples
Maximum iterations Optional -- TRMAXITER 50
per time step
Keyword Usage Optional keyword. By default, the maximum number
of iterations is 25.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
334 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • TRMAXITER must be >=1.

TRST Tells the application which time value in an XML Solution File to use for the initial
conditions of the current calculation.
Restart
Parameters Optional/Reqd. Units Examples
Time value Required sec TRST 1.0E-5
Keyword Usage Optional keyword. By default, the last time value found
on the XML Solution File will be used.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

TS Constant entropy and temperature constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • ST keyword is equivalent.

TSCCM Sets the standard reference temperature used to define the flow rate when it is
input in standard cubic centimeters per minute (sccm), that is, when SCCM (p. 295)
Inlet or SCCMPRO (p. 296) keywords are used.
Property
Parameters Optional/Reqd. Units Examples
Standard Required K TSCCM 300
temperature

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 335
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the reference
temperature is set to 298.15 K.
Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TS- The maximum liquid/droplet temperature allowed to prevent issues from liquid
FAC property evaluation. This maximum temperature value is specified as a fraction
of the lowest critical temperature of the liquid component.
Reactor
Parameters Optional/Reqd. Units Examples
Property/Model
Temperature Required K TSFAC 5.0
change
Keyword Usage Optional keyword. Default is 1 K.
Reactor Models • Direct Injection Diesel Engine Simulator

TS- This keyword allows an optional specification of a spline-fit surface temperature

PL profile of the lower wall for planar non-symmetric cases or otherwise the surface
temperature profile of the upper wall. The data point describing the surface
Reactor
temperature profile is formatted as an pair. There is a TSPL (p. 336) keyword
Property
Profiles line for each desired pair. The coordinates of each TSPL (p. 336) line must
be given in ascending order. A spline fit is used to interpolate between points.
Parameters Optional/Reqd. Units Examples
coordinate Required cm TSPL 0.1 973
coordinate Required K TSPL 0.1 973
Keyword Usage Optional keyword. By default, for symmetric cases
default is specified constant temperature; for
non-symmetric cases the wall is adiabatic.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

Notes • See also: TPRO (p. 330).

TS- The temperature of the surfaces in the reactor. Use only if you want the surface
RF temperature, which controls the surface chemistry rates, to be different than the
gas temperature.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Material (for 0-D Optional -- TSRF WAFER 1200.
homogeneous and If not

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
336 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
plug-flow reactors specified,
only) then the
temperature
is the
same for
all
materials.
Surface Required K TSRF 1200.
temperature
Reactor number Optional -- TSRF 1200. 1
(PSR clusters only) If no
number
is given,
the value
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Closed Homogeneous, PSRs, and Plug Flow Reactors:
Optional keyword. If not specified, the surface
temperature is assumed to be the same as the gas
temperature. Shear Flow Reactors: Required keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

Notes • In previous versions, STMP keyword was used.

TSTAU An artificial damping factor to control how the droplet temperature approaches
the maximum temperature value. A large damping factor will result in a smooth

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 337
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor droplet temperature profile as it rises towards the maximum value. The damping
Property/Model
factor value must be greater than 1K.
Parameters Optional/Reqd. Units Examples
Temperature Required K TSTAU 5.0
change
Keyword Usage Optional keyword. Default is 1 K.
Reactor Models • Direct Injection Diesel Engine Simulator

TSTP Initial time step used for integration of the fictitious transient equations used to
determine an initial set of surface site fractions for the plug-flow simulation.
Solver Steady-state is assumed to be reached when there is no significant change in
the surface site fractions over the course of one time step (see RCHG (p. 284) ).
Parameters Optional/Reqd. Units Examples
Initial time step Required cm TSTP 0.1
Keyword Usage Optional keyword. By default, the initial time step is 1.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

TSTR This keyword is valid when using the XMLI (p. 363), XMLS (p. 364) or RSTR (p. 291)
option, when the XML Solution File used for initialization or restart contains
Cluster transient data. In this case, select the values to use in initialization or restart as
Property those corresponding to the time that is closest to (greater than or equal to) the
specified time.
Parameters Optional/Reqd. Units Examples
Time Required sec TSTR 0.01
Keyword Usage Optional keyword. By default, uses the data from the
last time-step found in the XML Solution File.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
338 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

TSTR Starting time for the simulation.

Parameters Optional/Reqd. Units Examples
Solver
Time Required sec TSTR 0.01
Keyword Usage Optional keyword. By default, the starting time is 0.0
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

TSUM Controls the printing of summary tables for the thermodynamic functions at the
bath gas conditions (see TBTH (p. 318), PRES (p. 262), and XBTH (p. 361)). There are
Output three sets of thermodynamic tables: one for the species, one for the gas reactions,
and one for the surface reactions. The last three options turn on each table
individually. The default is ALL (p. 143), which will print all three thermodynamic
tables. They may all be suppressed with NONE (p. 246).
Parameters Optional/Reqd. Units Examples
ALL option Optional -- TSUM ALL
NONE option Optional -- TSUM NONE
SPECIES option Optional -- TSUM SPECIES
GAS option Optional -- TSUM GAS
SUR option Optional -- TSUM SUR
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 339
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Models • Mechanism Analyzer

TSWH Defines when the calculation will be switched from TGIV (p. 322) to ENRG (p. 186)
with Woschni correlation as the heat transfer model. The default value is 0 sec
Reactor (always use energy equation).
Property
Parameters Optional/Reqd. Units Examples
Time in seconds Required sec TSWH 0.001
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulation

TTIM The solution will be obtained with pressure and temperature given as specified
functions of time through a user-programmed subroutine. The SUBROUTINE
Reactor PSTEMPT (TIME, LOUT, TEMP, PA) must be provided to specify the temperature
Property and linked to the application program. See the Application Programming Interface
Manual for information on how to work with user subroutines.
Keyword Usage Optional keyword. By default, temperature and pressure
will be specified by keyword. See also TPRO (p. 330)
and PPRO (p. 261).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

Notes • See also TPRO (p. 330) and PPRO (p. 261) as alternative
ways to specify temperature and pressure as
functions of time.

TUN- Unburned gas temperature.

BURNT Parameters Optional/Reqd. Units Examples
Reactor Unburned gas Required K TUNBURNT 300.0
Property temperature
Keyword Usage Required keyword.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

TV Constant volume and temperature constraints.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
340 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Problem Keyword Usage Optional keyword. Exactly one problem-type keyword
Type must be included.
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • VT keyword is equivalent.

TWAB Absolute error tolerance used by the steady-state Twopnt solver in the initial
calculation at the inlet boundary.
Solver
Parameters Optional/Reqd. Units Examples
Absolute error Required -- TWAB 1.0E-5
tolerance
Keyword Usage Optional keyword. By default, the absolute error
tolerance is 1.0E-13.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

TW- Temperature of a neighboring "wall" used in calculating a surface radiation

AL balance. This value is used only if the disk temperature is being calculated by
including keyword RADB (p. 283) . See Equation 14.18 of the Chemkin-Pro Theory
Reactor Manual .
Property
Parameters Optional/Reqd. Units Examples
Wall temperature Required K TWAL 850.0
Keyword Usage Optional keyword. By default, the wall temperature is
500 K.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

TW- Specifies print level for the initial steady-state solution of the inlet boundary by
PR the Twopnt solver.
Parameters Optional/Reqd. Units Examples
Output
Print level Required -- TWPR 0
Keyword Usage Optional keyword. By default, the print level is set at
22.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

TWRE Relative error tolerance used by the steady-state Twopnt solver in the initial
calculation at the inlet boundary.
Solver
Parameters Optional/Reqd. Units Examples
Relative error Required -- TWRE 1.0E-10
tolerance

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 341
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the relative error
tolerance is 1.0E-4.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

TWST Number of time steps before trying another Newton step, used by the steady-state
Twopnt solver in the initial calculation at the inlet boundary.
Solver
Parameters Optional/Reqd. Units Examples
Number of time Required -- TWST 50
steps
Keyword Usage Optional keyword. By default, the number of time steps
is set at 100.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

UFAC Factor by which to multiply the time step in the steady-state Twopnt ’s pseudo
time stepping procedure when the number of time steps at the current step size
Solver reaches the number specified by IRET (p. 227).
Parameters Optional/Reqd. Units Examples
Multiply factor Required -- UFAC 2.2
Keyword Usage Optional keyword. By default, the multiplication factor
is set to 2.0.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

UIGN Use the ignition delay time definition given in the user routine PSIGNT. Only
applicable when you are solving the energy equation with transient solver. See
Output, the Application Programming Interface Manual for details on how to work with
User user subroutines.
Subroutine
Parameters Optional/Reqd. Units Examples
Keyword Usage Optional keyword.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Monolith Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
342 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• IC HCCI Engine

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• SI Engine Zonal Simulator

UINL The axial velocity at the inlet boundary. If the rotations rate OMEG (p. 253) is zero,
or if the STAG (p. 311) option is used, then UINL (p. 343) is no longer optional, but
Reactor must be given to specify the problem.
Property
Parameters Optional/Reqd. Units Examples
Axial inlet velocity Required cm/sec UINL 23.6
Keyword Usage Diffusion or Premixed Opposed-flow Flames: Required
keyword for each inlet stream. Rotating Disk CVD
Reactor: Optional keyword. The velocity at the outer
domain is calculated as a part of the solution. However,
using the keyword UINL (p. 343), one may impose this
velocity upon the solution. By default, the axial inlet
velocity is 0. Stagnation Flow CVD Reactor: Required
keyword.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Notes • In previous versions: UINF, VFUE, or VOXI keywords

were used.

UP- Reactor inlet profiles will be given by a user-programmed subroutine. SUBROUTINE

ROF CRUPROF must be provided to specify the inlet profiles of all variables and linked
to the application program. See the Application Programming Interface Manual
Reactor for details on how to work with user subroutines.
Property,
Keyword Usage Optional keyword. By default, a uniform inlet profile is
User
used for all variables except axial velocity. The axial
Subroutine
velocity profile is uniform in the Planar Shear Flow
Reactor model and is parabolic (or fully developed) in
the Cylindrical Shear Flow Reactor model.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 343
Alphabetical Listing of Project Input Keywords

Keyword Definition
UREF For the IC HCCI Engine ( ICEN (p. 219)), the heat transfer model ( ICHT (p. 220))
evaluates viscosity and thermal conductivity using the instantaneous temperature
Reactor and pressure inside the cylinder. The UREF (p. 344) keyword is a flag that instructs
Property the heat transfer model to use transport properties evaluated at the initial
condition instead. UREF (p. 344) is turned off by default therefore it must be added
to old input files in which keyword ICHT (p. 220) is used to reproduce the old
results.
Keyword Usage Optional keyword. By default, properties are evaluated
using local conditions.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

USE Uses an initial non-uniform grid based on points specified in the estimated
temperature profile (TPRO or TPROF).
_TPRO_GRID
Keyword Usage Optional keyword.
Reactor
Property Reactor Models • Premixed Laminar Burner-Stabilized Flame

• Premixed Laminar Flame-Speed Calculation

USEP For use with XMLI, XMLS, or RSTR, to override the values of pressure found on
the XML Solution File used for restart or initialization with those specified in the
Cluster user input file.
Property
Keyword Usage Optional keyword. By default, the program uses the
pressure from the XML Solution File.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
344 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

USET For use with XMLI (p. 363), XMLS (p. 364), or RSTR (p. 291), override the values of
temperature found on the XML Solution File used for restart or initialization with
Cluster those specified in the user input file.
Property
Keyword Usage Optional keyword. By default, the program uses the
temperature from the XML Solution File.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 345
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • In previous versions, USTG keyword was used.

USEV This keyword is valid when using XMLI (p. 363) or the RSTR (p. 291) options. When
this keyword is included, it overrides the values of velocity or flow-rate found on
Restart the XML Solution File used for restart or initialization with those specified in the
user input file.
Keyword Usage Optional keyword. By default, the program uses the
velocity or flow-rate from the XML Solution File.
Reactor Models • Honeycomb Reactor

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

USEV When using XMLI (p. 363), XMLS (p. 364), or RSTR (p. 291), overrides the values of
velocity or flow-rate found on the XML Solution File used for restart or initialization
XMLI with those specified in the user input file.
Keyword Usage Optional keyword. By default, the program uses the
velocity or flow-rate from the XML Solution File.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
346 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

US- Specification of a reactor inlet stream using a user-programmed subroutine. Use

RIN of USRIN requires that a user routine SUBROUTINEUSRINLET (LIUIN, IINWRK, LRUIN,
RINWRK, INAME, KNAMES, FLRT, TINL, TEIN, XIN) is written and linked to the
Inlet application program. Calls to this routine will be used to obtain the corresponding
Property flow rate ( FLRT (p. 200)), inlet temperature ( TINL (p. 327)), engine-out electron
temperature ( TEIN (p. 319)), and composition ( REAC (p. 284)). See the Application
Programming Interface Manual for more information on how to work with user
subroutines.
Parameters Optional/Reqd. Units Examples
Stream Required -- USRIN engineout 2
Reactor number Option- -- USRIN engineout 2
(PSR clusters only) al, if not
defined,
then re-
actor #1
is as-
sumed.
Keyword Usage Optional keyword. By default, streams are defined using
the INLET (p. 224) and related keyword.
Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

Notes • See User Supplemental Programming of the

Application Programming Interface Manual for
details.

UTRN Use the mixture average transport properties defined in user-programmed routine
CRUTRANS (for Shear Flow reactors), OPUTRANS (for Opposed-flow Flame
Reactor Simulator) or PRUTRANS (for Premixed Laminar Flame or Flame-speed Calculation).
Property, See the Application Programming Interface Manual for details on how to work
User with user subroutines.
Subroutine

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 347
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, transport properties will
be calculated based on the fundamental transport
properties provided in the chemistry set.
Reactor Models • Cylindrical Shear Flow Reactor

• Opposed-flow Flame Simulator

• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

UWGT Grid refinement weighting factor for the axial velocity. A value greater than 1
will increase the grid resolution outside of the reacting zone/wall region to
Reactor improve the accuracy of velocity solutions near the inlet region.
Property
Parameters Optional/Reqd. Units Examples
Weighting Factor Optional -- UWGT 2.0
Keyword Usage Optional keyword. Default value is 1.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

VCPRO The cylinder volume is given by a series of CA-volume data points prepended by the
keyword VCPRO. The CA data values must be monotonically ascending and must span
Reactor from the starting crank angle to the ending crank angle. The volume data must be
Property positive.
Parameters Optional/Reqd. Units Examples
CA Required degree VCPRO -165.0 35.14
Volume Required cm3 VCPRO -165.0 35.14
Keyword Usage Optional keyword (required to turn ON this option).
Reactor Models • Direct Injection Diesel Engine Simulator

• IC HCCI Engine

• Multi-Zone HCCI Engine

• SI Engine Zonal Simulator

VCOR Including this keyword causes the calculation to be run using a correction velocity
to ensure mass conservation, that is, the sum of the diffusion fluxes is zero. See
Reactor Equation 14.11 of the Chemkin-Pro Theory Manual . If VCOR (p. 348) is not used,
Property then TRCE (p. 333) is in effect.
Keyword Usage Optional keyword. By default, correction velocity is not
used.
Reactor Models • Cylindrical Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
348 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Planar Shear Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

VDOT Inlet volumetric flow rate.

Parameters Optional/Reqd. Units Examples
Inlet
Property Inlet volumetric Required cm 3 VDOT 100
flow rate /sec
Keyword Usage Optional keyword. Either VDOT (p. 349) or VEL (p. 350)
must be specified, unless this is a restart run. PFRs and
Monolith Reactors: Flow specification via one of
VEL (p. 350), VDOT (p. 349), VDOTPRO (p. 349)
SCCM (p. 295) SCCMPRO (p. 296) FLRT (p. 200), or
FPRO (p. 202) is required.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

VDOTPRO Specifies a transient profile or function of mass flow rate vs. independent variable
(time or position) for an inlet stream, in cubic centimeters per minute. The profile
Inlet specified will be interpolated linearly from the VDOTPRO points provided.
PropertyProfiles
Parameters Optional/Reqd. Units Examples
Inlet stream name Optional - VDOTPRO purge 0.19
If no 300
stream
name is
given,
the
profile
described
is
assumed
to apply
to all
reactors
in a
cluster.
Time (Distance for Required sec VDOTPRO purge 0.19
flow reactor) (cm 300
for

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 349
Alphabetical Listing of Project Input Keywords

Keyword Definition
flow
reactor)
Equivalent Required cm 3 VDOTPRO purge 0.19
volumetric flow rate /min 300
Keyword Usage PFRs and Monolith Reactors: Flow specification via
one of VEL (p. 350), VDOT (p. 349), VDOTPRO
SCCM (p. 295) SCCMPRO (p. 296) FLRT (p. 200), or
FPRO (p. 202) is required. PSRs and PaSRs: Optional
keyword. If none of TAU (p. 317),
FLRT (p. 200)/FPRO (p. 202),
SCCM (p. 295)/SCCMPRO (p. 296), or
VDOT (p. 349)/VDOTPRO are specified or are nonzero,
then a closed-system is assumed.
FLRT (p. 200)/FPRO (p. 202),
SCCM (p. 295)/SCCMPRO (p. 296), or
VDOT (p. 349)/VDOTPRO is required for each
INLET (p. 224) stream defined. Stagnation Flow CVD
Reactors: FLRT (p. 200)/FPRO (p. 202),
SCCM (p. 295)/SCCMPRO (p. 296) or UINL (p. 343) is
required for each inlet stream defined. Rotating Disk
CVD Reactors: Optional keyword.
Reactor Models • Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

• Plug Flow Reactor (PFR)

• Plasma PFR

• Honeycomb Monolith Reactor

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

VEL The gas-phase velocity at the inlet (for plug-flow reactors) or the maximum gas
velocity at the inlet (for shear-flow reactors).
Inlet
Parameters Optional/Reqd. Units Examples
Property
Velocity Required cm/sec VEL 15
Keyword Usage Plug Flow Reactors: Optional keyword. Either
VDOT (p. 349) or VEL (p. 350) must be specified, unless
this is a restart run. Shear Flow Reactors: If the
problem is in cartesian coordinates, then the average
velocity equals two-thirds of the maximum velocity of
the parabolic velocity profile. In cylindrical coordinates,
the average velocity is half of the maximum velocity.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
350 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
If the keyword BLTK (p. 155) is given, a flat velocity
profile will be used, that is, everywhere the velocity
will be set equal to VEL (p. 350) except within a distance
BLTK (p. 155) of the wall.
Reactor Models • Cylindrical Shear Flow Reactor

• Honeycomb Reactor

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

VELPRO Flow velocity along the distance of a plug reactor.

Parameters Optional/Reqd. Units Examples
Reactor
Property Distance value Required cm VELPRO 1.0 10.0
Velocity Required cm/sec VELPRO 1.0 10.0
Keyword Usage Optional keyword. By default, no profile is provided.
Reactor Models • Plug Flow Reactor

VF- The fraction of fuel vapor to be retained in the spray parcel after vaporization. If
FAC the bulk gas and the spray parcels are traveling at different directions and speeds,
a large portion of the fuel vapor could be pushed out of its originating spray
Reactor parcel. This vaporization rate model parameter can be used to improve the low
Property vaporization rate issue of fuel components with high boiling point. Reducing the
value of this parameter will increase the vaporization rate. This model parameter
should have a value between 0 and 1 inclusive and will be applied to all injections
of the same DI engine simulation.
Parameters Optional/Reqd. Units Examples
Retention fraction Optional -- VFFAC 0.0
Keyword Usage Optional keyword. By default, the vapor retention
fraction is set to 0.01.
Reactor Models • Direct Injection Diesel Engine Simulator

VH Constant volume and enthalpy constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

VIS Viscosity of the inlet gas mixture.

Parameters Optional/Reqd. Units Examples
Inlet
Property Viscosity Required g/(cm VIS 0.01
⋅ sec)

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 351
Alphabetical Listing of Project Input Keywords

Keyword Definition
Keyword Usage Optional keyword. By default, the viscosity is 0, that is,
viscous drag is neglected.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

Notes • A poise is equivalent to g/(cm ⋅ sec).

VISC Viscosity of the mixture at 300 K. Required input for boundary layer corrections.
Parameters Optional/Reqd. Units Examples
Reactor
Property Viscosity at 300 K Required g/(cm VISC 2.65E-4
⋅ sec)
Keyword Usage Optional keyword. By default, the viscosity is not set.
This keyword is required for boundary layer corrections.
Reactor Models • Normal Incident Shock

VOL The volume of the reactor. In multi-zone models, users can enter zone volume
fractions rather than exact zone volumes. The software will calculate the initial
Reactor cylinder volume, normalize the volume fractions, and compute the exact zone
Property volumes at the start of simulation. VOL (p. 353) is used to give Zone volumes and
Zone volume fractions.
Parameters Optional/Reqd. Units Examples
Volume Required cm 3 VOL 1200
Reactor number Optional -- VOL 1200 1
(PSR clusters only) If no
number
is given,
the
keyword
is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, volume is required input
for all PSRs unless
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
352 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

VOL The fraction of the total volume inside the cylinder for each zone in a Multi-Zone
HCCI Engine model.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Zone volume Required -- VOL 0.15 4
fraction
Zone number Required -- VOL 0.15 4
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

VOL The initial specific volume of the gas mixture.

Parameters Optional/Reqd. Units Examples
Reactor
Property Specific volume of Required cm 3/g VOL 1200
the gas mixture
Keyword Usage Optional keyword. The user must specify two state
variables and the composition to define the initial
mixture.
Reactor Models • Chemical and Phase Equilibrium Calculations

VOLC Engine cylinder clearance volume.

Parameters Optional/Reqd. Units Examples
Reactor
Property Engine cylinder Required cm 3 VOLC 2.0
clearance volume
Keyword Usage Optional keyword. Any two of VOLC (p. 353),
VOLD (p. 353), or CMPR (p. 163) must be specified.
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

VOLD Engine displacement volume, or the volume swept by the piston during
compression.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Displacement Required cm 3 VOLD 2.0
volume
Keyword Usage Optional keyword. Any two of VOLC (p. 353),
VOLD (p. 353), or CMPR (p. 163) must be specified

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 353
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Models • IC HCCI Engine

• SI Engine Zonal Simulator

VPARI Initial volume of a single spray parcel.

Parameters Optional/Reqd. Units Examples
Reactor
initial parcel vol
Property/Model Required cm3 VPARI 5.0
Keyword Usage Required keyword.
Reactor Models • Direct Injection Diesel Engine Simulator

VP- Specify how the droplet surface temperature is determined. If VPMOD=0: uniform
MOD droplet temperature model, that is, the droplet surface temperature is the same
as the droplet core temperature. If VPMOD=1: two temperature model; the droplet
Reactor surface temperature is solved by the energy conservation equation at the droplet
Property/Model
surface.
Parameters Optional/Reqd. Units Examples
Surface Required -- VPMOD 1
temperature model
Keyword Usage Optional keyword. Default: the uniform temperature
model is used.
Reactor Models • Direct Injection Diesel Engine Simulator

VPRO Reactor volume profile specified as a function of time.

Parameters Optional/Reqd. Units Examples
Reactor
Property Time value Required sec VPRO 1.0E-4 1.0
Profiles Volume Required cm 3 VPRO 1.0E-4 1.0
Reactor number Optional -- VPRO 1.0E-4 1.0 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
354 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Keyword Usage For constrained-volume problems, VOL (p. 353) or
VPRO (p. 354) must be specified. Otherwise, a default
value of 1.0 is used for the initial reactor volume.
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Partially Stirred Reactor (PaSR)

• Closed Plasma Reactor

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

VRS Reflected shock velocity. If specified, it is used to determine the state of the gas
after the shock. The reflected shock velocity is never used unless the incident
Reactor shock velocity is also given.
Property
Parameters Optional/Reqd. Units Examples
Reflected shock Required cm/sec VRS 100
velocity
Keyword Usage Optional keyword. By default, no shock velocities are
computed, but .
Reactor Models • Normal Reflected Shock

VS Constant volume and entropy constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • SV keyword.is equivalent.

VSHK Incident shock velocity.

Parameters Optional/Reqd. Units Examples
Reactor
Property Velocity Required cm/sec VSHK 3000.
Keyword Usage This input is required for all incident shock problems,
and may be used for some reflected shock problems.
Reactor Models • Normal Incident Shock

• Normal Reflected Shock

VTIM The solution will be obtained with the volume as a function of time specified
through a user programmed subroutine. SUBROUTINE PSVOLT(TIME, LOUT, VOL,

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 355
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor DVDT) must be provided to specify the volume, and linked to the application
Property program.
Keyword Usage Optional keyword. By default, volume is specified
through VOL (p. 353) or VPRO (p. 354).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma PSR

Notes • See also VPRO (p. 354) as an alternative way to specify

volume as a function of time.

• See the Application Programming Interface Manual

for more information on how to work with user
subroutines.

VU Constant volume and energy constraints.

Keyword Usage Optional keyword. Exactly one problem-type keyword
Problem
must be included.
Type
Reactor Models • Chemical and Phase Equilibrium Calculations

Notes • UV keyword is equivalent.

VWALL Specify a constant axial slip velocity at the walls.

Parameters Optional/Reqd. Units Examples
Reactor
Property Axial slip velocity Required cm/sec VWALL 1.1
Keyword Usage Optional keyword. See also SLIP (p. 306) .
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

WBFB Specifies the b parameter of the Wiebe function. b must be greater than 0 and
is set to 5.0 by default.
Solver
Parameters Optional/Reqd. Units Examples
Value of the b Required -- WBFB 9.0
parameter
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

WBFN Specifies the n parameter of the Wiebe function. n must be greater than 0 and
is set to 2.0 by default.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
356 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
Solver Parameters Optional/Reqd. Units Examples
Value of the n Required -- WBFN 4.0
parameter
Keyword Usage Optional keyword.
Reactor Models • SI Engine Zonal Simulator

WDIF Use windward differencing on convective terms in the equations.

Keyword Usage Optional keyword. By default, windward differencing
Solver
is used.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

WELL Flag indicating that a well mixed model will be used to simulate the molecular
mixing within the computational particle.
Reactor
Keyword Usage Optional keyword. By default, a well mixed model is
Property
assumed.
Reactor Models • Closed Partially Stirred Reactor (PaSR)

• Partially Stirred Reactor (PaSR)

WENG The reactor wall temperature will be obtained by solving energy conservation
equations for the reactor wall. When WENG (p. 357) is used, all the external heat
Reactor fluxes, that is, heat loss to the environment and heat exchange between the
Property reactors in a network, are applied to the wall energy equation instead of the gas
phase energy equation. Also, the heat generated by surface reactions will be
included in the wall energy equation. If a surface has more than one material,
the wall temperature is always assigned to the first material.
Parameters Optional/Reqd. Units Examples
Thermal mass Required cal/K WENG 0.1 500 1
Heat transfer Required cal/(cm2 WENG 0.1 500 1
coefficient ⋅ sec ⋅
K)
Reactor number Optional -- WENG 0.1 500 1
(PSR clusters only)
If no
number
is given,
the
keyword
is
assumed
to apply
to all

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 357
Alphabetical Listing of Project Input Keywords

Keyword Definition
reactors
in a
cluster.
Keyword Usage Optional keyword. By default the surface temperature
is fixed. The two required numbers on the keyword
line specify the thermal mass of the reactor wall and
the heat transfer coefficient between the inner wall
surface and the gas mixture inside the reactor. The
initial wall temperature can be specified by the
keyword TSRF (p. 336) otherwise the gas temperature
will be used. For Plug Flow Reactors the thermal mass
parameter is described in units of cal/(cm ⋅ K).
Reactor Models • Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Honeycomb Reactor

• IC HCCI Engine

• Non-reactive Gas Mixer

• Perfectly Stirred Reactor (PSR)

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• SI Engine Zonal Simulator

WMIX Width of the mixing region; used in defining the initial profile for the LINE (p. 231)
or PLAT (p. 258) options.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Width of mixing Required cm WMIX 2.0
region
Keyword Usage Optional keyword. By default the width of the mixing
region is XEND (p. 361) * 0.5.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
358 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
WOSP1 Specify parameters of the Woschni heat transfer correlation for the compression
period.
Reactor
Parameters Optional/Reqd. Units Examples
Property
C11 in the average Required -- WOSP1 2.28 0.318 0.0
gas velocity 1.57
correlation.
C12 in the Woschni Required cm/(sec WOSP1 2.28 0.318 0.0
correlation. - K) 1.57
C2 in the Woschni Required -- WOSP1 2.28 0.318 0.0
correlation. 1.57
Ratio of swirl Required -- WOSP1 2.28 0.318 0.0
velocity to mean 1.57
piston speed.
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

WOSP2 Specify parameters of the Woschni heat transfer correlation for the combustion
period.
Reactor
Parameters Optional/Reqd. Units Examples
Property
C11 in the average Required -- WOSP2 2.28 0.318 0.0
gas velocity 1.57
correlation.
C12 in the Woschni Required cm/(sec WOSP2 2.28 0.318 0.0
correlation. - K) 1.57
C2 in the Woschni Required -- WOSP2 2.28 0.318 0.0
correlation. 1.57
Ratio of swirl Required -- WOSP2 2.28 0.318 0.0
velocity to mean 1.57
piston speed.
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

WOSP3 Specify parameters of the Woschni heat transfer correlation for the expansion
period.
Reactor
Parameters Optional/Reqd. Units Examples
Property

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 359
Alphabetical Listing of Project Input Keywords

Keyword Definition
C11 in the average Required -- WOSP3 2.28 0.318 0.0
gas velocity 1.57
correlation.
C12 in the Woschni Required cm/(sec WOSP3 2.28 0.318 0.0
correlation. - K) 1.57
C2 in the Woschni Required -- WOSP3 2.28 0.318 0.0
correlation. 1.57
Ratio of swirl Required -- WOSP3 2.28 0.318 0.0
velocity to mean 1.57
piston speed.
Keyword Usage Optional keyword.
Reactor Models • Multi-Zone HCCI Simulator

• IC HCCI Engine

• SI Engine Zonal Simulator

WPRO Plasma power deposition profile specified as a function of time.

Parameters Optional/Reqd. Units Examples
Reactor
Property Time value Required sec WPRO 1.0E-4 500
Profiles Plasma power Required watts WPRO 1.0E-4 500
deposition
Reactor number Optional -- WPRO 1.0E-4 500 1
(PSR clusters only)
If no
number
is given,
the
profile
described
by the
first two
values is
assumed
to apply
to all
reactors
in a
cluster.
Keyword Usage Optional keyword. By default, no profile is provided.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
360 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
WS- Half-width of the Gaussian source term if the gas is being heated by an optional
RC heat source. See Equation 14.12 of the Chemkin-Pro Theory Manual .
Parameters Optional/Reqd. Units Examples
Reactor
Property Half-width Required cm WSRC 0.07
Keyword Usage Optional keyword. By default, the half-width is 0.0. This
is a required keyword when QDOT is not 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

XBTH Specifies the bath gas composition. The [Species name ] (or number as it appears
in the Pre-processor output) and desired mole fraction are required parameters.
Reactor If at least one species in a phase has been set with the XBTH (p. 361) keyword,
Property then all of the specified mole fractions for that phase are summed and normalized
so that they add up to one. If no XBTH (p. 361) parameters have been specified
for any species in the phase, then mole fractions for all species in that phase are
set equal to one another.
Parameters Optional/Reqd. Units Examples
Species name Optional -- XBTH H2 1.0
Species number Optional mole XBTH CH(S) 0.5
value fractions
Keyword Usage Optional keyword. By default, the table output is
determined by the ALL (p. 143) or NONE (p. 246)
keyword.
Reactor Models • Mechanism Analyzer

XCEN Center of the mixing region; used in defining the initial profile for the LINE (p. 231)
or PLAT (p. 258) options. Note that the fuel inlet is assumed to be located at .
Reactor
Parameters Optional/Reqd. Units Examples
Property
Center of mixing Required cm XCEN 3.0
region
Keyword Usage Optional keyword. By default the center of the mixing
region is XEND (p. 361) * 0.35.
Reactor Models • Diffusion or Premixed Opposed-flow Flame

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

XEND Physical length of the computational domain, or value of at the end of the
domain. Depending on the reactor, the beginning of the domain is either 0.0 or
the value of XSTR (p. 366).

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 361
Alphabetical Listing of Project Input Keywords

Keyword Definition
Reactor Parameters Optional/Reqd. Units Examples
Property
Channel length Required cm XEND 25
Keyword Usage Required keyword.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

XEST For steady-state calculations, these are the estimated gas-phase mole fractions
to begin the iteration. For transient problems, this keyword provides the initial
Reactor values for the gas-phase mole fractions in the reactor. For example, XEST H2O
Property 0.5 assigns an initial mole fraction of 0.5 to water vapor in the reactor.
Parameters Optional/Reqd. Units Examples
Species name Required -- XEST H2O 0.5
Initial fraction Required mole XEST H2O 0.5
fractions
Keyword Usage Transient cases: Required keyword; Steady-state cases:
Optional keyword. By default, the initial or estimated
gas-phase mole fractions are 0.0. For steady-state cases,
if no XEST (p. 362) keywords are given, then an
equilibrium calculation is performed to determine the
initial estimates for the reactor composition.
Reactor Models • Perfectly Stirred Reactor (PSR)

• Plasma PSR

• SI Engine Zonal Simulator

Notes • The sum of all the estimated mole fractions should

equal one. If they do not sum to one, they will be
normalized and a warning message will be printed
to the output file.

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
362 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
XIMN Minimum mass or mole fraction value applied to intermediate species estimates,
when the (default) equilibrium is used to determine product estimates. Ignored
Reactor in the case that INTM (p. 225) keywords are present. In this case, the intermediate
Property species fraction is initialized to be the average of its PROD2 (p. 264) and
REAC (p. 284) values; or XIMN (p. 363), if XIMN (p. 363) is greater than this average.
Parameters Optional/Reqd. Units Examples
Intermediate Required mole XIMN 1.0E-10
fractions fractions
Keyword Usage Optional keyword. By default, the intermediate fraction
is set to 0.
Reactor Models • Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

XMLI Read a solution from the XML Solution File used for initialization ( XMLdata.zip),
which may be a solution from any other Reactor Model (see also RSTR (p. 291)).
Cluster When initialization ( XMLI (p. 363)) is used from an XML Solution File with spatial
Property profiles (that is, 1-D or channel-flow models), the initial values are actually averages
of the profiles stored in the XML Solution File. The integral averages are calculated
using trapezoidal integration rules.
Keyword Usage Optional keyword. By default, the program does not
look for an XML Solution File used for restart or
initialization.
Reactor Models • Chemical and Phase Equilibrium Calculations

• Closed Homogeneous Batch Reactor

• Closed Plasma Reactor

• Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• IC HCCI Engine

• Mechanism Analyzer

• Non-reactive Gas Mixer

• Normal Incident Shock

• Normal Reflected Shock

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 363
Alphabetical Listing of Project Input Keywords

Keyword Definition
• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• SI Engine Zonal Simulator

• Stagnation Flow CVD Reactor

Notes • For shear-layer flow solutions, we use the value

integrated over the height (or radius) and divided
by the cross-sectional area for the specified
axial-distance location.

• For Opposed-flow Flames and CVD Reactors, we use

the value integrated over the spatial domain, divided
by the total axial distance.

XMLS Use a previously stored XML Solution File or the XML Solution File from an
upstream reactor to initialize the inlet conditions of this inlet.
Cluster
Keyword Usage Optional keyword. By default, the program does not
Property
look for an XML Solution File used restart or
initialization.
Reactor Models • Cylindrical Shear Flow Reactor

• Diffusion or Premixed Opposed-flow Flame

• Honeycomb Reactor

• Non-reactive Gas Mixer

• Partially Stirred Reactor (PaSR)

• Perfectly Stirred Reactor (PSR)

• Planar Shear Flow Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
364 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

XRES Force the starting distance for the new solution to be this value and ignore the
value of distance from the XML Solution File used for restart or initialization.
Restart
Parameters Optional/Reqd. Units Examples
Initial distance Required cm XRES 10
Keyword Usage Optional keyword. By default, the value of the XML
Solution File is used during a continuation or restart
run.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

XRST This keyword is valid when using RSTR (p. 291) option. In this case, select the
values to use in restart as those corresponding to the distance that is closest to
Restart (greater than or equal to) the specified distance.
Parameters Optional/Reqd. Units Examples
Distance Required cm XRST 5.0
Keyword Usage Optional keyword. By default, the point where the
previous solution ended is used.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

XSDF Default value for a momentum-transfer cross-section between electrons and each
species. This value is used for all species not specified with the XSEK (p. 366)
Reactor keyword.
Property
Parameters Optional/Reqd. Units Examples
Momentum-transfer Required cm 2 XSDF 1.0E-16
cross-section
Keyword Usage Optional keyword. By default, the cross-section value
is 0. In a plasma problem the user must either specify
XSDF (p. 365) or include an XSEK (p. 366) keyword for
all species except electrons.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 365
Alphabetical Listing of Project Input Keywords

Keyword Definition
XSEK Momentum-transfer collision cross-section between electrons and a specified
species. For example, "XSEK AR 1.0E-16" would indicate a momentum-transfer
Reactor
cross-section of 10 -16 cm 2 between electrons and argon atoms. For any species
Property
not specified by the XSEK (p. 366) keyword, a user-specified default value will be
used.
Parameters Optional/Reqd. Units Examples
Species Required -- XSEK AR 1.0E-16
Momentum-transfer Required cm 2 XSEK AR 1.0E-16
cross-section
Keyword Usage Optional keyword. By default, the cross-section value
is 0. In a plasma problem the value for every species
is specified by the XSDF (p. 365) keyword.
Reactor Models • Closed Plasma Reactor

• Plasma Plug Flow Reactor

• Plasma PSR

XSRC Height above the disk which is the center of a Gaussian-shaped power source.
See Equation 14.12 of the Chemkin-Pro Theory Manual .
Reactor
Parameters Optional/Reqd. Units Examples
Property
Height Required cm XSRC 0.6
Keyword Usage Optional keyword. By default, the height is 0.0.
Reactor Models • Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

XSTR The beginning of the computational domain. For burner-stabilized flames, this
is the burner location.
Reactor
Parameters Optional/Reqd. Units Examples
Property
Inlet axial position Required cm XSTR 1.5
Keyword Usage Optional keyword. By default, the starting or inlet axial
position is 0.
Reactor Models • Honeycomb Reactor

• Plasma Plug Flow Reactor

• Plug Flow Reactor

• Premixed Laminar Burner-stabilized Flame

• Premixed Laminar Flame-speed Calculation

• Rotating Disk CVD Reactor

• Stagnation Flow CVD Reactor

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
366 of ANSYS, Inc. and its subsidiaries and affiliates.
 Alphabetical Listing of Keywords [T-Z]

Keyword Definition
XT- If TSRF (p. 336) is used to specify the surface temperature, the application will set
MP the surface temperature to TINL (p. 327) at and smoothly ramp the
temperature up to TSRF (p. 336) at a distance of XTMP (p. 367).
Reactor
Parameters Optional/Reqd. Units Examples
Property
distance between Required cm XTMP 0.25
TINL point and TSRF
point
Keyword Usage Optional keyword. By default, the distance is set to 0.5.
Reactor Models • Cylindrical Shear Flow Reactor

• Planar Shear Flow Reactor

ZONEAVG Flag to store only the zone-average solution data in the Multi-Zone HCCI Engine
Simulator.
Output
Keyword Usage Optional keyword. By default, all solution data is stored
in the Multi-Zone HCCI Engine Simulator output.
Reactor Models • Multi-Zone HCCI Engine Simulator

• SI Engine Zonal Simulator

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 367
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
368 of ANSYS, Inc. and its subsidiaries and affiliates.
Bibliography
[1] S. Gordon and B. J. McBride, Computer Program for Calculation of Complex Chemical Equilibrium
Compositions, Rocket Performance, Incident and Reflected Shocks and Chapman-Jouguet Detonations,
NASA Report SP-273, 1971..

[2] B. J. McBride, M. J. Zehe, and S. Gordon, NASA Glenn Coefficients for Calculating Thermodynamic
Properties of Individual Species, NASA Technical Report 2002-211556, 2002. https://
www.grc.nasa.gov/www/CEAWeb/TP-2002-211556.pdf..

[3] Grosshandler, W.L., RADCAL: A Narrow-Band Model for Radiation Calculations in a Combustion Envir-
onment, NIST Technical Note 1402, 1993..

[4] Barlow, R.S., Karpetis, A.N., Frank, J.H., and Chen, J.-Y., "Scalar Profiles and NO Formation in Laminar
Opposed-Flow Partially Premixed Methane/Air Flames", Combust. Flame 127:2102-2118 (2001)..

[5] F. Lindemann, Trans. Faraday Soc. 17:598 (1922)..

[6] R. G. Gilbert, K. Luther, and J. Troe, Ber. Bunsenges. Phys. Chem. 87:169 (1983)..

[7] P. H. Stewart, C. W. Larson, and D. M. Golden, Combustion and Flame 75:25 (1989)..

[8] R. A. Svehla, Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures, NASA
Technical Report R-132, 1962..

[9] http://webbook.nist.gov/chemistry/..

[10] S. Gordon and B.J. McBride, Computer Program for Calculation of Complex Chemical Equilibrium
Compositions and Applications I. Analysis (October 1994) II. Users Manual and Program Description
(June 1996) NASA Report RP-1311, 1996..

[11] http://www.grc.nasa.gov/WWW/CEAWeb/ceaWhat.htm..

[12] C. Lee, D. B. Graves, M. A. Lieberman, and D. W. Hess, Journal of the Electrochemical Society, 141
:1546 (1993)..

Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. 369
 Release 2021 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
370 of ANSYS, Inc. and its subsidiaries and affiliates.