Table of Contents

Chapter 1
Introduction to LIBMGR 1-1
What is LIBMGR? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1-1
How is This Manual Organized? . . . . . . . . . . . . . . . . . . . . . . . . 1-2
When Should You Use LIBMGR? . . . . . . . . . . . . . . . . . . . . . . . 1-2
How Does LIBMGR Interact with PRO/II and PROVISION? . . . . . . . . 1-3
How Does LIBMGR Work? . . . . . . . . . . . . . . . . . . . . . . . . . . 1-4

Chapter 2
The LIBMGR Program 2-1
Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2-1
General Input File Structure . . . . . . . . . . . . . . . . . . . . . . . . . . 2-3
LIBMGR Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2-4

Chapter 3
Creating and Running the Input File (LIBMGR) 3-1
General Data Category . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-1
ADDBANK Statement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-2
ADDCOMP Category . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-3
ADD Statement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-7
Running LIBMGR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-12

Chapter 4
Sample Input Files - (LIBMGR) 4-1
Example 1, Henrys Law Correlation Parameters Databank . . . . . . . . . 4-1
Example 2, SRKM and ALPHA Databanks . . . . . . . . . . . . . . . . . . 4-2
Example 3, Azeotrope Databank . . . . . . . . . . . . . . . . . . . . . . . . 4-4

LIBMGR and COMPS Users Guide Table of Contents

October 1994 i
Chapter 5
COMPS Users Guide 5-1
Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5-1
Running COMPS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5-2
Description of Each Option . . . . . . . . . . . . . . . . . . . . . . . . . . 5-3

Index I-1

Table of Contents LIBMGR and COMPS Users Guide

ii October 1994
 Chapter 1
Introduction to LIBMGR
What is LIBMGR?
Accurate component and thermodynamic data play a key role in any successful proc-
ess simulation. Oftentimes there is a need for the user to create an extensive, dedi-
cated, controllable component database. LIBMGRTM is a program that provides
you with the tools you need to build a customized component database. The program
name is derived from LIBrary ManaGeR .
The user databanks you create with LIBMGR can contain unary pure component
properties or binary data, such as binary interaction parameters for liquid activity or
equation of state methods, Henrys constants, UNIFAC group parameters, etc.
Other successful SIMSCISM products such as PRO/II and PROVISIONTM are
founded on the two most comprehensive and widely used databases of critically
evaluated pure component physical properties:
The SIMSCI Pure Component Database and
The PROCESS Database.
The component data needs of most simulations can be met through use of these es-
tablished databases.
LIBMGR provides you expanded flexibility to design a database tailored to your spe-
cific needs. Using LIBMGR you can fill in missing component information and ex-
tract from the established databases to create a user library of components.

LIBMGR and COMPS Users Guide Introduction to LIBMGR

October 1994 1-1
How is This Manual Organized?
The first four chapters of this manual are intended to rapidly acquaint the new user
with the LIBMGR program, and provide a coherent reference for experienced users.
Chapter 2, The LIBMGR Program, presents an overview of the uses and capabilities
of the program, a description of the library input file and its contents, and an over-
view of input conventions. Chapter 3, Creating and Running the LIBMGR Input
File, describes the LIBMGR categories, statements and keywords in greater detail.
Sample input files appear in Chapter 4, Sample LIBMGR Input Files, for easy refer-
ence. Details about the COMPS program are given in Chapter 5, COMPS Users
Guide.

When Should You Use LIBMGR?

On specific occasions it is preferable or even necessary to use a customized compo-
nent database. Use LIBMGR when:
You need component properties that are missing from the established system
libraries.
You want to remove cumbersome, cluttering component and thermodynamic
data from keyword input files.
You want to secure the database in order to restrict access to component infor-
mation.
You desire the following features that apply to multi-user environments:
Enhanced ease of maintenance.
Preserving the integrity of the data.

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How Does LIBMGR Interact With PRO/II and PROVISION?
You can use LIBMGR to import binary interaction parameters or other thermody-
namic data into PROVISION or PRO/II. LIBMGR creates the XXXX.LB1 and
XXXX.LB2 files where XXXX represents a 4 character name assigned by the user.
These files can then be copied into the appropriate PRO/II or PROVISION LIB di-
rectory and renamed USER.LB1 and USER.LB2.

NOTE: File conventions differ by platform. UNIX-based systems use a XXXX.LIB*

designation. PC-based systems use a XXXX.LB* designation. This documentation
will use PC-based file extensions. Substitute the appropriate file extension for your
system.

When PROVISION locates your new USER.LB1 and USER.LB2 files in the correct
directory, the databanks within the USER files will be listed in the appropriate com-
ponent and thermodynamic windows in PROVISION.
Figure 1-1 gives a schematic of how LIBMGR interacts with PRO/II and
PROVISION.

Figure 1-1: Relationship Between LIBMGR and PRO/II and PROVISION

LIBMGR and COMPS Users Guide Introduction to LIBMGR

October 1994 1-3
How Does LIBMGR Work?
LIBMGR is a batch program and is run with an ASCII input file. The ASCII
LIBMGR input files can be transferred from platform to platform. Direct access user
data files can be created on any platform as long as a copy of LIBMGR is present on
that platform.
To set up a user library:
Create an input file (XXXX.INP) that contains the user data. XXXX represents
a 4 character name of your choice. The input file is a free format keyword file
similar to that used by PRO/II. Each user input file can contain multiple dat-
abanks.
Once the input file has been created, then you simply run
BLDLIB XXXX
The output files from LIBMGR (XXXX.LB1 and XXXX.LB2) will include as many
user databanks as were uniquely identified in the input file. These user library files
contain data that can then be used by other applications.

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 Chapter 2
The LIBMGR Program
Overview
LIBMGR helps you create user libraries containing pure component data as well as
unary and binary thermodynamic parameters. The ADDCOMP category is used to
add component data and the ADD statement is used to add unary and binary parame-
ters.

NOTE: Although LIBMGR provides the capability to add pure component data to the
library through the ADDCOMP category, we recommend that you use
DATAPREPTM to generate pure component databanks. DATAPREP is specifically
designed for this purpose and provides an enhanced interface and expanded capabil-
ity for pure component databank generation. See the DATAPREP Users Guide for
more information.

LIBMGR creates a single file which contains databanks that are accessible and iden-
tifiable by a unique databank name. Table 2-1 lists the types of databanks that can
be built by LIBMGR. Parameters for methods other than those listed in Table 2-1
are not currently supported by LIBMGR.

Table 2-1: Types of User Databanks That Can be Built by LIBMGR

Unary Databanks Keyword Databank TYPE, IDNAME PROVISION

Version 1.0
Access (Y/N)

Pure-component Properties ADDBANK TYPE=PURECOMP, NAME=name Y

Alpha Parameters (ALPHA) ADDBANK TYPE=ALPHA, NAME=name N
Costald Parameters (COST) ADDBANK TYPE=COSTALD, NAME=name Y
Rackett Parameters (RACK) ADDBANK TYPE=RACKETT, NAME=name Y

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October 1994 2-1
Table 2-1: Types of User Databanks That Can be Built by LIBMGR , continued

Binary DATABANKS Keyword Databank TYPE, IDNAME PROVISION

Version 1.0
Access (Y/N)

SRKO ADDBANK TYPE=SRKO, NAME=name Y

SRKH ADDBANK TYPE=SRKH, NAME=name Y
SRKP ADDBANK TYPE=SRKP, NAME=name Y
SRKM ADDBANK TYPE=SRKM, NAME=name Y
SRKS ADDBANK TYPE=SRKS, NAME=name Y
PRO ADDBANK TYPE=PRO, NAME=name Y
PRH ADDBANK TYPE=PRH, NAME=name Y
PRP ADDBANK TYPE=PRP, NAME=name Y
PRM ADDBANK TYPE=PRM, NAME=name Y
BWRS ADDBANK TYPE=BWRS, NAME=name Y
HOCV ADDBANK TYPE=HOCV, NAME=name Y
NRTL ADDBANK TYPE=NRTL, NAME=name Y
Liquid-Liquid NRTL ADDBANK TYPE=NRTLLL, NAME=name Y
UNIQUAC ADDBANK TYPE=UNIQUAC, NAME=name Y
UNIFAC ADDBANK TYPE=UNIFAC, NAME=name Y
HMIX ADDBANK TYPE=HMIX, NAME=name N
AZEOTR ADDBANK TYPE=AZEOTROP, NAME=name N
HENRY ADDBANK TYPE=HENRY, NAME=name N

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General Input File Structure
The LIBMGR input file begins with a General Data category containing the title and
other general descriptive information. This is followed by an ADDBANK statement
where the databank details are specified. A LIBMGR input file can contain any
number of ADDBANK statements.
If the ADDBANK statement calls for adding pure component data (ADDBANK
TYPE = PURECOMP) then it will be followed by an ADDCOMP category for
each new or modified component that will be assigned to that bank. The
ADDCOMP category and associated statements contain all the keywords needed to
completely specify the component.
If the ADDBANK statement calls for adding unary or binary data, then a separate
ADD statement for each set of unary or binary parameters must be included.
Figure 2-1 shows the general structure of the typical input file. This input will result
in the addition of component data and binary data to separate banks that will be com-
piled in the same user library file.

Figure 2-1: General Structure of a LIBMGR Input File

General Data TITLE PROJ=DATA LIBRARY, PROB=VERSION 4.0, USER=SIM-

Category Statements SCI
FINAL

Define Databank Type ADDBANK TYPE=PURECOMP, NAME=lib1, LOG

ADDCOMP
Categories for Pure component 1 specifiers
Component Data ADDCOMP
component 2 specifiers

Define Databank Type ADDBANK TYPE=SRKO, NAME=lib2

ADD component 1 identifier, component 2 identifier ,

Categories for Pure DATA binary data for component 1 & 2
Component Data ADD component 3 identifier, component 4 identifier,
DATA binary data for component 3 & 4

END Keyword
END

The last keyword in the input file for LIBMGR is an optional END statement.

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LIBMGR Conventions
Input file conventions such as comment lines, continuations and units of measure are
the same as PRO/II input file conventions described in Chapter 3, Input Conven-
tions, of the PRO/II Keyword Input Manual and summarized in Table 2-2 below.

Table 2-2: Input Conventions

Symbol or Description
Default

$ When the dollar sign appears as the first character on a line, the entire line is treated
as a comment. A dollar sign marks the beginning of a comment. Anything to the
right of the $ is ignored. Therefore, any continuation mark (& or *) appearing
on the same line to the right of the $ is ignored.
& and * An ampersand or an asterisk entered at the end of a line indicates continuation of a
statement on the following line. Any data appearing on the same line to the right of
the asterisk or ampersand is ignored.
ENGLISH Default units of measure.

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 Chapter 3
Creating and Running the LIBMGR
Input File
General Data Category
The input file begins with a General Data category of input. The statement TITLE
is always the first statement in the input file. All the keywords in Table 3-1 are op-
tional.

Table 3-1: TITLE Statement Keywords

Keyword Description

PROJ, PROB Used for informational purposes only.

USER, DATE

LIBMGR and COMPS Users Guide Creating and Running the LIBMGR Input File
October 1994 3-1
ADDBANK Statement
Following the General Data category, there can be one or more databanks present in
the file. These individual databanks are identified by ADDBANK statements.
There must be an ADDBANK statement for each individual databank. Depending
on the type of user data (pure components, SRK binary interaction parameters,
Henrys constants, Rackett parameters, etc.) the syntax for entering each of the
LIBMGR ADDBANK statements differs. Pure component ADDBANK statements,
produced by DATAPREP or LIBMGR, can be combined in the same file with other
ADDBANK statements containing other types of binary or unary data created by the
user.
The ADDBANK statement has three associated keywords as described in Table 3-2.

Table 3-2: ADDBANK Keywords

Keyword Description

TYPE Identifies what kind of databank is being created as summarized in Table 2-1.
NAME Gives the databank its name. You can have multiple databanks of the same TYPE of
data as long as each has a unique NAME. The name is how the databank is identified in
the appropriate PROVISION list box:

For the component property databank: Under the Component Selection window is the
Databank Hierarchy window.

For the thermodynamic property databank: Under the Thermodynamic Data

Modification window is the Databank Search Order window.

or by the appropriate BANK=name keyword in PRO/II.

LOG Causes LIBMGR to produce a log file containing processing history and run statistics.

For ADDBANK TYPE = PURECOMP only.

LOG = FULL Verification of each component
LOG = PART Verification of errors only

LOG = NONE Only a summary line

Default is LOG = PART.

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
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ADDCOMP Category
This category is used in conjunction with the following statement:
ADDBANK TYPE=PURECOMP
These databanks consist of component identification material and both fixed and
temperature dependent property data. The syntax for these properties can differ
slightly from the corresponding PRO/II keyword input formats. These differences
will be discussed where appropriate.

NOTE: The ADDCOMP categories in the ADDBANK TYPE=PURECOMP dat-

abanks can be generated most easily by using DATAPREP. Unless you are adding
binary interaction parameters, DATAPREP is the recommended approach for add-
ing pure component data and nonlibrary components to the user libraries.

The first statement after the ADDCOMP statement itself in an ADDCOMP cate-
gory is the LIBID statement. The LIBID statement has the keywords shown in
Table 3-3.

Table 3-3: LIBID Statement Keywords

Keyword Description

IDNUMBER This number must be unique and range between 1000000 and 99999999. If the
component exists in a SIMSCI library, then that identifier can be used. SIMSCI
currently uses IDNUMBs between 1000000 and 19999999. DATAPREP arbitrarily
begins its assignments at 20000001. The id number for SIMSCI library components
can be found in the DATAPREP Users Guide.
IDNAME This keyword must also be unique. If the component exists in a SIMSCI library, then
that identifier can be used.
CASN The Chemical Abstract Number (optional).
ALIAS Multiple entries(10) of 8 characters can be assigned to each component, once again
these must be unique in each bank.

If you desire to use binary interaction data from existing SIMSCI binary databanks
for your nonlibrary components, then all the above identifiers must be the same
as those in the SIMSCI libraries.
For example, if you have WATER as a component in your pure component user dat-
abank and assign 16020200 as the IDNUMB, H2O as the IDNAME, and 7732185
as the CASN, all the equation of state and liquid activity parameters normally acces-
sible to the components from the system databanks can also be accessible to your
user pure component databank components. If you were to assign other identifiers to
an existing library component this would not be true.
LIBMGR and COMPS Users Guide Creating and Running the LIBMGR Input File
October 1994 3-3
 Table 3-4 shows the remaining statements used in the ADDCOMP category.

Table 3-4: Statements for ADDCOMP Category

Statement Description

NAME Name of up to 45 characters for the component may be entered.

FORMULA The component formula in standard IUPAC form. The formula is case sensitive.
REFERENCE Here the user can assign a reference code for the component or an individual property
of that component. The code must be a number between 1 and 19999. The overall
component reference is given by the keyword PRIMARY, while the individual property
references use the property codes that will be discussed below.
PHASE Descriptions of the phase designations, VL, LS, VLS or S are given in Chapter 11,
Component Definition of the PRO/II Keyword Input Manual. Vapor-liquid (VL) is the
default.
STRUCTURE The order for LIBMGR is reversed from PRO/II, in that the group id entry is followed by
the first number of that specific group. Group structure information is found in
Chapter 18, UNIFAC Structural Groups, of the PRO/II Keyword Input Manual.
PROPERTY Contains the fixed properties of the component as described in Chapter 17, Component
Properties of the PRO/II Keyword Input Manual. Note additional information that
follows:

DATA Keyword Nonexistent

All other keywords As described in Chapter 17
UOM As described in Chapter 17
Limitations As described in Chapter 17
TMIN, TMAX Order of entry reversed.

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
3-4 October 1994
 An example file containing the ADDCOMP category is shown in Figure 3-1 below.

Figure 3-1: Example ADDCOMP Category

TITLE PROJ= DATA LIBRARY,PROB = VERSION 4.0, USER = SIMSCI
FINAL

ADDBANK TYPE = PURECOMP, NAME = PROJ94

ADDCOMP
LIBID IDNUMBER= 2010120, IDNAME=METHANOL, CASN= 67561, &
ALIAS=MA ,MEOH ,METHALC ,CARBINOL
Structure, Name NAME METHANOL
and Identification FORMULA CH4O
Information REFERENCE PRIMARY=11005
PHASE VLS
STRUCTURE 1611, 1
PROPERTY &
MW = 32.042160 &
NBP(K) = 337.85001 &
NMT(K) = 175.47000 &
TTP(K) = 175.47000 &
Fixed Property PTP(KPA) = 1.11469009E-04 &
Data TC(K) = 512.64001&
PC(KPA) = 8097.0005 &
VC(M3/KG,MOLE) = 0.11800000 &
ZC = 0.2240000&
MOLV(M3/KG,MOLE) = 4.05810997E-02 &
HTFO(V,J/KG,MOLE) = -2.00940000E+08 &
FREE(V,J/KG,MOLE) = -1.62320000E+08 &
HFUS(J/KG,MOLE) = 3215000.0 &
HCOM(J/KG,MOLE) = -6.38200000E+08 &
GHV(KJ/KG,MOLE) = 765109.44 &
LHV(KJ/KG,MOLE) = 676311.56 &
ACEN = 0.56399101 &
RADI(ANG) = 1.5520000 &
SOLP = 14.464301 &
DIPO = 1.6998236 &
VDWV = 1.4311000 &
VDWA = 1.4320000 &
FLAS(K) = 284.00000 &
LOFL(PCT) = 7.3000002 &
HIFL(PCT) = 36.000000 &
IGNI(K) = 737.00000 &
SPGR = 0.79934138 &
CNUM = 1., ZNUM = 2.
$MISSING PARA, DIAL, TDIE
VP(PA) CORR=20, LIMITS(K)= 175.470, 512.640, LN, &
Temperature COEF= 81.76800, -6876.000, -8.707800, 7.1926002E-06, 2.000000
Dependent Data LATE(J/KG,MOLE) CORR=15, LIMITS(K)= 175.470, 512.640 &
COEF= 5.2390000E+07, 0.3682000

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 SURF(N/M) CORR= 1, LIMITS(K)= 273.100, 503.150 &
COEF= 3.5130002E-02,-7.0400001E-06,-1.2160000E-07
VVIS(PAS) CORR=19, LIMITS(K)= 240.000, 1000.000 &
COEF= 3.0663000E-07, 0.6965500 , 205.0000
VCON(W/MK) CORR=19, LIMITS(K)= 273.000, 1000.000 &
COEF= -7.763000, 1.027900,-7.4360000E+07, 6.7699999E+09
LVIS(PAS) CORR=20, LIMITS(K)= 175.470, 337.850, LN, &
COEF= -25.31700 , 1789.200 , 2.069000
LCON(W/MK) CORR= 1, LIMITS(K)= 175.470, 337.850 &
COEF= 0.2837000 ,-2.8099999E-04
LDEN(KG/M3,MOLE) CORR=16, LIMITS(K)= 175.470, 512.640 &
COEF= 2.288000, 0.2685000, 512.6400, 0.2453000
SDEN(KG/M3,MOLE) CORR= 1, LIMITS(K)= 163.150, 163.150 &
COEF= 30.58500
$MISSING SCON
$MISSING SVP
HLIQ(J/KG,MOLE) CORR= 1, LIMITS(K)= 175.470, 400.000 &
COEF=-2.1757572E+07, 105800.0 , -181.1150, 0.3126333
HIDE(J/KG,MOLE) CORR=17, LIMITS(K)= 200.000, 1500.000 &
Temperature COEF=-9.2596216E+07, 39252.00, 87900.00, 1916.500 , 53654.00 , 896.7000
Dependent Data, HSOL(J/KG,MOLE) CORR= 1, LIMITS(K)= 25.000, 150.000 &
continued COEF=-1.6518658E+07, -12706.00 , 479.3900, -1.744400 , 3.2879999E-03
PROPERTY &
SVTB = -0.26612750 &
SLTB = 104.34367 &
SLTM = 49.582611 &
HVTB = -0.30944625 &
HLTB = 35252.508 &
HLTM = 12450.395

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
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ADD Statement
Each ADDBANK statement can have an unlimited amount of binary and unary data
entries associated with the databank. All data are added by means of the ADD state-
ment. Only the types of data identified in Table 3-5 are currently valid. Each type
of databank has its own syntax for the ADD statement. Remember, each binary data
set requires an ADD statement. Each entry must be unique. For example, if two or
more entries are given for the same binary pair, the second will overwrite the first.
The first entries following the ADD statement are the library ids of the components
involved. The libid entries are equivalent to the respective SIMSCI library id num-
bers. This number can be found in the DATAPREP Users Guide for library compo-
nents. This must correspond to the IDNUMB given by the user in his or her pure
component databank for all non-library components. Libids must appear in ascend-
ing numerical order.
The CODE keyword is not used by LIBMGR or PRO/II, but it is used in the
LIBMGR input file for the user to record a pedigree or reference for the data. The
CODEs used can be documented in the file itself as comments in the file header.
Either the CODE or REF keyword can be used for databank documentation pur-
poses and can be followed with an integer between 1 and 6.
Table 3-5 presents a description of the syntax and keywords associated with the
ADD Statement.

Table 3-5: Keywords Associated with the ADD Statement

Keyword Description

TEMP, PRES These keywords currently serve only as documentation aids for the data. PRO/II
makes no use of this information. TEMP and PRES are used to give some indication of
the valid temperature and pressure range of the parameters.
CODE or REF This keyword is not used by LIBMGR or PRO/II, but it is used in the LIBMGR input file
for the user to record a pedigree or reference for the data. The CODEs or REFs used
can be documented in the file itself as comments in the file header. Either the CODE or
REF keyword can be used for databank documentation purposes and can be followed
with an integer between 1 and 6.
DATA This keyword identifies the method parameters. See Table 3-6 to determine the correct
parameter order.

LIBMGR and COMPS Users Guide Creating and Running the LIBMGR Input File
October 1994 3-7
 Table 3-6 contains a keyword summary for the ADD statement for each type of bi-
nary databank.

Table 3-6: ADD Statement Syntax for each ADDBANK Statement

Bank Type Key- ADD Statement syntax

word

SRKO ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...

SRKH ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
SRKM ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
SRKP ADD libid I, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
SRKS ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
PRO ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
PRH ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
PRM ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
PRP ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
NRTL ADD libid i, libid j, TEMP(unit) = tmin, tmax, PRES(unit) = pmin, pmax, CODE = n,
DATA...
NRTLLL ADD libid i, libid j, TEMP(unit) = tmin, tmax, PRES(unit) = pmin, pmax, CODE = n,
DATA...
UNIFAC ADD major group i, major group j, Vlij, Vlji, Llij, Llji, Lyngby (UFT1) 6 parameters,
Dortmund (UFT2) 6 parameters, (UFT3) 6 parameters
UNIQLL ADD libid i, libid j,TEMP(unit)=tmin, tmax, PRES(unit)=pmin, pmax, CODE=n, DATA ...
RACK ADD libid, DATA Zra
ALPHA ADD libid, REFS= n, DATA...
AZEOTR ADD libid i, libid j, TEMP(unit)= temp, PRES(unit) = pres, SOURCE = n, REF = m
BWRS ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA kij
COST ADD libid, DATA Tc(K), omega, V*(m3/kmol)
HENRY ADD libid i, libid j, TEMP(unit) = tmin, tmax, PRES(unit) = pmin, pmax, CODE = n,
DATA...
Note: libid i is the solute, libid j is the solvent.
HMIX ADD libid i, libid j, TEMP(unit) = tmin, tmax, CODE = n, DATA...
HOCV ADD libid i, libid j, DATA nij

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
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 The order of the parameters after each DATA keyword does not necessarily corre-
spond to either PRO/II or DATAPREP. Table 3-7 shows the order of the parameters
that must be used for LIBMGR input files.

NOTE: See Chapters 20-29 of the PRO/II Keyword Input Manual for a complete de-
scription of each of the parameters.

Table 3-7: Parameter Order for each DATA Statement

Bank Type Order of Parameters following the DATA Statement

SRKO DATA kija, kijb, kijc

SRKH DATA aij, bij, cij, aji, bji, cji, aij, bij
SRKM DATA kija, kijb, kijc, cij, kjia, kjib, kjic, cji
SRKP DATA kija, kijb, kijc, kjia, kjib, kjic
SRKS DATA kija, kijb, kijc, cij, kjia, kjib, kjic, cji
PRO DATA kija, kijb, kijc
PRH DATA aij, bij, cij, aji, bji, cji, aij, bij
PRM DATA kija, kijb, kijc, cij, kjia, kjib, kjic, cji
PRP DATA kija, kijb, kijc, kjia, kjib, kjic
NRTL DATA aij, bij, cij, aji, bji, cji, aij, bij (NRTL8 in the PRO/II Keyword Input Manual)
NRTLLL DATA aij, bij, cij, aji, bji, cji, aij, bij (NRTL8 in the PRO/II Keyword Input Manual)
UNIFAC ADD major group i, major group j, Vlij, Vlji, Llij, Llji, Lyngby 6 parameters, Dortmund 6
parameters, Copene 6 parameters
UNIQ DATA aij, aji, bij, bji (UNIQ4 in the PRO/II Keyword Input Manual))
UNIQLL DATA aij, aji, bij, bji (UNIQ4 in the PRO/II Keyword Input Manual))
RACK DATA TC, PC, Rackett,ZC
ALPHA DATA iform, aad%, c1,c2,c3, jform, aad%, c1,c2,c3, kform, aad%,c1,c2,c3
Described further in Chapter 23, Cubic Equation of State Alpha Formulations. The
entry aad% means absolute average % deviation and is the average % difference
between the experimental vapor pressure and the EOS prediction using the alpha form.
This is not currently used in PRO/II and as such is currently only useful to the user.
The different forms refer to Soave-Redlich-Kwong, Peng-Robinson and van der Waal.

LIBMGR and COMPS Users Guide Creating and Running the LIBMGR Input File
October 1994 3-9
Table 3-7: Parameter Order for each DATA Statement , continued

Bank Type Order of Parameters following the DATA Statement

BWRS DATA kij

COST DATA Tc(in K), omega, V*(in m3/kmol)
HENRY DATA c1, c2, c3, c4
HMIX DATA aij, bij, cij, dij, eij, fij, gij, hij
HOCV DATA nij

NOTE: The ALPHA entry is present in Table 3-7. Since PRO/II allows a number of
different alpha forms to be used by the cubic Equations of State (EOS), it is neces-
sary to clearly define which alpha form the parameters in a given alpha databank
are associated with. This is accomplished by use of the alpha form code. The rela-
tion between the alpha form code and keyword description used in PRO/II and RE-
GRESS is given in Table 3-8 below. Refer to Table 23.5-1, Alpha Formulations, in
Chapter 23, Equations of State, in the PRO/II Keyword Input Manual. The first two
letters of the PRO/II keyword identify the form to be related to either the Soave-
Redlich-Kwong (SAnn), Peng-Robinson (PAnn), or van der Waals equation (VAnn)
(used by Uniwaals). The number comprising the final portion of the keyword is the
alpha form index as described in Chapter 23, Equations of State, in the PRO/II Key-
word Input Manual or in the PROVISION on-line Thermodynamic Reference Man-
ual.

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
3-10 October 1994
Table 3-8: Alpha Form Codes for EOS Alpha Forms

alpha form code alpha keyword alpha form code alpha keyword alpha form code alpha keyword
101 SA01 201 PA01 301 VA01
102 SA02 202 PA02 302 VA02
103 SA03 203 PA03 303 VA03
104 SA04 204 PA04 304 VA04
105 SA05 205 PA05 305 VA05
106 SA06 206 PA06 306 VA06
107 SA07 207 PA07 307 VA07
108 SA08 208 PA08 308 VA08
109 SA09 209 PA09 309 VA09
110 SA10 210 PA10 310 VA10
111 SA11 211 PA11 311 VA11

LIBMGR and COMPS Users Guide Creating and Running the LIBMGR Input File
October 1994 3-11
Running LIBMGR
To run LIBMGR and create user databank USER.LB* files:
Move the input file to the LIBMGR directory. The input file should have the
name XXXX.INP.
NOTE: If the input file was generated from DATAPREP, it will have the filename con-
vention of UlibnameLIB.DAT, where the libname was the four character user li-
brary name assigned by the creator of the user databank in DATAPREP. Be sure to
rename the DATAPREP output file xxxx .INP before LIBMGR is executed or, if
merging files, append the DATAPREP output file to the LIBMGR xxxx.INP file .
LIBMGR will generate xxxx.LB1 and xxxx.LB2. Before these LIBMGR output files
can be used by PRO/II or PROVISION, they must be renamed USER.LB1 and
USER.LB2.

To execute LIBMGR, type the command BLDLIB XXXX where XXXX is the four
character file name. The results will be XXXX.OUT, XXXX.LB1 and XXXX.LB2
files. The *.LB* files need to be moved or copied to the appropriate library directory
and renamed USER.LB1 and USER.LB2. The default library directory for Version
4.0 of PRO/II is C:\SIMSCI\PROII\LIB, while for PROVISION Version 1.0 it is
C:\SIMSCI\PVISION\LIB.

You can view the output from LIBMGR by examining XXXX.OUT directly. Once
you are satisfied with the contents of the library and have moved the USER.LB*
files created by LIBMGR to the proper directory, access the information in the dat-
abanks in the following way:
In PRO/II:
Access any databank by the BANK keyword on the appropriate property state-
ment
In PROVISION:
For binary components: Look for the databank in the Databank Search Order
window that comes up under the Modify Thermodynamic Data window in PRO-
VISION.
For unary components: Look for the databank in the Databank Search Order
window that comes up under the Component Selection window.

Creating and Running the LIBMGR Input File LIBMGR and COMPS Users Guide
3-12 October 1994
 Chapter 4
Sample LIBMGR Input Files
This chapter contains examples of input files for user-added databanks.

Example 1, Henrys Law Correlation Parameters Databank

The input file for this example is shown in Figure 4-1. In this example, data for
Henrys Law constants are included in a database. Note that the database has two
databanks of the same type, HENRY. However each databank has a unique name,
USER and EPA.
Both databanks will be present in the USER library file and are accessible by key-
word or from the appropriate PROVISION window list.

NOTE: The CODE keyword has been used to document the data source of each entry.

Figure 4-1: Example 1 Input File

$ +------------------------------------------------------------------+
$ ! MAINTENANCE AND ENHANCEMENT RECORD !
$ ! DATE WHO REASON BRIEF DESCRIPTION OF CHANGES !
$ ! 26 SEP 94 XXX INITIAL IMPLEMENTATION !
$ +------------------------------------------------------------------+
$ SIMSCI DATA FOR HENRYS LAW CONSTANT CORRELATION
$ (1) ln(H)(P in KPa) = c1 + c2/T + C3 ln(T) + C4 P
$ where T is in deg K, P is in KPA,
$ and values of the species-dependent constants
$ C1,C2,C3, and C4 are given in this databank.
$ To convert this bank value of ln(H) to the frequently
$ tabulated value with pressure in bar units we use -
$ (2) ln(H)(P in bars) = ln(H)(P in KPa) - ln(100)
$ To convert this bank value of ln(H), which is on a mole fraction
$ concentration basis(X), to the molality basis (m) we use -
$ (3) ln(H)(m) = ln(H)(X) + ln(1000/(solvent Molec.Wt.))
$ Values of ln(H,P in KPa) calculated using equation (1) and C1
$ through C4 values given in this databank can be compared
$ directly to KVALUES, Y/X , obtained using PRO/IIs FLASH DRUM
$ (with KPRINT option) as follows -
$ (4) ln(H)(X,P in KPa) = ln(Y/X) + ln(P in KPA) ,
$ when the feed to the Flash Drum corresponds to one of the
$ solvent - solute binaries given in this databank.
$ -----------------------------------------------------------------------------
ADDBANK TYPE=HENRY, NAME=USER
$ Methane with MEOH
ADD 9010090, 2010120,TEMP(K)=200.0, 500.0, PRES(KPA)= 1.0,10000.0,*
CODE=1,DATA -63.15167, 2617.0, 11.52, 0.0
$ with DECANE
ADD 9010090, 9040010,TEMP(K)=200.0, 500.0, PRES(KPA)= 1.0,10000.0,*
CODE=1,DATA 156.09433, -9771.58008, -20.32520, 0.0000000E+00
$ Ethane with MEOH
ADD 9010050, 2010120,TEMP(K)=200.0, 500.0, PRES(KPA)= 1.0,10000.0,*
CODE=1,DATA -43.14167, 1688.8, 8.368, 0.0

LIBMGR and COMPS Users Guide Sample LIBMGR Input Files

October 1994 4-1
 $-----------------------------------------------------------------------------
$ EPA DATA FOR HENRYS LAW CONSTANT CORRELATION FOR AQUEOUS SYSTEMS
(AIR STRIPPER DESIGN MANUAL) REPORT # EPA-450/1-90-003, MAY 1990
$ (1) ln(H)(P in KPa) = c1
$ value of the species-dependent constant, C1 is given in this dat-
abank.
$ C1 = LN (H-EPA * DENH2O @ 25C * ATM TO KPA FACTOR)
$ C1 = LN (H-EPA*55274.098*101.325)
$------------------------------------------------------------------------------
ADDBANK TYPE=HENRY, NAME=EPA
$ BROMOTRIFLUORO METHANE
ADD 8030125, 16020200,TEMP(K)=200.0, 500.0, PRES(KPA)= 1.0,10000.0,*
CODE=5,DATA 13.23581, 0.00, 0.00, 0.000E+00
$ CHLOROTRIFLUORO METHANE
ADD 8030035, 16020200,TEMP(K)=200.0, 500.0, PRES(KPA)= 1.0,10000.0,*
CODE=5,DATA 13.23581, 0.00, 0.00, 0.000E+00
END

Example 2, SRKM and ALPHA Databanks

The input file for this example is shown in Figure 4-2. In this example there are
SRKM kij and alpha databanks specific to the project which are both named
PROJ94. This will allow all project-specific thermodynamic data to be accessed by
project personnel by using these databanks in PRO/II. On any property statement the
keywords ALPHA=PROJ94, BANK=PROJ94 will allow this data to be accessed.

NOTE: The binary kij SRKM databank is available in PROVISION while the alpha
databank is not.

Figure 4-2: Example 2 Input File

$ +------------------------------------------------------------------------+
$ ! MAINTENANCE AND ENHANCEMENT RECORD !
$ ! ======================================= !
$ ! DATE WHO REASON BRIEF DESCRIPTION OF CHANGES !
$ ! 01 SEP 94 XXX CREATE BINARY BANK = SIMSCI FOR SRKM !
$ !------------------------------------------------------------------------+
$ ! BUILD BINARY DATABANK FOR SRKM CUBIC EOS !
$ ! CODE = 1 FROM VLE, PTXY OR PTX OR TXY DATA !
$ ! = 2 FROM PTXY DATA BY FIXING INFINITE DILUTION GAMMAS !
$ ! = 3 FROM SOLUBILITY (LLE) DATA
!
$ ! = 4 FROM HENRYS CONSTANTS
!
$ ! = 5 FROM INFINITE DILUTION GAMMAS
!
$ ! = 6 FROM ESTIMATED VALUES
!
$ ! ADD LIBID(1), LIBID(2), TEMP(K)= , CODE= ,*
!
$ ! DATA K12A, K12B, K12C, C12, *
!
$ ! K21A, K21B, K21C, C21
!
$ +---------------------------------------------------------------------------+

Sample LIBMGR Input Files LIBMGR and COMPS Users Guide

4-2 October 1994
 ADDBANK TYPE=SRKM, NAME=PROJ94
$C3H8, PROPANE, 9010130 (2) / C5H13NO2, MDEA, 5030093 (1)
ADD 5030093, 9010130, TEMP(K)=273.15, 423.15, CODE=1, *
DATA 1.3032, -396.85 , 71786.7, 1.0, 1.3032, -396.85 ,
71786.7, 1.0
$C3H8, PROPANE, 9010130 (2) / C6H14O4, TEG, 2030135 (1)
ADD 2030135, 9010130, TEMP(K)=298.15, 398.15, CODE=1, *
DATA 0.274316, -30.2786, 0.0, 1.31866, 0.321971, -38.8452,
0.0, 0.238474
$C3H8, PROPANE, 9010130 (1) / C6H6, BENZENE, 12010010 (2
ADD 9010130, 12010010, TEMP(K)=298.15, 398.15, CODE=0, *
DATA 0.0565 , 0.0, 0.0, 1.0, 0.0565 ,
0.0, 0.0, 1.0
$ C4H10, BUTANE, 9010010 (1) / C5H12O, MTBE, 6010053 (2)
ADD 6010053, 9010010, TEMP(C)= 0.0, 100.0, CODE=1, *
DATA -0.029122 , 13.6470 ,0.0 , 1.0, -0.012436 , 8.6048 ,0.0
, 1.0
$ +---------------------------------------------------------------------------+
$ ! MAINTENANCE AND ENHANCEMENT RECORD !
$ ! ====================================== !
$ ! DATE WHO REASON BRIEF DESCRIPTION OF CHANGES !
$ ! 06/11/94 CHT CREATE ALPHA BANK = SIMSCI
!
$ +---------------------------------------------------------------------------+
$ ! BUILD ALPHA DATA BANK FOR CUBIC EOS
!
$ ! REFS = 1 VAPOR PRESSURE DATA FROM DIPPR LIBRARY !
$ ! = 2 VAPOR PRESSURE DATA FROM SIMSCI LIBRARY !
$ ! = 3 VAPOR PRESSURE DATA FROM VARGAFITICS HANDBOOK !
$ +---------------------------------------------------------------------------+
ADDBANK TYPE=ALPHA, NAME=PROJ94
$AR, ARGON, 19010030 0001
$ TC (K)= 150.86, PC (KPA)= 48.64E+02
$ TEMP(K)= 83.75, 148.04, PRES(KPA)= 6.85E+01, 44.00E+02
ADD 19010030, REFS=2,*
DATA 106, 0.24, 0.0969914, 0.920148 , 3.09204 /*
206, 0.09, 0.471960E-01, 0.914126 , 2.87513 /*
306, 0.09, 0.806544E-01, 0.918744 , 3.42039
$
$CH4, METHANE, 9010090
$ TC (K)= 190.55, PC (KPA)= 46.00E+02
$ TEMP(K)= 90.00, 186.77, PRES(KPA)= 1.08E+01, 40.94E+02
ADD 9010090, REFS=2,*
DATA 106, 0.25, 0.514379 , 0.990255 , 1.00000 /*
205, 0.14, 0.119488 , 0.904017 /*
305, 0.25, 0.207524 , 0.911332
$CH4O, METHANOL, METHYL ALCOHOL, CARBINOL, 2010120
$ TC (K)= 512.58, PC (KPA)= 80.96E+02
$ TEMP(K)= 186.00, 499.36, PRES(KPA)= 9.05E-04, 64.66E+02
ADD 2010120, REFS=2,*
DATA 106, 0.15, 0.679719 , 0.909715 , 1.99962 /*
206, 0.31, 0.751509 , 0.932019 , 1.60424 /*
306, 0.16, 0.673144 , 0.907435 , 2.06668
$CH4S, METHANETHIOL, METHYL MERCAPTAN, 15010050
$ TC (K)= 469.95, PC (KPA)= 72.35E+02
$ TEMP(K)= 223.15, 451.13, PRES(KPA)= 5.98E+00, 55.21E+02
ADD 15010050, REFS=2,*
DATA 106, 2.07, 0.178317 , 0.823360 , 2.16878 /*
206, 0.13, 0.136629 , 0.864102 , 2.40274 /*
306, 0.13, 0.156653 , 0.881424 , 3.09207

LIBMGR and COMPS Users Guide Sample LIBMGR Input Files

October 1994 4-3
 $COS, CARBONYL SULFIDE, 15010020
$ TC (K)= 375.15, PC (KPA)= 58.77E+02
$ TEMP(K)= 162.15, 369.13, PRES(KPA)= 1.79E+00, 52.30E+02
ADD 15010020, REFS=2,*
DATA 105, 2.03, 0.260172 , 0.885417 /*
205, 2.01, 0.180003 , 0.877936 /*
305, 2.04, 0.275877 , 0.886960
END

Example 3, Azeotrope Databank

The input file for this example is shown in Figure 4-3. This databank has some spe-
cial considerations. PRO/II only determines liquid activity parameters from homoge-
neous azeotropes so any heterogeneous azeotropes, such as most water/hydrocarbon
binaries, should not be included in an azeotrope databank.

Figure 4-3: Example 3 Input File

$ +---------------------------------------------------------------------------+
$ ! MAINTENANCE AND ENHANCEMENT RECORD !
$ ! ================================== !
$ ! DATE WHO REASON BRIEF DESCRIPTION OF CHANGES !
$ ! 24 JUN 94 XXX INITIAL IMPLEMENTATION !
$ ! HOMOGENEOUS AZETROPES !
$ ! SOURCE 1: AZEOTROPIC DATA -III !
$ ! LEE H. HORSLEY, ADVANCES IN CHEMISTRY SEREIES, #116 !
$ ! ACS, WASHINGTON, D.C. 1973 !
$ ! REFS REFER TO HORSLEYS REFERENCES !
$ +---------------------------------------------------------------------------+
ADDBANK TYPE=AZEOTROP, NAME=HORSLEY
$n-HEXANE, 1-HEXYNE$
ADD 9010060, 11070060, TEMP(C) = 67.20, PRES(MMHG) = 760.00,*
SOURCE = 1, REF = 498f
$1-HEXANOL, CYCLOHEXANONE$
ADD 2010090, 13020020, TEMP(C) = 155.65, PRES(ATM) = 1.00,*
SOURCE = 1, REF = 552
$FORMIC ACID, cis-1,3-DIMETHYLCYCLOHEXANE$
ADD 1010060, 10030050, TEMP(C) = 89.00, PRES(ATM) = 1.00,*
SOURCE = 1, REF = 562
$n-UNDECANE, NITROMETHANE$
ADD 9050050, 14010055, TEMP(C) = 100.01, PRES(MMHG) = 748.00,*
SOURCE = 1, REF = 613
END

Sample LIBMGR Input Files LIBMGR and COMPS Users Guide

4-4 October 1994
 Chapter 5
COMPS Users Guide
Overview
COMPSTM version 4.30 (October 1994), the SIMSCI component lookup program,
is a stand-alone IBM PC-compatible DOS program that allows the user to search
and retrieve name, formula, and ID information for components in the SIMSCI,
PROCESS, and DIPPR databanks as well as the OLI databanks used by the electro-
lyte version of PRO/II. Please refer to Chapter 11, Component Definition, and Chap-
ter 162, (the Electrolyte insert) of the PRO/II Keyword Input Manual for more
information about databanks.
The program consists of the following files which will be copied to the COMPS di-
rectory:
COMPS.EXE
CNAME.DAT
ANAME.DAT
SIMSCI.DTX
OLILIB.DTX

LIBMGR and COMPS Users Guide COMPS Users Guide

October 1994 5-1
Running COMPS
1. Change to the correct directory and start the COMPS program by typing the
commands shown below:

C:
CD \SIMSCI\COMPS
COMPS
2. Choose a search option from the main menu as described below and press
<Enter>. Press <Esc> at any time to exit. The main menu provides the fol-
lowing options:

Figure 5-1: Component Search Options

COMPS Users Guide LIBMGR and COMPS Users Guide

5-2 October 1994
Description of Each Option
Option 1: Search on SIMSCI/OLI ID or Alias
PRO/II keyword input files identify chemical components by an ID name or an alias.
A component has only one ID name, but it may have up to four aliases. For exam-
ple, water has an ID name H2O and two aliases, WATER and H20. Additionally, the
user may search by using the OLI Electrolyte Model Name as another alias for any
Electrolyte capable components.
Example: hacr
The input may be entered in either upper or lower case. You will see that this com-
ponent is Acrylic Acid.
COMPS produces a single screen output for each match as shown in Figure 5-2.

Figure 5-2: COMPS Screen Output for Component HACR

Normal boiling point, molecular weight and specific gravity displayed are from the
reference databank indicated. The CAS number is the Chemical Abstract Service
reference number.
For components in electrolyte models, the program will identify the name which
must be used in building user-added electrolyte models next to the Elec Model Name
field.

LIBMGR and COMPS Users Guide COMPS Users Guide

October 1994 5-3
 Components are from three sources as shown in Table 5-1.

Table 5-1: Component Sources

Conventional (SIMSCI, PROCESS, DIPPR databanks) SIMSCI

Electrolyte only (OLILIB databank) OLI
Both Conventional and Electrolyte SIMSCI / OLI

Option 2: Search on Component Name

Enter a component name or partial name to find all matches to this string. The pro-
gram allows exclusive, i.e. exact match, or inclusive, i.e. partial matches. To swap
between inclusive and exclusive basis press the <F2> key before entering the name
to match. This input is not case sensitive.
An inclusive match with ETHYLENE will find all SIMSCI components with ETH-
YLENE in their names. However, if you swap the basis to exclusive prior to enter-
ing the name, then only ETHYLENE (C2H4) will be found. Use the <F1> key to
terminate a search after viewing the result. Any other key will continue the search.

Option 3: Search on Component Formula

You may enter a molecular formula or partial formula, and search for components
with matching formulas. This option includes inclusive and exclusive search basis
as described above. Formulas are case sensitive. To find sodium chloride enter
NaCl. An exclusive search will find it directly while an inclusive search will find all
components with 1 sodium atom and 1 chloride atom. To find all components with 3
Carbon atoms, use <F2> to switch to inclusive search basis and enter C3.

Option 4: Search on SIMSCI ID Number

SIMSCI ID numbers are sometimes required when building user-added component
databanks. Please refer to PRO/II Technical Bulletin #2.0. This option allows easy
retrieval of these ID numbers which are unique for each component.

COMPS Users Guide LIBMGR and COMPS Users Guide

5-4 October 1994
 Special Considerations for Electrolyte Models
The Electrolytes Utility package distributed with the electrolyte version of PRO/II al-
lows the user to build and link in user-added electrolyte models. All components
available for electrolyte model generation are covered in the OLILIB and SIMSCI
databanks. Consequently, COMPS can be used to determine whether or not an elec-
trolyte model can be generated that contains all the components used in the applica-
tion of interest.
The COMPS program indicates the component name that must be used for model
generation as the Elec Model Name. If a component is retrieved that does not dis-
play the Elec Model Name, then it is not available for electrolyte applications.
Phase availabilities for components that are found in both the SIMSCI and OLILIB
databanks differ. The OLILIB phase field gives the phase availability for the
OLILIB databank. Similarly, the SIMSCI phase field gives the phase availability for
the SIMSCI databank.

NOTE:

1. OLILIB phases include an entry marked IN which stands for INFLOW-

only. An inflow-only species completely dissociates into ions in solution.
2. Component names used in model generation with the utility package can be
used directly on the LIBID statement in a PRO/II keyword input file. The
COMPS program allows the user to identify other names for these compo-
nents that can be used on the LIBID statement.

As an example, consider a model generated using the component names

NA2CO3.1H2O and NA2CO3.10H2O. The user can either enter these two model
component names on the LIBID statement or the unique 8 character names
NA2CO3.1 and NA2CB.10.

LIBMGR and COMPS Users Guide COMPS Users Guide

October 1994 5-5
 This page intentionally left blank.

COMPS Users Guide LIBMGR and COMPS Users Guide

5-6 October 1994
 Index
A L
Alpha form codes 3-11 LIBMGR
ASCII input file 1-4 conventions 2-4
Azeotrope 4-4 how it interacts with
PRO/II and PROVISION 1-3
C input file
output file
1-4, 3-1
1-4
COMPS overview 2-1
running 5-2 running 2-3, 3-12
search on component name 5-4 using LIBMGR on
search on formula name 5-4 varying platforms 1-3
search on SIMSCI ID number 5-4 what is it 1-1
search on when should you use it 1-2
SIMSCI/OLI ID or alias 5-3
search options 5-2 P
special considerations
for electrolyte models 5-5 Process database 1-1
what is it 5-1 Pure component data,
specifications of 2-1
D
S
Databanks
binary 2-2 Sample input file 4-1
unary 2-1 Setting up a user library 1-4
DATAPREP 2-1 SIMSCI Pure Component database 1-1

LIBMGR and COMPS Users Guide Index

October 1994 I-1