Integrated Aftertreatment System

Modeling Using GT-POWER

Syed Wahiduzzaman, Weiyong Tang and Seth Wenzel

Gamma Technologies
10th DOE Crosscut Workshop on Lean Emissions Reduction Simulation
May 1st - 3rd, 2007
 Motivations
• Motivations
– Tremendous need for the ability to simulate AT
systems
– Design/development process is increasingly a
collaborative endeavor
– Variety of domain experts (e.g. test, performance,
AT systems, control/calibration) frequently using
disparate tools
– Overall system optimization is ultimately the goal
– A common simulation environment is a necessity
 Goals and Approach
• Goals
– Provide an integrated tool
– Flexible environment capable of handling customized kinetics
– Facilitate communication and collaboration between various
domain experts
– Minimize learning curve
– Eliminate the need of users written code to input kinetics

• Approach
– Specialized AT object (DPF, CatalystBrick) as flow component
– Chemistry library templates to input customized kinetics
– Built directly into GT-Power library sharing existing
capabilities, look and feel
Concept: Chemistry Library
Templates

Burner, hydrolysis
Catalyst
ChemKin

Catalyst with storage

 Geometric and Thermal
Specifications

Catalyst Brick

Diesel Particulate
Filter

0D or 1D
 Kinetics Specification

GlobalReactions
Template
 Principle

• Chemistry component turns a flow

component into a reactor when connected
to it
 Collaborative Simulations
• Test cell data: Calibration of engine
models, generation maps and fits (e.g.
emissions, mean value, neural network
models)
• Generation of boundary conditions for
standalone simulation of AT unit models
(e.g. simulated test cycle data)
• Validation of unit models
• Integration of unit models into system
model
• Control system modeling
Generation of BC for Standalone
AT Models

EngCylEmisMaps
SpeciesSampler
(from Test cell)
 To AT Group
SpeciesSampler Output:

Pressure Concentrations
Temperature
Flow Rate
 An standalone Model for
Catalyst Domain Experts

Kinetics

SpeciesSampler or CatalystBrick
Experimental Data
 Examples
and
Applications
 DPF Model

Lumped model P, T, fm

 Uniform temperature at gas and solid phases

 Uniform wall flow distributions
 Computational efficiency

P1, T1, fm1

1D quasi-steady model Ts

P2, T2, fm2

 Axially different temperature and pressure

 Non-uniform wall flow distributions
 Detailed information
 Deep Bed Filtration/Pressure Drop
Deep-Bed Filtration Model
wall flow

Schematic of Pressure Drop

Soot Deposit Inlet Channel

wall flow Wall

min,1

1 mc,1 = E1 x min,1 ∆P1 ∆P2

Plug
∆P3
min,2 = min,1 – mc,1 Wall

Substrate Wall Thickness

2 mc,2 = E2 x min,2
min,3 = min,2 – mc,2 ∆P4
∆P5 ∆P6
• •
• •
• •
n-1 mc,n-1 = En-1 x min,n-1
Outlet Channel
min,n = min,n-1 – mc,n-1
n mc,n = En x min,n
∆Ptotal = ∆P1 + ∆P2 + ∆P3 + ∆P4 + ∆P5 + ∆P6
mout = min,n – mc,n
Channel Length

Study deep bed filtration using theories

of uniform spherical collectors
and Brownian diffusion.
 Experimental Validations
Table 1: DPF Specifications for Simulation
Type EX-80* CCRT**
Trap Diameter (mm) 229 267
Channel Length (mm) 305 305
Channel Width (mm) 1.5 1.49
Wall Thickness 0.31 0.305
Number of Inlet Channels 6013 8659
Wall Porosity 0.48 0.52
Pore Diameter (mm) 0.0125 0.013
Bulk Density (kg/m3) 1400 1400
Specific Heat (J/kg-K) 1120 1120
Thermal Conductivity (W/m-K) 2.092 2.092

* Uncatalyzed, made by Corning;

** Catalyzed, made by Johnson Matthey.
 Experimental Validation:
with an Uncoated EX-80

7 10

Experimental
6 Lumped model

PM Loading Density (g/L)

8
1-D model
Pressure Drop (kPa)

5
6
4
4
3

2
2

1 0
0 1 2 3 4
Time (hr)

Symbols: measurements as Fig. 5 in SAE 2002-01-1019;

Lines: predictions.
 Experimental Validations:
with an Coated CCRT
Experimental, Lumped model, 1-D model

14 140 16

14
12 120

Pressure Drop (kPa)

12
Pressure Drop (kPa)

10 100
10

Mass (g)
8 80
8
6 60 experimental
retained mass 6 Lumped model
4 40 1-D model
4
oxidized mass
2 20 2

0 0 0
0 1 2 3 4 5 6 7 8 0 10 20 30 40 50 60 70 80 90
Time (hr) Mass Deposited (g)

Symbols: measurements as Figs. 5&6 in SAE 2006-01-0879;

Lines: predictions.
 Experimental Validation:
Active Regeneration by Fuel Injection

22 1100
Experimental , inlet X/L = 0/14
20 , X/L = 2/14
1-D model
, X/L = 7/14
Pressure Drop (kPa)

1000
18 , X/L = 10/14

Temperature (K)
16 900
14
800
12
10 700
8
600
6
4 500
0 50 100 150 200 0 50 100 150 200
Time (sec) Time (sec)

Symbols: measurements as Figs. 8&A.2 in SAE 2003-01-0842;

Lines: predictions.
Kinetics Templates
 GaseousReactions Template

• Elementary gas-phase kinetic mechanisms

• Reactions can be directly typed into the
template or imported from a file
• Advanced feature set
– Reversible and irreversible reactions
– Generalized Arrhenius formulation (A*f(T)*g(P)*Exp(-Ta/T))
– Pressure-Dependent reactions, including:
• Third-body reactions
• Reactions with low pressure limit
• Troe falloff
• SRI falloff
 GlobalReactions Template

• Global kinetic mechanisms

• Arbitrary reaction order and
concentration expression
• Generalized inhibition functions
including Langmuir and Hinshelwood
type
• Support various types of rate
specifications
• Diffusion from and to surface
 SurfaceReactions Template

• All relevant features of GlobalReactions

Template
• Coverage calculation
• Supports storage and arbitrary functions
of coverage in the rate specification
 Building a SCR Model

Step 2:
1: Link
Placeparts
necessary
to create
flow
a flow
objects
model
into project map

Note reaction kinetics has not yet been specified to the SCR.
 Building a SCR Model (Cont.)

Step 3: Input global kinetics to a chemistry template and link

it to flow object SCR-01

Global kinetics
 Building a SCR Model (Cont.)
Step 4: Construct associated control and sensor parts

Reaction kinetics

Catalytic device

NH3 injection controller

Species sensors and
NOx conversion cal.
 Building a SCR Model (Cont.)
Step 5: Unit model testing, calibration and validation
 Building a SCR Model (Cont.)
Step 6: Add subsytems
 Building a SCR Model - Advanced

• User can optionally account for NH3 storage using

‘SurfaceReactions’ template:

Absorption: NH3 + S -> S(NH3)

Desorption: S(NH3) -> NH3 + S

• Where ‘S’ represents a general surface site.

• Specific sites can also be studied: WO3, Ti2O, V205

 Building a SCR Model - Advanced

• User can optionally account for NH3 storage using

‘SurfaceReactions’ template:
Building a SCR Model - Advanced

Desorption: S(NH3) -> NH3 + S

Steady State
Absorption: NH3 + S -> S(NH3)
 Building a SCR Model - Advanced

User can optionally account for NH3 storage using

‘SurfaceReactions’ template:
 DOC + LNT Example

Lean Nox Trap (LNT) Reactions:

 NOx storage forming nitrite:
BaCO3 + 2NO2 + .5O2 => Ba(NO3)2 + CO2
BaCO3 + 2NO + 1.5O2 => Ba(NO3)2 + CO2

 NOx regeneration:

NOx release:
Ba(NO3)2 + 3CO => BaCO3 +2NO + 2CO2
Ba(NO3)2 + H2 + CO2 => BaCO3 +2NO2 + H2O
NOx reduction:
CO + NO => 0.5N2 + 2CO2
NO2 <=> NO + 0.5O2
 DOC + LNT Example

Diesel Oxidation Catalyst (DOC) Reactions:

CO + 0.5O2 => CO2

C3H6 + 4.5O2 => 3CO2 + 3H2O
H2 + 0.5O2 => H2O
NO+0.5O2 => NO2
NO2 => NO+0.5O2
HC + 20.8O2 => 14.6CO2 + 12.4H2O

Note HC stands for diesel fuel (C14.6H24.8).

DOC + LNT Example
DOC + LNT Example
 DOC + LNT Example

Lean Operation 0-10s Rich Operation 10-20s

Kinetic Parameter
Identification
 GlobalReactions Template
Application: Three-Way Catalyst
 CO oxidation:
CO + 0.5O2 => CO2
 HC (unburned and partially burned) oxidations:
CH4 + 2O2 => CO2 + 2H2O
C3H6 + 4.5O2 => 3CO2 + 3H2O
C3H8 + 5O2 => 3CO2 + 4H2O
 NO oxidation:
CO + NO => CO2 + 0.5N2
NO + 0.5O2 => NO2
NO2 => NO + 0.5O2
 H2O formation:
H2 + 0.5O2 => H2O
 Kinetics of 3-Way Catalyst
Inhibition Terms:
Global Reaction Scheme

K expressions for near

equilibrium behavior:
Individual Production Rates:
 Parameter Identification

• Original kinetic set is not applicable and has to

be calibrated

• Parameter optimization are often carried out on:

1. Pre-exponential factor Ai
2. Activation temperature/energy Ei

• Optimization of a total of 16 parameters

8 reactions x 2 values = 16 parameters

 Design of Experiments (DoE)

 TWC: Experimental Inlet Conditions

Minor species inlet mole fractions

Inlet exhaust temperature and mass flow rate

 Test Rig Model
Global Reactions
used to define
chemical kinetics
 Test Rig Model (Cont.)

Error = Sum{(measured-predicted)^2}
User Defined
Error Function

Input for
Measured Data
 DOE Sensitivity Study
• Built-in DOE tools is used to perform sensitivity study
• Latin Hypercube partial factorial
 DOE Sensitivity Results

Sensitivities

Error Function value

of
200 experiments
 DOE Sensitivity Study
• Discovered that the following 3 equations most
significantly affected results:

R1

– R1 and R4 most sensitive

– R2 also sensitive
R4

R2
Final Optimized Parameters

Pre-exponential factor, Activation temperature,

Ai (mole•K/cm3•S) Ei (K)
R#

Optimum Original Optimum Original

1
1.04E+11 1.0E+11 9828.612 9622
2
1.39E+12 1.39E+13 11000 12500
3
3.66E5 3.66E+6 16000 16000
4
3.37E+7 2.2E+7 11967.34 10171
5
8.00E+6 6.7E+7 2100 2000
6
1.39E+12 1.39E+13 11000 12500
7
1.43E+09 4.5E+9 8419.25 8419.25
8
7.71E+7 1.0E+9 8419.25 8419.25
System Integration and
Simulation
 Integrated Model of
Engine, Vehicle and DPF Systems
Typical Results of System
Simulation
 Summary I
• Highly comprehensive and flexible solution:
not hardwired
• Specialized models for DPF
• General tools for chemical/catalytic reactions
• Solves user supplied reaction sets
(mechanisms)
• Can be encrypted into a subassembly or
compound object (black-box)
• Integrated tool: multiple catalysts in series
(+engine + vehicle)
 Summary II
• Single simulation environment (no third
party tool is needed)
• Built-in DOE optimization for parameter
identification
• Can be run as standalone unit model
• or as integrated simulation in GT-SUITE
 New Developments
• Faster Solvers
– Method of lines (Cavendish, Oh, Bissett)
– Quasi-steady hybrid-boundary solution
– Up to two orders of magnitude faster

• 2-D Conduction in
CatalystBrick and DPF

• Kinetics-based combustion
and emissions models
 Thank You!

10th DOE Crosscut Workshop on Lean

Emissions Reduction Simulation
May 1st - 3rd, 2007