Ansys Reaction Workbench Tutorial Guide 2023 R1

Ansys Reaction Workbench Tutorial Guide
ANSYS, Inc. Release 2023 R1

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Table of Contents
1. Reaction Workbench Tutorial Guide Introduction .................................................................................. 1
2. Tutorial Lessons ...................................................................................................................................... 3
2.1. Determining a Surrogate for Gasoline ............................................................................................... 3
2.1.1. Chemistry Set for SBO Sample .................................................................................................. 6
2.2. Mechanism Reduction for Compression Ignition Conditions .............................................................. 6
2.2.1. Guidelines for Selecting Mechanism Reduction Methods ........................................................ 14
2.3. Mechanism Optimization for Ignition-delay Times for Propane Autoignition .................................... 15
2.3.1. Project Description and Setup ................................................................................................ 15
2.3.2. Project Setup ......................................................................................................................... 15
2.3.3. Project Results ....................................................................................................................... 15
2.4. Optimization of a Surface Mechanism for Deposition of Silicon Nitride ............................................. 17
2.4.1. Project Description and Setup ................................................................................................ 17
2.4.2. Project Setup ......................................................................................................................... 17
2.4.3. Project Results ....................................................................................................................... 19
Bibliography ............................................................................................................................................... 21
Release 2023 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
of ANSYS, Inc. and its subsidiaries and affiliates. iii
iv of ANSYS, Inc. and its subsidiaries and affiliates.
List of Figures
2.1. Operation Setup panel for Surrogate Blend Optimizer projects ................................................................ 3
2.2. Composition matching distillation curve, lower heating value, several fuel classes .................................... 5
2.3. Session Control panel in the Mechanism Reduction utility ....................................................................... 7
2.4. Select Operations panel in the Mechanism Reduction utility .................................................................... 9
2.5. Select Targets panel for the Mechanism Reduction utility ....................................................................... 10
2.6. Define Tolerances panel for the Mechanism Reduction utility ................................................................. 11
2.7. Select Species panel for the Mechanism Reduction utility ...................................................................... 11
2.8. Select Conditions panel in the Reaction Workbench Mechanism Reduction interface ............................. 12
2.9. Run Session panel in the Mechanism Reduction interface ...................................................................... 12
2.10. Reduction Results panel for the Mechanism Reduction utility .............................................................. 13
2.11. Comparison of the initial and optimized propane mechanism with user data for ignition time .............. 16
2.12. Operation Setup panel of the Global Mechanism Optimization project for optimizing surface kinetics
mechanism ................................................................................................................................................ 18
2.13. Pop-up panel to select reactions from the surface mechanism to optimize ........................................... 18
2.14. Select Target Data tab for creating user data template and importing the target data .csv file ............... 19
2.15. Optimize Mechanism panel of the Global Mechanism Optimization project for optimizing surface kin-
etics mechanism ......................................................................................................................................... 20
2.16. Comparison of the initial and optimized surface mechanism with the user data for silicon nitride depos-
ition ........................................................................................................................................................... 20
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vi of ANSYS, Inc. and its subsidiaries and affiliates.
List of Tables
2.1. Components and properties of gasoline blend ........................................................................................ 3
2.2. Target properties for components in gasoline blend ................................................................................ 4
2.3. Selected points from typical boiling point curve (based on ASTM D2887 method) .................................... 4
2.4. Selected fuels ......................................................................................................................................... 4
2.5. Calculated gasoline surrogate composition ............................................................................................. 5
2.6. Summary of mechanism reduction techniques ...................................................................................... 14
2.7. Reduction in target error after optimization and change in rate constants at 1100K for the reactions op-
timized ....................................................................................................................................................... 16
of ANSYS, Inc. and its subsidiaries and affiliates. vii
viii of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 1: Reaction Workbench Tutorial Guide
Introduction
This manual provides tutorials demonstrating how to use Reaction Workbench tools and a list of
guidelines for selecting mechanism reduction methods.
• Tutorial 1 (p. 3) provides the workflow for defining a surrogate fuel using the Surrogate Blend Op-
timizer (SBO).
• Tutorial 2 (p. 6) is an example of targeted mechanism reduction to produce a mechanism with

chemistry and size appropriate for engine simulations.
• Tutorial 3 (p. 15) is an example of mechanism optimization to produce a mechanism for propane
combustor simulations.
• Tutorial 4 (p. 17) is an example of mechanism optimization for a surface kinetics mechanism.
The files for running these tutorials are provided when Ansys Chemkin-Pro Reaction Workbench is in-
stalled, and are located with the other Chemkin-Pro tutorial sample files at the selected installation
location. Other Ansys documentation and tutorials are available from the Ansys Help website.
of ANSYS, Inc. and its subsidiaries and affiliates. 1
2 of ANSYS, Inc. and its subsidiaries and affiliates.
Chapter 2: Tutorial Lessons
2.1. Determining a Surrogate for Gasoline
Begin by selecting the Surrogate Blend Optimizer from the Workbench , or by loading the Surrogate
Blend Optimizer project located in the samples<release_number> directory, where
samples<release_number> is something like samples2021R1. Set up the working directory, the
chemistry set.
The recommended input files for the chemistry set are in the samples<release_number>/ sur-
rogate_blend directory and the surrogate blend sample, surrogate_blend.ckrsg, is in the
samples<release_number> directory. It contains references to an example set of input parameters.
Figure 2.1: Operation Setup panel for Surrogate Blend Optimizer projects
In the example illustrated here, the gasoline mechanism was tagged to include the following fuel species:
c5h10-1, ic8h18, nc7h16, c6h5ch3, and mch
For this example, we choose to model a gasoline blend with the following fuel properties.
Table 2.1: Components and properties of gasoline blend
Component Target Approximate range of

class liq. vol. variation
frac.
Alkenes 5 1–8
Cycloalkanes 10 1 – 10
Tutorial Lessons
Component Target Approximate range of

class liq. vol. variation
frac.
Aromatics 25 10 – 45
Table 2.2: Target properties for components in gasoline blend
Property Target Approximate range of

value variation
RON[a] 91 90 – 99
MON[b] 87 80 – 88
Lower heating 43500 42400 – 45000
value (kJ/kg)
[a] RON: Research Octane Number. Specify on the Ignition Qualiy tab.
[b] MON: Motor Octane Number. Specify on the Ignition Quality tab.
Table 2.3: Selected points from typical boiling point curve (based on ASTM D2887 method)
Distillation Temperature Acceptable range of

Curve Point (K) temperature variation
for testing (K)
T10 324 ±50
T50 368 ±10
T90 422 ±50
Fuel components selected for the surrogate blend should include one or more components for each
major chemical class present in the real fuel. For gasoline, the selected component can within a carbon
number range of 4 to 12, and for diesel it can be from 9 to 24 [2] (p. 21). Selection of the components
also depends on the targets. Select components so they bracket the property values of the targets.
Table 2.4: Selected fuels (p. 4) lists fuels chosen in this tutorial. The components cover all the major
chemical classes in gasoline and cover the range of target values listed in Table 2.2: Target properties
for components in gasoline blend (p. 4) and Table 2.3: Selected points from typical boiling point curve
(based on ASTM D2887 method) (p. 4). Additional components would be required if more points from
the distillation curve are included as targets.
Table 2.4: Selected fuels
Fuel Class Species Fuel Name

Name
Alkenes c5h10-1 1-Pentene
Aromatics c6h5ch3 Toluene
Cycloalkanes mch Methylcyclohexane
iso-Alkanes ic8h18 iso-Octane
n-Alkanes nc7h16 n-Heptane
The next step is to specify the fuel property targets.
Determining a Surrogate for Gasoline
This result is fast, and it shows that the fuels chosen can reasonably represent the required fuel properties.
Summarized below are results of a quick calculation of composition matching to distillation curve, lower
heating value, hydrocarbon ratio, and several fuel classes.
Table 2.5: Calculated gasoline surrogate composition
Species Liquid Volume %

1-Pentene 06.89
Toluene 024.96
Methylcyclohexane 009.50
iso-Octane 046.87
n-Heptane 011.78
Figure 2.2: Composition matching distillation curve, lower heating value, several fuel classes
Tutorial Lessons
The high discrepancy at the T90 results indicates that achieving a value of 422 is not possible given this
set of surrogates. To improve the applicability of the surrogate, we also add styrene, which has a pure
component boiling point of 419 K.
This results in an improvement in the distillation curve.
2.1.1. Chemistry Set for SBO Sample

The tagged fuel file used in this example is described in Chemkin-Pro Reaction Workbench User's
Manual, "Mechanism and Fuel-Property Data".
2.2. Mechanism Reduction for Compression Ignition Conditions

This tutorial demonstrates the capabilities in Reaction Workbench for targeted mechanism reduction.
While Ansys Chemkin-Pro mechanisms cover a large number of surrogate fuels and blends and include
very comprehensive chemistry in terms of ranges of combustion conditions, the direct use of the
mechanisms in engine simulations is impractical, due to the mechanism size. The mechanisms, then,
must be reduced as needed for the application of interest. In this tutorial, we demonstrate the reduction
of an 1883-species full mechanism to a 134-species reduced mechanism, focusing on accurately capturing
n-heptane chemistry; the single component n-heptane surrogate is used to represent diesel combustion
chemistry.
This tutorial highlights the following aspects of the Reaction Workbench mechanism reduction process:
1. Definition of operating range: Specify the operating conditions of interest, such as temperature,
pressure, equivalence ratio and dilution. In this sample, a parameter study of 8 cases varying tem-
peratures from 700–1150 K and equivalence ratios from 1–3 is considered to account for a range of
these conditions.
2. Definition of success criteria: Define the success criteria for the mechanism reduction. This involves
defining "targets" of interest, such as ignition times and emitted species concentrations, and the
degree to which predictions for these targets with the reduced mechanism should match with the
predictions made with the full mechanism.
3. Choice of reduction technique: Decide the sequence of reduction techniques to use. Reaction
Workbench offers the following reduction techniques. This tutorial highlights how Reaction Workbench
facilitates the use of any combination of these techniques.
• DRG (Directed Relation Graph)
• DRGEP (Directed Relation Graph with Error Propagation)
• DRGPFA (Directed Relation Graph with Path Flux Analysis)
• Sensitivity Analysis Option in DRG/DRGEP/DRGPFA
• PCA (Principal Component Analysis)
• QSSA (Linearized Quasi-Steady-State Approximation)
• Linear lumping of isomer species
Mechanism Reduction for Compression Ignition Conditions
• FSSA (Full Species Sensitivity Analysis)
4. Automation and Decision Making: Reaction Workbench automatically creates and tests reduced
mechanisms as they are created, until the optimal reduced mechanism is generated. At the end of
the sequence of reduction steps you can decide the next step to take and/or archive the current
"optimal" mechanism.
In this sample we focus on n-heptane as the fuel, which is frequently used as a 1- component diesel
surrogate. The goal is to generate a reduced mechanism for n-heptane that is as small as possible while
maintaining our specified level of accuracy over the desired range of operating conditions. We use the
14-component diesel surrogate mechanism (diesel_14comp.cks) as the full mechanism for this
project: this mechanism has the requisite n-heptane chemistry pathways of interest.
The mechanism reduction project file is mechanism-reduction__n-heptane.ckmrs in

samples<release_number>/ (in your chemkin directory). The working directory is
samples<release_number>/mechanism_reduction/n-heptane. Once the file is opened in
Reaction Workbench, the first panel in the Reaction Workbench mechanism reduction user interface is
the Session Control panel, as shown in Figure 2.3: Session Control panel in the Mechanism Reduction
utility (p. 7). The first action in this panel is to set the Working Directory (pre-set in this example).
Figure 2.3: Session Control panel in the Mechanism Reduction utility
Next, Ansys Chemkin-Pro projects must be defined (also pre-set in this sample). The Chemkin-Pro project
is used to solve the relevant engineering problem. It is typically set up as a parameter study, in which
parameters are varied to cover the range of conditions of interest for an engineering simulation. For
Chemkin-Pro simulations, the project is usually a 0-D simulation, where the kinetic timescales are rep-
resentative of the real system and the parameter study is used to represent stratification of combustion
conditions, such as temperature and equivalence ratio. The baseline project serves two purposes:
• The mechanism reduction techniques use the solution of this Ansys Chemkin-Pro project to perform
the reduction.
• Once reduced mechanisms are generated, the predictions from this Ansys Chemkin-Pro project will
be used to evaluate the accuracy of the reduced mechanism, by comparison with the full mechanism
predictions, for "targets" of interest (such as ignition time and emission species).
Tutorial Lessons
In Figure 2.3: Session Control panel in the Mechanism Reduction utility (p. 7), two Ansys Chemkin-Pro
projects are requested, the Initial and the Target Chemkin-Pro projects. Both of these are expected to
have the same project setup, except for the mechanism used. The Target Chemkin-Pro project uses the
full mechanism, and predictions using this project form the baseline against which reduced mechanisms
will be evaluated. The Initial Chemkin-Pro project uses the mechanism that must be reduced. In the
first reduction step, the Target and Initial Chemkin-Pro projects are the same, both using the full
mechanism. However, later in this tutorial, follow-up mechanism reduction operations will be used for
further reduction. In those operations, the Initial and Target Chemkin-Pro projects will be different, with
the Initial project using the reduced mechanism from a previous operation.
The choice of the Ansys Chemkin-Pro reactor model used in the Target project depends on the engin-
eering problem of interest. Workbench allows any Chemkin-Pro model to be used for mechanism reduc-
tion. The Chemkin-Pro Batch reactor model is appropriate for most reduction cases. For ease of setup,
a Batch reactor template can be used when performing mechanism reduction, where only the operating
conditions need to be specified. In this tutorial, we are using the Batch reactor template to create a
reduced mechanism for compression-ignition engine conditions. In a compression-ignition engine with
fuel injection, the local equivalence ratios and temperatures are expected to be quite stratified. For the
purposes of reducing the mechanism, the geometry, spray and turbulence effects do not have to be
simulated directly. It is, however, important to consider the range of local operating conditions such as
temperatures and equivalence ratios that result from these effects, when defining the reduction targets.
A range of initial temperatures and equivalence ratios are specified in the batch-reactor Chemkin-Pro
project, through the use of a parameter study. This allows the 0-D model to be used to represent the
local stratified conditions in the engine:
• Initial equivalence ratios of 1–3.
• Initial temperatures of 700–1150 K.
• Initial pressure of 50 atm. This pressure was chosen as indicative of pressure close to TDC, where ig-
nition occurs.
Note:
Reduction Root Name can be used to specify the root name of the reduction files, and
therefore provide clarity in file and folder names. For instance, if the root name is n-heptane,
after the drgep001 reduction is completed, those files and folders will be named n-
heptane_drgep001. Note that there is a limit of 256 characters for the path to files, so
ensure that the reduction root name is not too long.
Next, in the Select Operations panel, the sequence of reduction techniques to be used can be specified.
Depending on the full mechanism size and other setup details, a sequence of techniques are pre-pop-
ulated as a good starting point. As appropriate, this sequence of techniques can be modified or more
techniques can be added to the end of this pre-populated list. Figure 2.4: Select Operations panel in
the Mechanism Reduction utility (p. 9) provides the sequence of reduction operations for this sample.
Figure 2.4: Select Operations panel in the Mechanism Reduction utility
Note:
The PCA reduction technique will not be listed as an option in the Select Operations panel,
using this sample. This is because the Ansys Chemkin-Pro project used in this sample does
not include reaction-rate sensitivity analysis. If the PCA technique is desired, the Chemkin-
Pro project must be modified to include sensitivity analysis.
Once the Ansys Chemkin-Pro projects and reduction technique have been specified, we move to the
Select Targets panel, shown in Figure 2.5: Select Targets panel for the Mechanism Reduction utility (p. 10).
This panel and the next help define the success criteria for mechanism reduction. The Workbench per-
forms a series of mechanism reductions that gradually get more aggressive. It is important that you
define criteria by which these series of mechanisms can be evaluated. In this sample, the targets selected
are:
1. Ignition times
2. Emissions-related species:
• NO, NO2
• CO
• C2H2 (representative soot-precursor)
• C3H6 (representative unburned hydrocarbon species
Tutorial Lessons
Figure 2.5: Select Targets panel for the Mechanism Reduction utility
In the next panel, Define Tolerances, you set criteria for how well the predictions for the targets using
the reduced mechanism should match those using the full mechanism. This is specified using absolute
and relative tolerances for each target. The panel is shown in Figure 2.6: Define Tolerances panel for
the Mechanism Reduction utility (p. 11). The way the absolute and relative tolerances are used is defined
in Chemkin-Pro Reaction Workbench User's Manual, in the discussion of "Controlling Target Error in
Skeletal Mechanisms." This sample specifies non-zero values for both absolute and relative tolerances.
This way, the absolute tolerances are effectively used to filter out very small values that do not merit
interest: ignition times below 1 microsec, emissions below 100 ppm for CO, propene, and acetylene,
and 10 ppm for NO and NO2 are ignored when comparing the full and reduced mechanism predictions.
The relative tolerances are set to 10% for all targets. These tolerance values are based on the guidance
in the Mechanism Reduction Best Practices, available on the Ansys Help website.
Note that the "Values used for comparison" column in Figure 2.6: Define Tolerances panel for the
Mechanism Reduction utility (p. 11) for this sample uses maximum values for acetylene, CO and NO,
and end-point for ignition times. There are three options in this column that you can select, as shown
in Figure 2.6: Define Tolerances panel for the Mechanism Reduction utility (p. 11).
1. The first option, the profile, is the most stringent. For the case of the acetylene target, for instance,
for each time point in the profile, the acetylene predictions from the full and reduced mechanism
are compared to see if they match within the specified tolerances. So, even though the profile shapes
might match qualitatively, if there is a slight shift in the profiles on the order of tens of microseconds,
it could potentially violate the user-specified tolerances for some of the time points.
2. The second option, which is less stringent, compares the end-point values only (the values at the
end time), when comparing the full and reduced mechanism predictions.
3. The third option, also less stringent than option 1, compares the maximum point values only, when
comparing the full and reduced mechanism predictions. It does not matter if the maximum values
are reached at different time locations. In this sample, for all the emission-related species, the max-
imum option is chosen. This does not guarantee that the trends of species profiles using full and
reduced mechanisms would match, and it is a good idea to check these profiles for a few cases
manually after mechanism reduction.
Note:
For demonstration purposes only, this sample was run using only the last ignition time as
the target (that is, for cases with multiple ignition times, use only the last value as target).
This was set under Edit > Preferences, and checking the Use Last Ignition Time as Target
Parameter check box. If this setting is not used, the more stringent condition of using all
ignition-time values as targets will be employed.
In general, as more accuracy is sought from the reduced mechanism, the size of the reduced mechanism
increases. You can control this balance between accuracy and size of the reduced mechanism using
the number of targets defined and the accuracy sought for those targets.
Figure 2.6: Define Tolerances panel for the Mechanism Reduction utility
In the Select Species panel shown in Figure 2.7: Select Species panel for the Mechanism Reduction
utility (p. 11), the defaults are used for species that should not be removed during mechanism reduction:
fuel, oxidizer, combustion products, and the targets.
Figure 2.7: Select Species panel for the Mechanism Reduction utility
Tutorial Lessons
Next, in the Select Conditions panel, all the eight parameter studies covering 700–1150 K and equivalence
ratios of 1–3 that were defined in the Ansys Chemkin-Pro project are selected. So, the reduced mechanism
would be valid for all these conditions.
Figure 2.8: Select Conditions panel in the Reaction Workbench Mechanism Reduction interface
Next, in the Run Session panel, the Session can be started and interrupted. Results of a particular reduc-
tion can be viewed using the View Results icon. Figure 2.9: Run Session panel in the Mechanism Reduction
interface (p. 12) shows the Run Session panel.
Figure 2.9: Run Session panel in the Mechanism Reduction interface
Finally, in the Reduction Results panel, the results of any reduction operation can be viewed. Fig-
ure 2.10: Reduction Results panel for the Mechanism Reduction utility (p. 13) shows the results after
the mechanism reduction operation is finished for a DRGEP operation. A series of reduction runs are
performed automatically, gradually getting more aggressive. Reductions that exceed user-specified
tolerances are rejected. Rejections are highlighted in red in the panel, for instance Trial 4. In this sample,
DRGEP is used. All of the trial runs are performed in an automatic fashion, so as to generate the smallest
mechanism possible while obeying user-specified tolerances for the targets specified. The Plot Compar-
ison option shown in the figure provides a visual understanding of how well the full and reduced
mechanism predictions compare. The "Target Tol." column shows the maximum discrepancy for that
trial, relative to user-specified tolerances; a value of 100% indicates the maximum user-specified tolerance
has been met. Since parameter studies are involved in this sample, seeing the bubble help for the
numbers in the "Target Tol." column is useful, as it shows the maximum discrepancy for each of the
targets, and the parameter-study Run number associated with this maximum discrepancy.
Figure 2.10: Reduction Results panel for the Mechanism Reduction utility
The sequence of reduction techniques yielded a 134-species reduced mechanism. Beyond a certain
point, further reductions do not yield substantial returns on the mechanism reduction. In this sample,
DRG, DRGEP, DRGPFA, isomer lumping, and species sensitivity analysis techniques were used. Additional
reduction techniques are also available in Reaction Workbench.
Note:
DRG and DRGEP are among the computationally fastest and most efficient reduction tech-
niques. These are the workhorses for reduction, especially for large mechanisms. Species
sensitivity analysis techniques (both DRG- and DRGEP-based) are time-intensive, and so best
used near the end of the reduction (that is, on smaller, reduced mechanisms).
This 134-species mechanism matches all targets within the user-specified tolerances (see Figure 2.6: Define
Tolerances panel for the Mechanism Reduction utility (p. 11) for original user-specified tolerances). Note
that if tolerances are relaxed or the parameter studies are run with narrower ranges of temperatures
or equivalence ratios, further reduction is possible.
Tutorial Lessons
2.2.1. Guidelines for Selecting Mechanism Reduction Methods

As demonstrated in this tutorial, the use of several reduction methods through iterative reduction
operations can be more effective than using a single method. Table 2.6: Summary of mechanism re-
duction techniques (p. 14) below summarizes briefly the recommendations for use of the different
methods available, as well as expectations regarding the degree of reduction and computational time
of each. In general, DRG and DRGEP are the recommended starting methods for all reductions.
Table 2.6: Summary of mechanism reduction techniques
Reduction Computational Level of Comments

technique cost reduction
DRG, Low Intermediate Recommended for the first stage
DRGEP of mechanism reduction:
computationally fast, reasonable
amount of reduction. Recommend
iterating between these two
techniques for the first few
reduction steps.
DRGPFA More than DRG, More than Recommended for use after DRG
DRGEP DRG, and DRGEP.
DRGEP
Isomer Low Intermediate Best to use after some other
lumping mechanism reduction, such as
DRG/DRGEP, so that lumping can
be more effective.
Sensitivity High Severe Effective severe-reduction
analysis technique, but the technique is
with DRG computationally costly, so better
or DRGEP to use on a mechanism already
reduced as far as possible using
DRG or DRGEP alone.
PCA High Intermediate DRG/DRGEP performs a similar role
as PCA. DRG/ DRGEP are preferred
to PCA, due to two factors: (a) PCA
is computationally expensive due
to the requirement of sensitivity
calculations, and (b) due to the
need to perform eigenvalue
analysis over a large matrix, PCA is
less robust than DRG/DRGEP.
QSSA High Intermediate Best when used on a small
mechanism, since the
computational cost can be
significant. In addition, this method
also requires eigenvalue analysis,
which may have robustness issues
when the number of species is very
large.
Mechanism Optimization for Ignition-delay Times for Propane Autoignition
Reduction Computational Level of Comments

technique cost reduction
FSSA High Severe Extremely time-consuming process, but
is effective. So, recommended for use
after several iterations of DRG, DRGEP,
DRGPFA, lumping, and sensitivity, which
may have robustness issues when the
number of species is very large.
2.3. Mechanism Optimization for Ignition-delay Times for Propane

Autoignition
2.3.1. Project Description and Setup

This tutorial demonstrates the Global Mechanism Optimization capability in Reaction Workbench.
This lesson uses the 40-species propane mechanism with 175 reactions and thermodynamic data
from the University of California, San Diego [3] (p. 21) as described in Section 2.9, Chemistry Sets, in
the Chemkin-Pro Tutorials. The reactor conditions are similar to those described in the Chemkin-Pro
Tutorials in the lesson, "Ignition-delay Times for Propane Autoignition," and are relevant to the premixed
combustion in gas turbines.
2.3.2. Project Setup

The project file is mechanism_optimization__propane_ignition.ckmop, located in the
samples<release_number directory. Supporting files are located in the mechanism_optimiz-
ation subdirectory. The corresponding Chemkin-Pro reactor used for the optimization is a closed
homogeneous reactor. The conditions of the reactor represent the shock tube experiments of Lam
et al. [1] (p. 21) for measuring ignition times of the propane/O2/Ar mixture at 6 atm and phi = 0.5.
Five temperature points in the range of 1021K – 1202K are included in the parameter study.
Measured ignition time data [1] (p. 21) are used as the optimization target. The data are provided in
the Lam2011_propane-O2-Ar_phi0.5_6atm.csv file, which can be imported on the Select
Target Data panel. This file format adheres to the template generated from the Select Target Data
tab and includes ignition time data for the temperature values and with its order identical to those
used in the Chemkin-Pro parameter study. For ignition times, the endpoint value should be used for
comparing target values and that predicted using an optimized mechanism.
Default values are used on the Optimizer Setup tab, except the number of function evaluations have
been drastically reduced to 20 and 10 for global and local optimization methods, respectively, to reduce
simulation time. Note that the maximum number of evaluations specified is not strictly honored but
used as guidance only. The actual number of function evaluations or iterations during optimization
will be more than the value specified.
2.3.3. Project Results

The optimizer identified the top reactions that had the greatest impact on the target. The ratios of
optimized to initial rate constants for those reactions are listed in Table 2.7: Reduction in target error
after optimization and change in rate constants at 1100K for the reactions optimized (p. 16) along
Tutorial Lessons
with the level of reduction achieved in the target error. Comparison of the calculated ignition times
using the initial and optimized mechanisms to the data are shown in Figure 2.11: Comparison of the
initial and optimized propane mechanism with user data for ignition time (p. 16). Further optimization
may be achieved by increasing the number of function evaluations for the optimization methods.
Table 2.7: Reduction in target error after optimization and change in rate constants at 1100K
for the reactions optimized
Target error BEFORE → AFTER optimization = 0.082 → 0.013

No. Reaction k(optimized/initial) at 1100K
138 C3H4+OH=C3H3+H2O 0.69
145 C3H5+OH=C3H4+H2O 0.72
147 C3H3+HO2=OH+CO+C2H3 0.16
150 C3H6+OH=C3H5+H2O 1.86
154 C3H5+HO2=C3H6+O2 2.39
155 C3H5+HO2=OH+C2H3+CH2O 7.05
164 C3H8+O=I-C3H7+OH 4.58
165 C3H8+O=N-C3H7+OH 11.59
166 C3H8+OH=N-C3H7+H2O 0.89
167 C3H8+OH=I-C3H7+H2O 0.47
Figure 2.11: Comparison of the initial and optimized propane mechanism with user data for
ignition time
Optimization of a Surface Mechanism for Deposition of Silicon Nitride
2.4. Optimization of a Surface Mechanism for Deposition of Silicon Nitride
2.4.1. Project Description and Setup

This tutorial demonstrates the Global Mechanism Optimization capability in Reaction Workbench to
optimize a surface kinetics mechanism. The tutorial uses a model for the CVD of silicon nitride in a
process that operates at a low pressure of 1.8 Torr, and a high temperature of 1440 C. Modeling of
the process using a steady-state PSR model is described in a lesson in the Chemkin-Pro Tutorials, "PSR
Analysis of Steady-state Thermal CVD" (section 4.1.2). That manual also provides a description of the
chemistry set used, in the section, "Silicon Nitride CVD from Silicon Tetrafluoride and Ammonia." The
gas phase mechanism includes 17 species and 33 reactions. The surface mechanism contains 6 surface
sites, bulk phase Si(D) and N(D), and 6 reactions.
2.4.2. Project Setup

The project file is mechanism_optimization__psr_cvd.ckmop, located in the samples<re-
lease_number> directory. Supporting files are located in the mechanism_optimiza-
tion\PSR_CVD subdirectory. The corresponding Chemkin-Pro reactor model setup is the same as
that described in the tutorial mentioned previously of the Chemkin-Pro Tutorials, except for one
modification. The variation in inlet fractions of SiF4 has been modeled here as a Parameter Study
and not as Continuations. There are five parameter runs where the mole fraction of SiF4 increases
from 0.14 to 0.22.
User-provided data are selected as the target for optimization, as shown in Figure 2.12: Operation
Setup panel of the Global Mechanism Optimization project for optimizing surface kinetics mechan-
ism (p. 18) . We will optimize the surface mechanism by selecting the check box. In addition, the
option to optimize only selected reactions has been selected. Reactions can be selected by clicking
the View/Select button, which brings up the panel as shown in Figure 2.13: Pop-up panel to select
reactions from the surface mechanism to optimize (p. 18). Reaction 2 has been selected for optimiz-
ation in this example. Multiple reactions can be selected if needed. On the next tab of Select Targets,
the variable "growth rate SI(D)" has been selected as the optimization target. On the Select Target
Data tab, a .csv file containing the data on growth rate of silicon, SI(D), has been imported. A
formatted template of the .csv file can first be created by clicking the Create User Data Template
button on the same panel. This .csv file contains entries for the parameter study setup from the
Chemkin-Pro project. Target data are added in the last column of this .csv template file. File
Si3N4_deposition_param.csv containing the target data can be found in the working directory.
If more than one target is selected, non-unity weights can be specified on this panel, if needed.
Tutorial Lessons
Figure 2.12: Operation Setup panel of the Global Mechanism Optimization project for optimizing
surface kinetics mechanism
Figure 2.13: Pop-up panel to select reactions from the surface mechanism to optimize
Optimization of a Surface Mechanism for Deposition of Silicon Nitride
Figure 2.14: Select Target Data tab for creating user data template and importing the target
data .csv file
The optimizer setup is the same as that described in Mechanism Optimization for Ignition-delay Times
for Propane Autoignition (p. 15). Function evaluations for global (genetic algorithm) and local (direction
set) optimization methods have been restricted to 20 and 10, respectively, for this example. When
optimizing a large number of reactions, these evaluations would need to be increased. Using the
default number of evaluations of 2000 and 1000 is recommended.
2.4.3. Project Results

The optimizer attempts to optimize the rate parameters of the selected reaction in the surface
mechanism. Note that gas phase reactions are kept as-is when optimizing the surface mechanism
and vice versa. An optimized mechanism, with target error reduced by over an order of magnitude
from the initial, was generated, as shown by the results on the Optimize Mechanism tab (Figure 2.15: Op-
timize Mechanism panel of the Global Mechanism Optimization project for optimizing surface kinetics
mechanism (p. 20)). The optimized mechanism captures the impact of increasing the inlet concentration
of SiF4 on the deposition growth rate of silicon nitride, as shown in Figure 2.16: Comparison of the
initial and optimized surface mechanism with the user data for silicon nitride deposition (p. 20).
Tutorial Lessons
Figure 2.15: Optimize Mechanism panel of the Global Mechanism Optimization project for
optimizing surface kinetics mechanism
Figure 2.16: Comparison of the initial and optimized surface mechanism with the user data for
silicon nitride deposition
Bibliography
[1] Lam, K.-Y., Hong, Z., Davidson, D.F., Hanson, R.K., 2011, "Shock tube ignition delay time measurements
in propane/O2/argon mixtures at near-constant-volume conditions", Proceedings of the Com-
bustion Institute, 33(1), 251-258.
[2] Naik et al., SAE International Journal of Engines (2010) 3, 241–259.
[3] Petrova, M.V., and F.A. Williams, "A Small Detailed Chemical-Kinetic Mechanism for Hydrocarbon
Combustion," Combustion and Flame, 144(3): 526 (2006) .

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• Tutorial 2 (p. 6) is an example of targeted mechanism reduction to produce a mechanism with

c5h10-1, ic8h18, nc7h16, c6h5ch3, and mch

Table 2.1: Components and properties of gasoline blend

Component Target Approximate range of

Component Target Approximate range of

Table 2.2: Target properties for components in gasoline blend

Property Target Approximate range of

Distillation Temperature Acceptable range of

Table 2.4: Selected fuels

Fuel Class Species Fuel Name

The next step is to specify the fuel property targets.

Table 2.5: Calculated gasoline surrogate composition

Species Liquid Volume %

This results in an improvement in the distillation curve.

2.1.1. Chemistry Set for SBO Sample

2.2. Mechanism Reduction for Compression Ignition Conditions

• DRG (Directed Relation Graph)

• DRGEP (Directed Relation Graph with Error Propagation)

• DRGPFA (Directed Relation Graph with Path Flux Analysis)

• Sensitivity Analysis Option in DRG/DRGEP/DRGPFA

• PCA (Principal Component Analysis)

• QSSA (Linearized Quasi-Steady-State Approximation)

• Linear lumping of isomer species

• FSSA (Full Species Sensitivity Analysis)

The mechanism reduction project file is mechanism-reduction__n-heptane.ckmrs in

Figure 2.3: Session Control panel in the Mechanism Reduction utility

• Initial equivalence ratios of 1–3.

• Initial temperatures of 700–1150 K.

Figure 2.4: Select Operations panel in the Mechanism Reduction utility

• C2H2 (representative soot-precursor)

• C3H6 (representative unburned hydrocarbon species

Figure 2.9: Run Session panel in the Mechanism Reduction interface

2.2.1. Guidelines for Selecting Mechanism Reduction Methods

Table 2.6: Summary of mechanism reduction techniques

Reduction Computational Level of Comments

Reduction Computational Level of Comments

2.3. Mechanism Optimization for Ignition-delay Times for Propane

2.3.1. Project Description and Setup

2.3.2. Project Setup

2.3.3. Project Results

Target error BEFORE → AFTER optimization = 0.082 → 0.013

2.4. Optimization of a Surface Mechanism for Deposition of Silicon Nitride

2.4.1. Project Description and Setup

2.4.2. Project Setup

2.4.3. Project Results

[2] Naik et al., SAE International Journal of Engines (2010) 3, 241–259.

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