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List of Figures
2.1. Operation Setup panel for Surrogate Blend Optimizer projects ................................................................ 3
2.2. Session Control panel in the Mechanism Reduction utility ....................................................................... 7
2.3. Select Operations panel in the Mechanism Reduction utility .................................................................... 9
2.4. Select Targets panel for the Mechanism Reduction utility ....................................................................... 10
2.5. Define Tolerances panel for the Mechanism Reduction utility ................................................................. 11
2.6. Select Species panel for the Mechanism Reduction utility ...................................................................... 11
2.7. Select Conditions panel in the Reaction Workbench Mechanism Reduction interface ............................. 12
2.8. Run Session panel in the Mechanism Reduction interface ...................................................................... 12
2.9. Reduction Results panel for the Mechanism Reduction utility ................................................................ 13
2.10. Comparison of the initial and optimized propane mechanism with user data for ignition time .............. 17
2.11. Operation Setup panel of the Global Mechanism Optimization project for optimizing surface kinetics
mechanism ................................................................................................................................................ 18
2.12. Pop-up panel to select reactions from the surface mechanism to optimize ........................................... 18
2.13. Select Target Data tab for creating user data template and importing the target data .csv file ............... 19
2.14. Optimize Mechanism panel of the Global Mechanism Optimization project for optimizing surface kin-
etics mechanism ......................................................................................................................................... 20
2.15. Comparison of the initial and optimized surface mechanism with the user data for silicon nitride depos-
ition ........................................................................................................................................................... 20
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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
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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 Optimizer
(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.
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Chapter 2: Tutorial Lessons
Begin by selecting the Surrogate Blend Optimizer from the Workbench , or by loading the Surrogate
Blend Optimizer project located in the samples2010 directory. Set up the working directory, the
chemistry set.
The recommended input files for the chemistry set are in the samples2010/ surrogate_blend
directory and the surrogate blend sample, surrogate_blend.ckrsg, is in the samples2010 dir-
ectory. 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:
For this example, we choose to model a gasoline blend with the following fuel properties.
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Tutorial Lessons
Table 2.3: Selected points from typical boiling point curve (based on ASTM D2887 method)
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.
This result is fast, and it shows that the fuels chosen can reasonably represent the required fuel properties.
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Determining a Surrogate for Gasoline
Summarized below are results of a quick calculation of composition matching to distillation curve, lower
heating value, hydrocarbon ratio, and several fuel classes.
Example 2.1: Composition matching distillation curve, lower heating value, several fuel classes
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.
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Tutorial Lessons
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 temperatures 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 de-
fining “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 master mechanism.
3. Choice of reduction technique: Decide the sequence of reduction techniques to use. Reaction Workbench
offers eight reduction techniques, as listed below. This tutorial will highlight how the Workbench facilitates
the use of any combination of these techniques.
4. Automation and Decision Making: Reaction Workbench automatically creates and tests reduced mech-
anisms 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.
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Mechanism Reduction for Compression Ignition Conditions
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 master mechanism for this
project: this mechanism has the requisite n-heptane chemistry pathways of interest.
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
representative 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 master mechanism pre-
dictions, for “targets” of interest (such as ignition time and emission species).
In Figure 2.2: 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
master mechanism, and predictions using this project form the baseline against which reduced mech-
anisms 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
master mechanism. However, later in this tutorial, follow-up mechanism reduction operations will be
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Tutorial Lessons
used for further reduction. In those operations, the Initial and Target Chemkin-Pro projects will be dif-
ferent, 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 pressure of 50 atm. This pressure was chosen as indicative of pressure close to TDC, where ignition
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 master mechanism size and other setup details, a sequence of techniques are pre-
populated 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 2.3: Select Operations panel
in the Mechanism Reduction utility (p. 9) provides the sequence of reduction operations for this sample.
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Mechanism Reduction for Compression Ignition Conditions
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 2.4: 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
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Tutorial Lessons
Figure 2.4: 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 master mechanism. This is specified using absolute
and relative tolerances for each target. The panel is shown in Figure 2.5: 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 master and reduced mechanism predic-
tions. 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 2.5: 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 2.5: 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 master 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 master and reduced mechanism predictions.
3. The third option, also less stringent than option 1, compares the maximum point values only, when com-
paring the master 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 maximum option
is chosen. This does not guarantee that the trends of species profiles using master and reduced mechanisms
would match, and it is a good idea to check these profiles for a few cases manually after mechanism reduc-
tion.
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).
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Mechanism Reduction for Compression Ignition Conditions
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 2.5: Define Tolerances panel for the Mechanism Reduction utility
In the Select Species panel shown in Figure 2.6: 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 2.6: Select Species panel for the Mechanism Reduction utility
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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 mech-
anism would be valid for all these conditions.
Figure 2.7: 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 2.8: Run Session panel in the Mechanism Reduction
interface (p. 12) shows the Run Session panel.
Finally, in the Reduction Results panel, the results of any reduction operation can be viewed. Figure 2.9: Re-
duction 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 auto-
matically, 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 Comparison option shown
in the figure provides a visual understanding of how well the master and reduced mechanism predictions
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Mechanism Reduction for Compression Ignition Conditions
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 para-
meter 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 2.9: 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 2.5: 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.
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Tutorial Lessons
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Mechanism Optimization for Ignition-delay Times for Propane Autoignition
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.
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Tutorial Lessons
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.
Table 2.7: Reduction in target error after optimization and change in rate constants at 1100K
for the reactions optimized
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Optimization of a Surface Mechanism for Deposition of Silicon Nitride
Figure 2.10: Comparison of the initial and optimized propane mechanism with user data for
ignition time
User-provided data are selected as the target for optimization, as shown in Figure 2.11: 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
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Tutorial Lessons
the View/Select button, which brings up the panel as shown in Figure 2.12: 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.
Figure 2.11: Operation Setup panel of the Global Mechanism Optimization project for optimizing
surface kinetics mechanism
Figure 2.12: Pop-up panel to select reactions from the surface mechanism to optimize
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Optimization of a Surface Mechanism for Deposition of Silicon Nitride
Figure 2.13: 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.
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Tutorial Lessons
Figure 2.14: Optimize Mechanism panel of the Global Mechanism Optimization project for
optimizing surface kinetics mechanism
Figure 2.15: Comparison of the initial and optimized surface mechanism with the user data for
silicon nitride deposition
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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.
[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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