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Ansys Chemkin-Pro Getting Started Guide
Release 2023 R1
ANSYS,Inc.
January 2023
Southpointe
2600 Ansys Drive
Canonsburg,PA 15317 ANSYS,Inc.and
ANSYS Europe,
ansysinfo@ansys.com
Ltd.are UL
http://www.ansys.com registered ISO
(T) 724-746-3304
(F) 724-514-9494
9001:2015
companies.

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Published in the U.S.A.

Table of Contents
1. Introduction ............................................................................................................................................ 1
1.1. About this Manual ............................................................................................................................ 1
1.2. Overview of the Chemkin-Pro Software ............................................................................................. 1
1.3. Starting Chemkin-Pro ....................................................................................................................... 4
1.3.1.Windows .................................................................................................................................. 5
1.3.2. Linux ....................................................................................................................................... 5
1.4. Setting Up a Problem with Chemkin-Pro ........................................................................................... 5
1.5. Modifying the Memory Limits for the Chemkin-Pro Interface ............................................................. 6
1.6.The Ansys Product Improvement Program ......................................................................................... 7
1.7.Verifying Your Installation ................................................................................................................ 11
2. Using the Chemkin-Pro Interface .......................................................................................................... 17
2.1. Explore the Working Environment ................................................................................................... 17
2.1.1.Ribbon Groups,Menus,and Icon Bars ...................................................................................... 18
2.1.2.Tree / Palette View .................................................................................................................. 22
2.1.2.1.Open Projects Tab .......................................................................................................... 22
2.1.2.2. Models Tab .................................................................................................................... 22
2.1.3.Working Area ......................................................................................................................... 23
2.1.3.1. Icon States in the Diagram View ..................................................................................... 24
2.1.3.2.Inlet and Outlet Connections for Open Flow Reactors ..................................................... 24
2.1.4. Explanation of Initialization Connections ................................................................................ 25
2.1.5. Solving Complex Reactor Networks ........................................................................................ 27
2.1.6.Message Area ......................................................................................................................... 27
2.2.Open a Sample Project File .............................................................................................................. 27
2.2.1. Diagram View ........................................................................................................................ 28
2.2.1.1. Buttons at the Bottom of Panel ...................................................................................... 29
2.2.2. Pre-Processing ....................................................................................................................... 30
2.2.2.1.Viewing Data with the Mechanism Viewer ...................................................................... 31
2.2.2.2. Additional Checks of the Mechanism ............................................................................. 34
2.2.3.Cluster Properties ................................................................................................................... 35
2.2.4.Reactor Properties .................................................................................................................. 35
2.2.5.Inlet Properties ....................................................................................................................... 36
2.2.6. Solver Parameters .................................................................................................................. 37
2.2.7.Output Control ....................................................................................................................... 38
2.2.7.1. Output as CSV File ......................................................................................................... 39
2.2.8. Continuations ........................................................................................................................ 41
2.2.9. Run Calculations .................................................................................................................... 44
2.2.10. Post-process the Solution ..................................................................................................... 44
2.3.Create a New Multiple-reactor Cluster Project .................................................................................. 47
2.3.1. Create a New Project .............................................................................................................. 48
2.3.2.Create a Diagram for a Cluster of PSRs ..................................................................................... 48
2.3.2.1. Changing the Layout of Icons and Connections in Diagram View .................................... 53
2.3.3.Set the Working Directory and Chemistry Set .......................................................................... 55
2.3.4. Customize Your Reactor Network Model ................................................................................. 58
2.3.4.1. Rename Reactors and Inlets ........................................................................................... 58
2.3.5.Define the Cluster Parameters and Run the Model ................................................................... 61
2.3.6. Running the Visualizer ............................................................................................................ 71
2.3.7.Adding Selective Catalytic Reduction to the Thermal Cycle Diagram ........................................ 71
2.3.8. Running the Visualizer ............................................................................................................ 75
2.4. Archiving and Unarchiving Projects ................................................................................................. 76
iii
Release2023R1-©ANSYS,Inc.Allrightsreserved.-Containsproprietaryandconfidentialinformation
of ANSYS,Inc.and its subsidiaries and affiliates.

2.5. Managing Preferences .................................................................................................................... 77
2.5.1.General Settings ..................................................................................................................... 78
2.5.2. Model Settings ....................................................................................................................... 80
2.5.3. Unit Settings .......................................................................................................................... 81
2.5.4. File Extensions ....................................................................................................................... 82
2.5.5.Diagram ................................................................................................................................. 83
2.5.6.Mouse Context ....................................................................................................................... 85
2.6. Managing Profiles ........................................................................................................................... 86
2.6.1. Create a New Profile ............................................................................................................... 87
2.6.2. Edit an Existing Profile ............................................................................................................ 89
2.6.3. Import Data to a Profile .......................................................................................................... 89
2.6.4.Export Data from a Profile ....................................................................................................... 90
2.7. File Extensions Used By Chemkin-Pro .............................................................................................. 90
2.8. Copying and Pasting Project Components ....................................................................................... 92
2.9. Mapping Reactor Models to Application Programs .......................................................................... 92
2.10. Utilities ......................................................................................................................................... 92
2.10.1. Chemistry Set Pre-processor ................................................................................................. 92
2.10.2. Upgrade Solution File ........................................................................................................... 92
2.10.3.Export Solution to a Text File ................................................................................................. 93
2.10.4.FITDAT Utility for Fitting Polynomials to Thermodynamic Data ............................................... 95
2.11.Chemkin-Pro Simulation in Ansys Workbench ................................................................................ 95
2.11.1.Working in Chemkin-Pro as a Component ............................................................................. 96
2.11.2.Tutorial on Optimization of IC Engine Performance and Emissions ......................................... 96
2.11.3.Visualization in Chemkin-Pro as a Component System ........................................................... 96
3. Acquiring Chemical Data ...................................................................................................................... 97
3.1. Mechanisms Included With the Chemkin-Pro Installation ................................................................. 99
3.1.1. C2_NOx Mechanism ............................................................................................................... 99
3.1.2. GRImech 3.0 ......................................................................................................................... 100
3.2. Finding Chemical Reaction Mechanisms ........................................................................................ 100
3.3.Developing Chemical Reaction Mechanisms .................................................................................. 101
3.3.1. Thermochemical Data .......................................................................................................... 102
3.3.1.1. FITDAT Utility ............................................................................................................... 104
3.3.2. Gas-Phase Chemistry ............................................................................................................ 105
3.3.3. Surface Chemistry ................................................................................................................ 105
3.3.4. Transport Data ..................................................................................................................... 106
4. Using the Command Line .................................................................................................................... 109
4.1.Ansys Chemkin-Pro Windows Environment .................................................................................... 109
4.1.1. Establish the Runtime Environment ...................................................................................... 110
4.1.2. Establish the Chemkin-Pro Variables ..................................................................................... 110
4.2. Chemkin-Pro Linux Environment ................................................................................................... 112
4.3.Sourcing Setup Files ...................................................................................................................... 113
4.3.1.Verifying Sourcing ................................................................................................................ 114
4.3.2.Sourcing from Login File ....................................................................................................... 114
4.4. Running Chemkin-Pro Programs ................................................................................................... 114
4.4.1.Running A Sample Step by Step ............................................................................................ 115
4.4.2. Program Names for Reactor Models ...................................................................................... 117
4.4.3. Command Line Argument Options ....................................................................................... 118
4.5.Running the GetSolution Utility to Extract Solution Data ................................................................ 119
4.6. Running the GetFlow Utility to Extract Solution Data ..................................................................... 119
4.7. Running Parameter Studies from the Command Line ..................................................................... 119
5. Getting Help and Support ................................................................................................................... 121
iv
Chemkin-Pro Getting Started Guide

5.1. Tool-tips ....................................................................................................................................... 121
5.2. User Manuals ................................................................................................................................ 121
5.3. Installation, Licensing, and Configuration Help ............................................................................... 122
5.4.Technical Support ......................................................................................................................... 122
Bibliography ............................................................................................................................................. 125
v

vi

List of Figures
1.1. Chemkin-Pro Diagram Panel ................................................................................................................. 12
1.2. Chemkin-Pro Pre-Processing Panel ........................................................................................................ 13
1.3. Chemkin-Pro Run Calculations Panel ..................................................................................................... 14
1.4.Analyze Results Panel ............................................................................................................................ 14
1.5.Select Post-Processing Variables Control Panel ....................................................................................... 15
1.6.Visualizer Plot Window .......................................................................................................................... 16
2.1. Chemkin-Pro Working Environment ...................................................................................................... 18
2.2.Open Projects Palette ............................................................................................................................ 22
2.3. Models Palette ...................................................................................................................................... 23
2.4. psr__gas.ckprj—Diagram View ............................................................................................................. 29
2.5. Zoom options for Diagram View ............................................................................................................ 30
2.6. Streamlining ......................................................................................................................................... 30
2.7. psr__gas.ckprj—Pre-Processing ............................................................................................................ 31
2.8. Mechanism Viewer and Thermodynamic Data tab view ......................................................................... 32
2.9.Plot of thermodynamic properties as a function of temperature for a species through the Mechanism
Analyzer ..................................................................................................................................................... 33
2.10.Plot of reaction rate constant as a function of temperature for a reaction through the Mechanism Ana-
lyzer ........................................................................................................................................................... 34
2.11. psr__gas.ckprj—Reactor Physical Properties ........................................................................................ 36
2.12. psr__gas.ckprj—Inlet Flow Parameters ................................................................................................ 37
2.13. psr__gas.ckprj—Solver Parameters ..................................................................................................... 38
2.14.psr__gas.ckprj—Output Control .......................................................................................................... 39
2.15. psr__gas.ckprj—Output Control for 0-D reactors ................................................................................. 40
2.16. psr__gas.ckprj—Continuations ........................................................................................................... 42
2.17. psr__gas.ckprj—Run Calculations ....................................................................................................... 44
2.18. psr__gas.ckprj—Analyze Results ......................................................................................................... 45
2.19. psr__gas.ckprj—Visualizer Line Plot tab .............................................................................................. 46
2.20.psr__gas.ckprj—Visualizer Example Plot .............................................................................................. 47
2.21.Thermal_Cycle Schematic .................................................................................................................... 47
2.22.Thermal_Cycle Diagram—Insert First PSR ............................................................................................ 49
2.23.Thermal_Cycle Diagram—Insert Three More PSRs ................................................................................ 49
2.24.Thermal_Cycle Diagram—Inlet Streams Added to Downstream Reactors ............................................. 50
2.25.Thermal_Cycle Diagram—Rearranged Reactor Network ....................................................................... 51
2.26.Thermal_Cycle Diagram—Validated Mass and Heat-transfer Connections ............................................ 52
2.27. Selected reactor in diagram with highlighted flow ............................................................................... 53
2.28. Move Icon radio button below Diagram View ...................................................................................... 53
2.29.Thermal_Cycle Pre-processing—Initial Blank Settings .......................................................................... 55
2.30.Thermal_Cycle Pre-processing—Select Working Directory ................................................................... 56
2.31.Thermal_Cycle Pre-processing—Saved Chemistry Set Entries ............................................................... 57
2.32. Open Projects Palette—Thermal_Cycle Project Tree ............................................................................. 58
2.33. Display Options - Reactor and Connection Labels Selected .................................................................. 59
2.34.C1_R1 PSR Right-click Menu—Rename Menu Option ........................................................................... 60
2.35.Thermal_Cycle Diagram—All Reactors Renamed ................................................................................. 60
2.36.Thermal_Cycle Diagram—All Connections Renamed ........................................................................... 61
2.37. Cluster Properties—Material-specific Data for All Reactors ................................................................... 62
2.38. Heat_Exchanger_Cool (C1_R1)—Reactor Physical Properties ............................................................... 63
2.39. Heat_Exchanger_Cool (C1_R1)—Species-specific Properties ................................................................ 64
2.40. Burner (C1_R2)—Reactor Physical Properties ....................................................................................... 64
2.41.Water_Heater (C1_R3)—Reactor Physical Properties ............................................................................ 65
vii

2.42.Heat_Exchanger_Hot (C1_R4)—Reactor Physical Properties ................................................................. 65
2.43. Secondary_Air—Stream Properties Data ............................................................................................. 65
2.44. Secondary_Air—Species-specific Properties ........................................................................................ 66
2.45. Fuel—Stream Properties Data ............................................................................................................. 67
2.46. Fuel—Species-specific Properties ........................................................................................................ 68
2.47.Primary_Air—Stream Properties Data .................................................................................................. 69
2.48. Primary_Air—Species-specific Properties ............................................................................................ 70
2.49. Recycling ............................................................................................................................................ 70
2.50.Open Projects Palette > Modified Thermal_Cycle Project Tree ............................................................... 72
2.51.Catalytic_Converter (C2_R1)-Reactor Physical Properties ...................................................................... 73
2.52.Catalytic_Converter (C2_R1)-Species-specific Properties-Surface Site Fractions ..................................... 74
2.53. Clustered Run Calculations > Create Input File Buttons ........................................................................ 75
2.54. X-Y Plot of NO vs. Distance in the Catalytic Converter ........................................................................... 76
2.55. Preferences > General ......................................................................................................................... 80
2.56. Preferences > Models .......................................................................................................................... 81
2.57. Preferences > Units ............................................................................................................................. 82
2.58.Preferences > File Extensions ............................................................................................................... 83
2.59. Preferences > Diagram ........................................................................................................................ 84
2.60. Display Options - Diagram Preferences Tab .......................................................................................... 85
2.61. Mouse Context Preferences tab ........................................................................................................... 86
2.62.Diagram View buttons with Mouse Context toggled Off ....................................................................... 86
2.63.Diagram View buttons with Mouse Context toggled On ....................................................................... 86
2.64.Profile:New ......................................................................................................................................... 88
2.65.Sample Temperature vs.Time Profile .................................................................................................... 89
2.66. Profile Tool Data Input Format ............................................................................................................. 90
2.67. Utilities > Export Solution Data into CSV .............................................................................................. 94
3.1. Developing a reaction mechanism is an iterative process ..................................................................... 102
5.1.Tool-tip example ................................................................................................................................. 121
viii

List of Tables
1.1. Reactor models: Descriptions .................................................................................................................. 2
1.2.Chemkin-Pro/API Modules (Core Utilities) ................................................................................................ 4
1.3.Memory specification examples for CKJAVAMEMORY ............................................................................... 7
2.1.Project Group or Menu .......................................................................................................................... 18
2.2. Edit Group or Menu .............................................................................................................................. 19
2.3.View Group or Menu ............................................................................................................................. 20
2.4. Utility Group or Menu ........................................................................................................................... 20
2.5. Help Group or Menu ............................................................................................................................. 21
2.6.Icon States During Diagramming ........................................................................................................... 24
2.7.Icon States While Running ..................................................................................................................... 24
2.8. Initialization Types and Their Effects ...................................................................................................... 25
2.9.Buttons at Bottom of Diagram View ....................................................................................................... 29
2.10. Non-user-customizable variables written in CSV output ....................................................................... 40
2.11. Continuation vs. New Run vs. Parameter Study ..................................................................................... 42
2.12. General Preference Settings ................................................................................................................ 78
2.13. Common File Types and Extensions ..................................................................................................... 90
2.14. File Extensions and Description for .ck* Files ........................................................................................ 91
2.15.GetSolution.exe Basic Options ............................................................................................................. 94
3.1.Chemistry Set Components Required for Various Reactor Models ........................................................... 97
4.1. All Chemkin-Pro-related Environment Variables for PC ......................................................................... 110
4.2. Chemkin-Pro Environment Variables for PC ......................................................................................... 111
4.3.Chemkin-Pro Environment Variables for Linux ..................................................................................... 112
4.4. Chemkin-Pro Local Aliases for Linux .................................................................................................... 113
4.5. Chemkin-Pro Optional Environment Variables for Linux ....................................................................... 113
4.6. Chemkin-Pro scripts ............................................................................................................................ 113
4.7.Command Line Argument Options for Chemkin-Pro Pre-processors and Program Executables .............. 118
ix

x

Chapter 1: Introduction
Welcome to Ansys Chemkin-Pro. This powerful software system will allow you to solve complex chem-
ical kinetics problems for a large variety of applications.
1.1.About this Manual
Chemkin-Pro Getting Started Guide (p. 1) focuses primarily on the mechanics of using Ansys Chemkin-
Pro and is designed to help you navigate through the User Interface, and to quickly become familiar
with set-up, solution, and analysis procedures. In addition, this manual provides an overview of techniques
for assembling and working with chemical kinetics data.
Additional information is provided in the complete set of user manuals, as described in User Manu-
als (p. 121), which are accessible from Help in ribbon or menu bar in the User Interface. To access a
product's documentation and tutorials, visit the Ansys Help site.
1.2.Overview of the Chemkin-Pro Software
Ansys Chemkin-Pro includes a large choice of Reactor Models that address industry-specific reacting-
flow conditions. The User Interface facilitates problem set-up by guiding user inputs and allowing
visual construction of reactor-network diagrams for modeling complex systems. The built-in visualization
options provide quick graphic representation of results, as well as the ability to easily export data for
use in 3rd-party analysis tools, such as Excel®.
In addition to the flexible suite of user-configurable Reactor Models, you can also access a set of core
utilities through the Ansys Chemkin-Pro Application Programming Interface (Chemkin-Pro/API), which
facilitates construction of custom, Chemkin-Pro applications through C/C++ or Fortran programming.
In this way, Chemkin-Pro products provide a broad capability that addresses needs of both non-expert
and expert users.
Ansys Chemkin-Pro Reactor Models often align with the needs of specific industries. A summary of the
different reactor models and flow components available is given in Table 1.1: Reactor models: Descrip-
tions (p. 2), along with a brief description of each. The components of the Chemkin-Pro/API Core
Utility set are listed in Table 1.2: Chemkin-Pro/API Modules (Core Utilities)(p. 4).
In addition to the Ansys Chemkin-Pro Reactor Models described in Table 1.1: Reactor models: Descrip-
tions (p. 2), there are complementary modules that work in conjunction with some or more of the
Reactor Models. For example, Chemkin-Pro includes the optional Reaction Workbench feature within
1

Chemkin-Pro, for controlling mechanism reductions. This module is described in detail in Chemkin-Pro
Reaction Workbench User's Manual.
Table 1.1: Reactor models: Descriptions
Description
Reactor Model
Component
Icon
External source for inlet gas.
Inlet Source
External source of initialization.
Initialization
Outlet flow (product) of reactor or network of reactors —
indicates no further processing of the gas.
Outlet
Non-reactive gas mixer, which accepts multiple inlets.
Gas Mixer
Splits a gas stream into multiple streams.
Gas Flow
Splitter
Chemical and phase equilibrium calculations.
Equilibrium
Mechanism analyzer tool, for analyzing thermochemical,
transport, and kinetic data included in a chemistry set.
Mechanism
Analyzer
Closed, internal multi-zone combustion engine model that
allows definition of any number of zones within the engine
Multi-zone
HCCI Engine
cylinder to account for stratification of temperature and
composition, for prediction of emissions and ignition timing.
Closed, internal multi-zone combustion engine model that
allows knock assessment.
SI Engine Zonal
Simulator
Closed, homogeneous, internal combustion engine simulator,
for in-cylinder compression-ignition studies.
IC HCCI Engine
Transient spray-combustion model for the direct-injection
internal combustion engine.
DI Diesel
Engine
Simulator
Transient, closed, homogeneous system or batch reactor.
Closed
Homogeneous
Reactor
Transient, closed, partially stirred or un-mixed reactor, which
determines rate limitations between mixing and kinetics.
Closed Partially
Stirred Reactor
(Closed PaSR)
Transient, closed, well mixed plasma reactor.
Closed Plasma
Reactor
Transient, closed, partially stirred or un-mixed reactor for
specifying Ignition Progress Variables.
Ignition
Progress
Variable Library
2
Introduction

Description
Reactor Model
Component
Icon
Transient or steady-state perfectly stirred reactor, also known
as continuously stirred tank reactor (CSTR).
Perfectly Stirred
Reactor (PSR)
Transient or steady-state well mixed plasma reactor.
Plasma Stirred
Reactor (Plasma
PSR)
Transient, closed, homogeneous system or batch reactor for
multiphase liquid- and gas-phase reactions.
Closed
Multiphase
Reactor
Open, partially stirred or un-mixed reactor for determining
rate limitations between mixing, kinetics, and flow.
Partially Stirred
Reactor (PaSR)
Plug-flow reactor, where convection dominates transport.
Plug-flow
Reactor (PFR)
Plasma reactor under plug-flow conditions.
Plasma
Plug-flow
Reactor
Shear-flow reactor, which accounts for boundary-layer effects
in planar channels.
Planar Shear
Flow
Shear-flow reactor, which accounts for boundary-layer effects
in cylindrical channels.
Cylindrical
Shear Flow
Plug-flow fixed-bed catalyst reactor with internal surface area
defined by honeycomb properties and catalyst loading.
Honeycomb
Monolith
1-Dimensional, pre-mixed, laminar, burner-stabilized flame.
Pre-mixed
Burner
1-dimensional, pre-mixed, laminar, burner-stabilized
stagnation-flow flame, where the flow stagnates against a
planar surface perpendicular to the flow from the burner.
Pre-mixed
Stagnation
Flame
1-dimensional freely propagating flame for determining
pre-mixed, laminar flame-speeds.
Flame Speed
Calculator
Table Generator that uses the Flame-speed Calculator to export
a table of laminar flame speeds over a range of operating
Flame-speed
Table
Generator conditions, including dilution. This table can be imported into
the Ansys Forte CFD simulation package for use in
turbulent-flame-speed correlations for flame propagation in
3-D engine simulations.
Diffusion (non-premixed) or pre-mixed opposed-flow flame.
Opposed-flow
Flame
Model used to determine the extinction strain rate for either
premixed or non-premixed flames under opposed-flow flame
conditions.
Extinction
Flame
Simulator
Diffusion (Opposed-flow) Flamelet Generator which uses Scalar
Dissipation Rate based formulation
Diffusion
Flamelet
Generator
3
Overview of the Chemkin-Pro Software

Description
Reactor Model
Component
Icon
Transient or steady-state stagnation-flow (shower-head)
chemical vapor deposition (CVD) or atomic layer deposition
(ALD) reactor.
Stagnation
Flow
Transient or steady-state, stagnation-flow (shower-head)
chemical vapor deposition (CVD) or atomic layer deposition
(ALD) reactor with a rotating disk.
Rotating Disk
Normal incident shock, used to simulate shock-tube
experiments.
Incident Shock
Normal reflected shock, used to simulate shock-tube
experiments.
Reflected Shock
Thermal analysis module for low-pressure chemical vapor
deposition (LPCVD) batch furnace reactors, which determines
LPCVD Thermal
Analyzer
the 2-D temperature map in a furnace reactor considering
wafer stack, quartz enclosure and radiant heaters.
Multi-wafer reactor model used to determine deposition
uniformity for a given temperature field in a low-pressure
chemical vapor deposition (LPCVD) batch furnace reactor.
LPCVD Furnace
Table 1.2: Chemkin-Pro/API Modules (Core Utilities)
Description
Core Utility
Pre-processor and subroutine library for the analysis of
gas-phase chemical and plasma kinetics
Gas-phase Kinetics
Pre-processor and subroutine library for the analysis of
heterogeneous chemical kinetics at a solid-surface/gas-phase
interface
Surface Kinetics
Pre-processor and subroutine library for the calculation of
transport properties for gas-phase species and their
multicomponent mixtures.
Gas Transport
Thermodynamic property database and the FITDAT data-fitting
utility
Thermodynamic Data
Module (Twopnt) for solving two-point boundary-value
problems using a modified Newton iteration method
FITDAT
1.3.Starting Chemkin-Pro
These sections describe starting Chemkin-Pro on Windows and Linux systems. For further details about
installation and configuration, see Ansys Chemkin-Pro Windows Environment (p. 109), Chemkin-Pro Linux
Environment (p. 112), and the Ansys, Inc. Installation and Licensing Set. To see the reactor models in
4
Introduction

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