ANSYS Chemkin-Pro Getting Started Guide

ANSYS, Inc. Release 2020 R1

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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 .................................................................................................................................. 4
1.3.2. Linux ....................................................................................................................................... 4
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 ................................................................................................................ 10
2. Using the Chemkin-Pro Interface .......................................................................................................... 17
2.1. Explore the Working Environment ................................................................................................... 17
2.1.1. Menu 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 ..................................................................................... 23
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
2.2.8. Continuations ........................................................................................................................ 39
2.2.9. Run Calculations .................................................................................................................... 42
2.2.10. Post-process the Solution ..................................................................................................... 42
2.3. Create a New Multiple-reactor Cluster Project .................................................................................. 45
2.3.1. Create a New Project .............................................................................................................. 46
2.3.2. Create a Diagram for a Cluster of PSRs ..................................................................................... 46
2.3.2.1. Changing the Layout of Icons and Connections in Diagram View .................................... 51
2.3.3. Set the Working Directory and Chemistry Set .......................................................................... 53
2.3.4. Customize Your Reactor Network Model ................................................................................. 56
2.3.4.1. Rename Reactors and Inlets ........................................................................................... 56
2.3.5. Define the Cluster Parameters and Run the Model ................................................................... 59
2.3.6. Running the Visualizer ............................................................................................................ 69
2.3.7. Adding Selective Catalytic Reduction to the Thermal Cycle Diagram ........................................ 69
2.3.8. Running the Visualizer ............................................................................................................ 73
2.4. Archiving and Unarchiving Projects ................................................................................................. 74
2.5. Managing Preferences .................................................................................................................... 75
2.5.1. General Settings ..................................................................................................................... 75

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2.5.2. Model Settings ....................................................................................................................... 78

2.5.3. Unit Settings .......................................................................................................................... 79
2.5.4. File Extensions ....................................................................................................................... 80
2.5.5. Diagram ................................................................................................................................. 81
2.5.6. Mouse Context ....................................................................................................................... 83
2.6. Managing Profiles ........................................................................................................................... 84
2.6.1. Create a New Profile ............................................................................................................... 85
2.6.2. Edit an Existing Profile ............................................................................................................ 86
2.6.3. Import Data to a Profile .......................................................................................................... 86
2.6.4. Export Data from a Profile ....................................................................................................... 87
2.7. File Extensions Used By Chemkin-Pro .............................................................................................. 87
2.8. Copying and Pasting Project Components ....................................................................................... 89
2.9. Mapping Reactor Models to Application Programs .......................................................................... 89
2.10. Utilities ......................................................................................................................................... 89
2.10.1. Chemistry Set Pre-processor ................................................................................................. 89
2.10.2. Upgrade Solution File ........................................................................................................... 89
2.10.3. Export Solution to a Text File ................................................................................................. 89
2.10.4. FITDAT Utility for Fitting Polynomials to Thermodynamic Data ............................................... 91
3. Acquiring Chemical Data ...................................................................................................................... 93
3.1. Mechanisms Included With the Chemkin-Pro Installation ................................................................. 95
3.1.1. C2_NOx Mechanism ............................................................................................................... 95
3.1.2. GRImech 3.0 ........................................................................................................................... 96
3.2. Finding Chemical Reaction Mechanisms .......................................................................................... 96
3.3. Developing Chemical Reaction Mechanisms .................................................................................... 97
3.3.1. Thermochemical Data ............................................................................................................ 98
3.3.1.1. FITDAT Utility ............................................................................................................... 100
3.3.2. Gas-Phase Chemistry ............................................................................................................ 100
3.3.3. Surface Chemistry ................................................................................................................ 101
3.3.4. Transport Data ..................................................................................................................... 102
4. Using the Command Line .................................................................................................................... 103
4.1. ANSYS Chemkin-Pro Windows Environment .................................................................................. 103
4.1.1. Establish the Runtime Environment ...................................................................................... 103
4.1.2. Establish the Chemkin-Pro Variables ..................................................................................... 104
4.2. Chemkin-Pro Linux Environment ................................................................................................... 105
4.3. Sourcing Setup Files ...................................................................................................................... 107
4.3.1. Verifying Sourcing ................................................................................................................ 107
4.3.2. Sourcing from Login File ....................................................................................................... 108
4.4. Running Chemkin-Pro Programs ................................................................................................... 108
4.4.1. Running A Sample Step by Step ............................................................................................ 109
4.4.2. Program Names for Reactor Models ...................................................................................... 111
4.4.3. Command Line Argument Options ....................................................................................... 111
4.5. Running the GetSolution Utility to Extract Solution Data ................................................................ 112
4.6. Running the GetFlow Utility to Extract Solution Data ..................................................................... 112
4.7. Running Parameter Studies from the Command Line ..................................................................... 112
5. Getting Help and Support ................................................................................................................... 113
5.1. Tool-tips ....................................................................................................................................... 113
5.2. User Manuals ................................................................................................................................ 113
5.3. Installation, Licensing, and Configuration Help ............................................................................... 114
5.4. Technical Support ......................................................................................................................... 114
Bibliography ............................................................................................................................................. 117

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List of Figures
1.1. Chemkin-Pro Diagram Panel ................................................................................................................. 11
1.2. Chemkin-Pro Pre-Processing Panel ........................................................................................................ 12
1.3. Chemkin-Pro Run Calculations Panel ..................................................................................................... 13
1.4. Analyze Results Panel ............................................................................................................................ 13
1.5. Select Post-Processing Variables Control Panel ....................................................................................... 14
1.6. Visualizer Plot Window .......................................................................................................................... 15
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””Continuations ............................................................................................................ 40
2.16. psr__gas.ckprj””Run Calculations ......................................................................................................... 42
2.17. psr__gas.ckprj””Analyze Results .......................................................................................................... 43
2.18. psr__gas.ckprj””Visualizer Line Plot tab ................................................................................................ 44
2.19. psr__gas.ckprj””Visualizer Example Plot ............................................................................................... 45
2.20. Thermal_Cycle Schematic .................................................................................................................... 45
2.21. Thermal_Cycle Diagram””Insert First PSR ............................................................................................. 46
2.22. Thermal_Cycle Diagram””Insert Three More PSRs ................................................................................. 47
2.23.Thermal_Cycle Diagram””Inlet Streams Added to Downstream Reactors ............................................... 48
2.24. Thermal_Cycle Diagram””Rearranged Reactor Network ........................................................................ 49
2.25.Thermal_Cycle Diagram””Validated Mass and Heat-transfer Connections .............................................. 50
2.26. Selected reactor in diagram with highlighted flow ............................................................................... 51
2.27. Move Icon radio button below Diagram View ...................................................................................... 51
2.28. Thermal_Cycle Pre-processing””Initial Blank Settings ........................................................................... 53
2.29. Thermal_Cycle Pre-processing””Select Working Directory .................................................................... 54
2.30. Thermal_Cycle Pre-processing””Saved Chemistry Set Entries ................................................................ 55
2.31. Open Projects Palette””Thermal_Cycle Project Tree .............................................................................. 56
2.32. Display Options - Reactor and Connection Labels Selected .................................................................. 57
2.33. C1_R1 PSR Right-click Menu””Rename Menu Option ............................................................................ 58
2.34. Thermal_Cycle Diagram””All Reactors Renamed ................................................................................... 58
2.35. Thermal_Cycle Diagram””All Connections Renamed ............................................................................ 59
2.36. Cluster Properties””Material-specific Data for All Reactors .................................................................... 60
2.37. Heat_Exchanger_Cool (C1_R1)””Reactor Physical Properties ................................................................ 61
2.38. Heat_Exchanger_Cool (C1_R1)””Species-specific Properties ................................................................. 62
2.39. Burner (C1_R2)””Reactor Physical Properties ........................................................................................ 62
2.40. Water_Heater (C1_R3)””Reactor Physical Properties ............................................................................. 63
2.41. Heat_Exchanger_Hot (C1_R4)””Reactor Physical Properties .................................................................. 63
2.42. Secondary_Air””Stream Properties Data .............................................................................................. 63

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Chemkin-Pro Getting Started Guide

2.43. Secondary_Air””Species-specific Properties ......................................................................................... 64

2.44. Fuel””Stream Properties Data .............................................................................................................. 65
2.45. Fuel””Species-specific Properties ......................................................................................................... 66
2.46. Primary_Air””Stream Properties Data ................................................................................................... 67
2.47. Primary_Air””Species-specific Properties ............................................................................................. 68
2.48. Recycling ............................................................................................................................................ 68
2.49. Open Projects Palette””Modified Thermal_Cycle Project Tree ................................................................ 70
2.50. Catalytic_Converter (C2_R1)-Reactor Physical Properties ...................................................................... 71
2.51. Catalytic_Converter (C2_R1)-Species-specific Properties-Surface Site Fractions ..................................... 72
2.52. Clustered Run Calculations””Create Input File Buttons .......................................................................... 73
2.53. X-Y Plot of NO vs. Distance in the Catalytic Converter ........................................................................... 74
2.54. Preferences””General .......................................................................................................................... 78
2.55. Preferences””Models ........................................................................................................................... 79
2.56. Preferences””Units .............................................................................................................................. 80
2.57. Preferences””File Extensions ................................................................................................................ 81
2.58. Preferences””Diagram ......................................................................................................................... 82
2.59. Display Options - Diagram Preferences Tab .......................................................................................... 83
2.60. Mouse Context Preferences tab ........................................................................................................... 84
2.61. Diagram View buttons with Mouse Context toggled Off ....................................................................... 84
2.62. Diagram View buttons with Mouse Context toggled On ....................................................................... 84
2.63. Profile: New ......................................................................................................................................... 85
2.64. Sample Temperature vs. Time Profile .................................................................................................... 86
2.65. Profile Tool Data Input Format ............................................................................................................. 87
2.66. Utilities””Export Solution Data into CSV ............................................................................................... 90
3.1. Developing a reaction mechanism is an iterative process ....................................................................... 98
5.1. Tool-tip example ................................................................................................................................. 113

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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 ............................................................................... 6
2.1. Project Menu ........................................................................................................................................ 18
2.2. Edit Menu ............................................................................................................................................. 19
2.3. View Menu ........................................................................................................................................... 20
2.4. Utility Menu .......................................................................................................................................... 20
2.5. Help 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. Continuation vs. New Run vs. Parameter Study ..................................................................................... 40
2.11. General Preference Settings ................................................................................................................ 76
2.12. Common File Types and Extensions ..................................................................................................... 87
2.13. File Extensions and Description for .ck* Files ........................................................................................ 88
2.14. GetSolution.exe Basic Options ............................................................................................................. 91
3.1. Chemistry Set Components Required for Various Reactor Models ........................................................... 93
4.1. All Chemkin-Pro-related Environment Variables for PC ......................................................................... 104
4.2. Chemkin-Pro Environment Variables for PC ......................................................................................... 104
4.3. Chemkin-Pro Environment Variables for Linux ..................................................................................... 106
4.4. Chemkin-Pro Local Aliases for Linux .................................................................................................... 106
4.5. Chemkin-Pro Optional Environment Variables for Linux ....................................................................... 106
4.6. Chemkin-Pro scripts ............................................................................................................................ 107
4.7. Command Line Argument Options for Chemkin-Pro Pre-processors and Program Executables .............. 111

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Chapter 1: Introduction
Welcome to ANSYS Chemkin-Pro. This powerful software system will allow you to solve complex
chemical 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. 113), which are accessible from the main Help menu 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

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Introduction

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

Icon Reactor Model Description

Component
Inlet Source External source for inlet gas.

Initialization External source of initialization.

Outlet Outlet flow (product) of reactor or network of reactors —

indicates no further processing of the gas.
Gas Mixer Non-reactive gas mixer, which accepts multiple inlets.

Gas Flow Splits a gas stream into multiple streams.

Splitter
Equilibrium Chemical and phase equilibrium calculations.

Mechanism Mechanism analyzer tool, for analyzing thermochemical,

Analyzer transport, and kinetic data included in a chemistry set.
Multi-zone Closed, internal multi-zone combustion engine model that
HCCI Engine allows definition of any number of zones within the engine
cylinder to account for stratification of temperature and
composition, for prediction of emissions and ignition timing.
SI Engine Zonal Closed, internal multi-zone combustion engine model that
Simulator allows knock assessment.
IC HCCI Engine Closed, homogeneous, internal combustion engine simulator,
for in-cylinder compression-ignition studies.
DI Diesel Transient spray-combustion model for the direct-injection
Engine internal combustion engine.
Simulator
Closed Transient, closed, homogeneous system or batch reactor.
Homogeneous
Reactor
Closed Partially Transient, closed, partially stirred or un-mixed reactor, which
Stirred Reactor determines rate limitations between mixing and kinetics.
(Closed PaSR)
Closed Plasma Transient, closed, well mixed plasma reactor.
Reactor
Ignition Transient, closed, partially stirred or un-mixed reactor for
Progress specifying Ignition Progress Variables.
Variable Library
Perfectly Stirred Transient or steady-state perfectly stirred reactor, also known
Reactor (PSR) as continuously stirred tank reactor (CSTR).

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 Overview of the Chemkin-Pro Software

Icon Reactor Model Description

Component
Plasma Stirred Transient or steady-state well mixed plasma reactor.
Reactor (Plasma
PSR)
Partially Stirred Open, partially stirred or un-mixed reactor for determining
Reactor (PaSR) rate limitations between mixing, kinetics, and flow.
Plug-flow Plug-flow reactor, where convection dominates transport.
Reactor (PFR)
Plasma Plasma reactor under plug-flow conditions.
Plug-flow
Reactor
Planar Shear Shear-flow reactor, which accounts for boundary-layer effects
Flow in planar channels.
Cylindrical Shear-flow reactor, which accounts for boundary-layer effects
Shear Flow in cylindrical channels.
Honeycomb Plug-flow fixed-bed catalyst reactor with internal surface area
Monolith defined by honeycomb properties and catalyst loading.
Pre-mixed 1-Dimensional, pre-mixed, laminar, burner-stabilized flame.
Burner
Pre-mixed 1-dimensional, pre-mixed, laminar, burner-stabilized
Stagnation stagnation-flow flame, where the flow stagnates against a
Flame planar surface perpendicular to the flow from the burner.
Flame Speed 1-dimensional freely propagating flame for determining
Calculator pre-mixed, laminar flame-speeds.
Flame-speed Table Generator that uses the Flame-speed Calculator to export
Table a table of laminar flame speeds over a range of operating
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.
Opposed-flow Diffusion (non-premixed) or pre-mixed opposed-flow flame.
Flame
Extinction Model used to determine the extinction strain rate for either
Flame premixed or non-premixed flames under opposed-flow flame
Simulator conditions.
Diffusion Diffusion (Opposed-flow) Flamelet Generator which uses Scalar
Flamelet Dissipation Rate based formulation
Generator
Stagnation Transient or steady-state stagnation-flow (shower-head)
Flow chemical vapor deposition (CVD) or atomic layer deposition
(ALD) reactor.
Rotating Disk Transient or steady-state, stagnation-flow (shower-head)
chemical vapor deposition (CVD) or atomic layer deposition
(ALD) reactor with a rotating disk.

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Introduction

Icon Reactor Model Description

Component
Incident Shock Normal incident shock, used to simulate shock-tube
experiments.
Reflected Shock Normal reflected shock, used to simulate shock-tube
experiments.
LPCVD Thermal Thermal analysis module for low-pressure chemical vapor
Analyzer deposition (LPCVD) batch furnace reactors, which determines
the 2-D temperature map in a furnace reactor considering
wafer stack, quartz enclosure and radiant heaters.
LPCVD Furnace 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.

Table 1.2: Chemkin-Pro/API Modules (Core Utilities)

Core Utility Description

Gas-phase Kinetics Pre-processor and subroutine library for the analysis of
gas-phase chemical and plasma kinetics
Surface Kinetics Pre-processor and subroutine library for the analysis of
heterogeneous chemical kinetics at a solid-surface/gas-phase
interface
Gas Transport Pre-processor and subroutine library for the calculation of
transport properties for gas-phase species and their
multicomponent mixtures.
Thermodynamic Data Thermodynamic property database and the FITDAT data-fitting
utility
FITDAT Module (Twopnt) for solving two-point boundary-value
problems using a modified Newton iteration method

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. 103), Chemkin-Pro
Linux Environment (p. 105), and the ANSYS, Inc. Installation and Licensing Set. To see the reactor models
in Table 1.1: Reactor models: Descriptions (p. 2) or visualize the steps in Setting Up a Problem with
Chemkin-Pro (p. 5).

1.3.1. Windows
To start ANSYS Chemkin-Pro, go to the Start menu and select ANSYS 2020 R1 > Chemkin > Chemkin
2020 R1.

1.3.2. Linux
To start ANSYS Chemkin-Pro, on Linux systems, open a shell. Type alias to see if the chemkinpro is
defined. If it is, simply type chemkinpro and press the Enter key to launch the Chemkin-Pro Interface.

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 Setting Up a Problem with Chemkin-Pro

If the alias is not defined, see Chemkin-Pro Linux Environment (p. 105) for how to initialize your envir-
onment.

1.4. Setting Up a Problem with Chemkin-Pro

There are six basic steps involved in using ANSYS Chemkin-Pro to solve a typical chemical process-
modeling problem. Depending on the particular Chemkin-Pro Reactor Model selected, some of the input
discussed here will not be required for a particular problem; these are indicated in parentheses.

1. Decide on your modeling approach

For some problems the choice of Reactor Model will be obvious. In other cases, you have a range
of options. For example, the reacting-flow region may be modeled as a network of reactor models
representing separate zones with different flow characteristics. In other cases, a single, well mixed
zone or perfectly stirred reactor may suffice. For network models, there may be recirculation between
zones and multiple inlets that need to be defined. Other choices include using a zero-dimensional
description of the geometry or using a 1- or 2-dimensional description. For complex systems, we
recommend that you employ a hierarchy of approaches, progressing from simpler models (e.g., a
well mixed or plug-flow reactor) to more complex simulations (e.g., networks or 2-D boundary-layer
flow) as you learn more about the system and model behavior.

2. Create a diagram of the reactor or reactor network that represents your modeling approach, including
inlets and stream connections where appropriate

3. Prepare or obtain and then pre-process your Chemistry Set, which consists of:

Gas-phase Kinetics Input

(Surface Kinetics Input)

Species thermodynamic data

(Gas-phase species transport data)

4. Set up the reactor and inlet conditions in the appropriate input panels, specifying:

(Geometry)

Process Conditions

(Solution method options)

(Parameter Study options)

(Uncertainty Analysis options)

5. Create the project input files and solve the problem, which can mean:

• Run one case

• Run a series of “continuations” or “new runs” within one batch job

• Run a Parameter Study

• Perform an Uncertainty Analysis

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Introduction

6. Analyze the results using one of the following methods:

• The ANSYS Chemkin-Pro Visualizer or Post-Processor

• The Reaction Path Analyzer

• Export to Excel (on Windows operating systems)

• Export to other 3rd-party tool via a text file

Step Acquiring Chemical Data (p. 93) is a critical step that must be taken with care to ensure choosing
the right reaction mechanism for the application. As mechanisms typically come from various sources,
effort sometimes is required to ensure they are in ANSYS Chemkin-Pro format to allow pre-processing.
However, we note that Chemkin-Pro input files for chemistry data have long been a standard used by
kineticists and other researchers to exchange information about chemically reacting systems. For this
reason, there are many sources of data available. More information on how to obtain kinetics data is
provided in Acquiring Chemical Data (p. 93) of this manual.

1.5. Modifying the Memory Limits for the Chemkin-Pro Interface

The ANSYS Chemkin-Pro user interface is a Java [1] (p. 117) program that needs to have a maximum
memory value specified prior to launching the interface. We specify a default value when the Chemkin-
Pro interface starts up, which you can modify if needed. The main reasons that more memory might
be needed are for projects that have very large and complex reactor-network diagrams or for large and
complex parameter-study or uncertainty analyses, or for analysis of large mechanisms in the Reaction
Path Analyzer. These are primarily Chemkin-Pro applications. The environment variable CKJAVAMEMORY
can be specified using the syntax described below to modify this default startup value. The default
value is 1024m (1 GB) on Windows and 1536m (1.5 GB) on Linux 32-bit systems. For Linux 64-bit systems,
the default is the amount of physical RAM on the system or 3 GB, whichever is smaller.

The syntax of the string value contained within that variable is very strict. (The Java Virtual Machine,
JVM, processes that string as a runtime argument when it starts.) The syntax allows you to specify both
starting memory consumption and maximum memory consumption. Specifying the starting memory
to be equal to the maximum memory will result in a slightly slower initial startup of your ANSYS Chemkin-
Pro session, but can give you slightly faster performance once started.

The syntax required to specify these valuesis given in Table 1.3: Memory specification examples for CK-
JAVAMEMORY (p. 6). The syntax is case-sensitive; when an uppercase or lowercase letter, such as “X”
is shown, it must be exactly as shown in that table. The only variable input is the digit or digits that
indicate the amount of memory requested. These can be set in gigabytes (GB) or megabytes (MB) as
illustrated by the examples in Table 1.3: Memory specification examples for CKJAVAMEMORY (p. 6).

Table 1.3: Memory specification examples for CKJAVAMEMORY

Syntax Memory specified

-Xmx4g Specifies 4 GB maximum
-Xmx3584m Specifies 3.5 GB maximum using MB
-Xms3g -Xmx4g Specifies 3 GB starting memory and 4 GB
maximum
-Xms3584m -Xmx3584m Specifies 3.5 GB starting memory and
maximum

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 The ANSYS Product Improvement Program

1.6. The ANSYS Product Improvement Program

This product is covered by the ANSYS Product Improvement Program, which enables ANSYS, Inc., to
collect and analyze anonymous usage data reported by our software without affecting your work or
product performance. Analyzing product usage data helps us to understand customer usage trends
and patterns, interests, and quality or performance issues. The data enable us to develop or enhance
product features that better address your needs.

How to Participate
The program is voluntary. To participate, select Yes when the Product Improvement Program dialog
appears. Only then will collection of data for this product begin.

How the Program Works

After you agree to participate, the product collects anonymous usage data during each session. When
you end the session, the collected data is sent to a secure server accessible only to authorized ANSYS
employees. After ANSYS receives the data, various statistical measures such as distributions, counts,
means, medians, modes, etc., are used to understand and analyze the data.

Data We Collect
The data we collect under the ANSYS Product Improvement Program are limited. The types and amounts
of collected data vary from product to product. Typically, the data fall into the categories listed here:

Hardware: Information about the hardware on which the product is running, such as the:

• brand and type of CPU

• number of processors available

• amount of memory available

• brand and type of graphics card

System: Configuration information about the system the product is running on, such as the:

• operating system and version

• country code

• time zone

• language used

• values of environment variables used by the product

Session: Characteristics of the session, such as the:

• interactive or batch setting

• time duration

• total CPU time used

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Introduction

• product license and license settings being used

• product version and build identifiers

• command line options used

• number of processors used

• amount of memory used

• errors and warnings issued

Session Actions: Counts of certain user actions during a session, such as the number of:

• project saves

• restarts

• meshing, solving, postprocessing, etc., actions

• times the Help system is used

• times wizards are used

• toolbar selections

Model: Statistics of the model used in the simulation, such as the:

• number and types of entities used, such as nodes, elements, cells, surfaces, primitives, etc.

• number of material types, loading types, boundary conditions, species, etc.

• number and types of coordinate systems used

• system of units used

• dimensionality (1-D, 2-D, 3-D)

Analysis: Characteristics of the analysis, such as the:

• physics types used

• linear and nonlinear behaviors

• time and frequency domains (static, steady-state, transient, modal, harmonic, etc.)

• analysis options used

Solution: Characteristics of the solution performed, including:

• the choice of solvers and solver options

• the solution controls used, such as convergence criteria, precision settings, and tuning options

• solver statistics such as the number of equations, number of load steps, number of design points, etc.

Specialty: Special options or features used, such as:

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 The ANSYS Product Improvement Program

• user-provided plug-ins and routines

• coupling of analyses with other ANSYS products

Data We Do Not Collect

The Product Improvement Program does not collect any information that can identify you personally,
your company, or your intellectual property. This includes, but is not limited to:

• names, addresses, or usernames

• file names, part names, or other user-supplied labels

• geometry- or design-specific inputs, such as coordinate values or locations, thicknesses, or other dimen-
sional values

• actual values of material properties, loadings, or any other real-valued user-supplied data

In addition to collecting only anonymous data, we make no record of where we collect data from. We
therefore cannot associate collected data with any specific customer, company, or location.

Opting Out of the Program

You may stop your participation in the program any time you wish. To do so, select ANSYS Product
Improvement Program from the Help menu. A dialog appears and asks if you want to continue parti-
cipating in the program. Select No and then click OK. Data will no longer be collected or sent.

The ANSYS, Inc., Privacy Policy

All ANSYS products are covered by the ANSYS, Inc., Privacy Policy.

Frequently Asked Questions

1. Am I required to participate in this program?

No, your participation is voluntary. We encourage you to participate, however, as it helps us create
products that will better meet your future needs.

2. Am I automatically enrolled in this program?

No. You are not enrolled unless you explicitly agree to participate.

3. Does participating in this program put my intellectual property at risk of being collected or discovered by ANSYS?

No. We do not collect any project-specific, company-specific, or model-specific information.

4. Can I stop participating even after I agree to participate?

Yes, you can stop participating at any time. To do so, select ANSYS Product Improvement Program
from the Help menu. A dialog appears and asks if you want to continue participating in the program.
Select No and then click OK. Data will no longer be collected or sent.

5. Will participation in the program slow the performance of the product?

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Introduction

No, the data collection does not affect the product performance in any significant way. The amount
of data collected is very small.

6. How frequently is data collected and sent to ANSYS servers?

The data is collected during each use session of the product. The collected data is sent to a secure
server once per session, when you exit the product.

7. Is this program available in all ANSYS products?

Not at this time, although we are adding it to more of our products at each release. The program
is available in a product only if this ANSYS Product Improvement Program description appears in the
product documentation, as it does here for this product.

8. If I enroll in the program for this product, am I automatically enrolled in the program for the other ANSYS products
I use on the same machine?

Yes. Your enrollment choice applies to all ANSYS products you use on the same machine. Similarly,
if you end your enrollment in the program for one product, you end your enrollment for all ANSYS
products on that machine.

9. How is enrollment in the Product Improvement Program determined if I use ANSYS products in a cluster?

In a cluster configuration, the Product Improvement Program enrollment is determined by the host
machine setting.

10. Can I easily opt out of the Product Improvement Program for all clients in my network installation?

Yes. Perform the following steps on the file server:

a. Navigate to the installation directory: [Drive:]\v201\commonfiles\globalsettings

b. Open the file ANSYSProductImprovementProgram.txt.

c. Change the value from "on" to "off" and save the file.

1.7. Verifying Your Installation

Once ANSYS Chemkin-Pro has been installed and your Chemkin-Pro license service is operating (see
the ANSYS licensing documentation on the ANSYS Help site or email [email protected] for help with
licensing), then you can verify the installation by running a sample problem. Complete the following
steps to verify the installation.

The first time you run ANSYS Chemkin-Pro, a personal copy of the sample projects will be copied into
a directory named samples2010 in your “ Chemkin_HOME” location. By default, this location is C:\Docu-
ments and Settings\<username>\chemkin on Windows systems and is $HOME/chemkin on Linux systems.
You can override this location by setting an environment variable named CHEMKIN_HOME to an existing,
writable directory. The CHEMKIN_HOME location contains user interface log files (logs directory) and
sample projects (samples2010). (There will also be a samples directory if you have previously installed
Chemkin-Pro 4.x.) This location is also the default Working Directory for any new project. Finally, it

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 Verifying Your Installation

contains your preference file. To avoid having conflict in your preferences and project history information,
you should always choose a location for CHEMKIN_HOME that is used only by you.

Note:

If your Windows user name contains Unicode characters (such as Kanji), you must override
the default location of CHEMKIN_HOME. To do so, explicitly set the CHEMKIN_HOME envir-
onment variable to an existing directory location whose path does not have any Unicode
characters.

ANSYS Chemkin-Pro's computational jobs run in a DOS environment that does not support Unicode
characters in the file paths. Similarly, beware of using any Working Directory location containing Unicode
characters in any component of the full path to its location.

1. Launch ANSYS Chemkin-Pro.

• For Windows/PC, the install program may have placed an icon labeled ANSYS Chemkin-Pro on your
desktop. Double-click the Chemkin-Pro icon to launch the program. You can also access Chemkin-Pro
from the Start menu option, selecting the desired release:

– Start > ANSYS 2020 R1Chemkin 2020 R1

• For Linux systems, open a Linux shell.

– Use the chemkinpro_setup.csh/ksh file that is found in $REACTION_DIR/chemk-

inpro/win64/bin/chemkinpro_setup.csh/ksh. Use the chemkin alias to launch ANSYS Chemkin-
Pro.

• The rd_workbench alias is also defined if you installed the optional Reaction Workbench product. (This
product requires additional license features.)

A sample project similar to Figure 1.1: Chemkin-Pro Diagram Panel (p. 11) should appear on your
screen after the samples2010 directory is created.

Figure 1.1: Chemkin-Pro Diagram Panel

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Introduction

2. Double-click the Pre-Processing option on the Open Projects tree. A panel similar to Figure 1.2: Chemkin-
Pro Pre-Processing Panel (p. 12) should appear. For pre-defined sample problems such as this one, the
Pre-processing of chemistry data will proceed automatically. On this panel, if the "View Results" pull-down
is enabled, the chemistry has already been pre-processed and you can proceed to step 4 (p. 5). Otherwise,
proceed to step Acquiring Chemical Data (p. 93).

Figure 1.2: Chemkin-Pro Pre-Processing Panel

3. At the Pre-Processing panel, click the Run Pre-Processor button.

4. Close the Pre-Processing panel.

5. Double-click the Run Calculations node on the Open Projects tree. A small panel similar to the one in
Figure 1.3: Chemkin-Pro Run Calculations Panel (p. 13) should appear in front of the diagram.

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 Verifying Your Installation

Figure 1.3: Chemkin-Pro Run Calculations Panel

6. Be sure Model is selected and click the Begin button.

7. The simulation runs and reports success. As each reactor is analyzed, it is highlighted with a colored outline,
and at the end of the simulation the final reactor model shows a green outline.

A Monitor Project Run panel also opens below the diagram panel to allow you to observe the progress
of the analysis.

8. Once the simulation run is complete, the Analyze Results node on the Open Projects tree is active. A
successful run will automatically open the Analyze Results panel, as shown in Figure 1.4: Analyze Results
Panel (p. 13). Here you can select to plot results from the solution or analyze the reaction paths for the
solution.

Figure 1.4: Analyze Results Panel

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Introduction

9. Accept the default options of PSR (C1) for Solution to View and Plot Results for the Method of Analysis.
You do not need the other options offered. Click the Next Step button.

10. The Select Post-Processing Variables panel opens at the Species/Variables tab, as shown in Figure 1.5: Select
Post-Processing Variables Control Panel (p. 14).

Figure 1.5: Select Post-Processing Variables Control Panel

11. Accept all the default selections and click the Process Solution Data button.

12. The ANSYS Chemkin-Pro Visualizer opens at the Line Plot tab. (It may be hidden behind the Chemkin-Pro
User Interface so, on Windows, look for it in your task bar.) Within this Visualizer, select Exit_mass_flow_rate
as the Y variable and then click Create Plot. A new window similar to Figure 1.6: Visualizer Plot Win-
dow (p. 15) should appear, with the default plot of volume vs. solution number for the constant-volume
problem.

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 Verifying Your Installation

Figure 1.6: Visualizer Plot Window

This confirms that ANSYS Chemkin-Pro has been installed successfully.

13. In the Visualizer, select the File > Exit command to close the Visualizer. The plot window will also close.

14. Select the Exit command from the ANSYS Chemkin-Pro Interface Home tab on the ribbon to exit Chemkin-
Pro.

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Chapter 2: Using the Chemkin-Pro Interface
This chapter will familiarize you with the components of the ANSYS Chemkin-Pro Interface. The working
environment provided by the User Interface is designed to help you build reactor models and networks
that fit your specific modelling needs.

2.1. Explore the Working Environment

The initial ANSYS Chemkin-Pro Working Environment (Figure 2.1: Chemkin-Pro Working Environ-
ment (p. 18)) appears when you start the Chemkin-Pro program. The first time that Chemkin-Pro is
launched, it will open the “ psr__gas” project by default. Subsequently, each time you launch Chemkin-
Pro, the program will automatically open your last active project.

The initial working environment is composed of five areas:

• The Ribbon or Menu Bar, located at the top of the screen. These are the basic methods for accessing
commands. The ribbon has tabs for accessing different categories of commands. Use the Edit Preferences
(Home tab > Edit > Preferences) command to switch between using the ribbon and the menu bar.

• The ribbon has tabs, with each tab containing command buttons in category groupings.

• The menu bar has five menus: Project, Edit, View, Utility and Help. These allow you to access a variety of
options, described further below.

• The Icon Bar, located directly beneath the menu bar, allows an alternative way to access program options.
Hovering over an icon displays a tool tip.

• The Tree / Palette Area, located on the left side of the screen, has two tabs: Open Projects Tree and Models
Palette. The Open Projects tab shows the current project tree nodes, each of which provides a link to panels
for user input. Through the tree nodes, the user input is categorized as cluster-level, reactor-level, inlet-
specific, solver-related parameters, output parameters, continuations management, and job (run) control.
The run controls include Run Calculations, Run Parameter Study, Run Uncertainty Analysis, and Monitor
panels. The Diagram View is also accessible via the Open Project tree. The Models tab provides a “palette”
of reactor models and is used to build a project definition in terms of reactor and inlet connectivity in the
Diagram View.

• The Working Area, located on the right side of the screen, is where input panels and the Diagram View
appear, based on user selections in the Open Projects tree.

• The Message Area, located at the bottom of the screen, is where status messages appear, including error
conditions.

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Using the Chemkin-Pro Interface

Figure 2.1: Chemkin-Pro Working Environment

2.1.1. Menu and Icon Bars

The menus, Project, Edit, View, Utility and Help, located on the menu bar, provide access to a variety
of options. Table 2.1: Project Menu (p. 18) through Table 2.5: Help Menu (p. 21) present a brief de-
scription of each of the menu items and the corresponding icon from the Icon Bar that can also be
used as an alternative way to access the option. Also included in these tables are the equivalent
keystrokes that can be used as shortcuts to the pull-down menu or icon selection. These keystrokes
are available in the menu-based interface, but not when using the ribbon.

Table 2.1: Project Menu

Icon Menu Item Description Keystrokea

New... Creates a new project. Prompts you for a Ctrl-N
project name.
Open... Opens an existing project. Allows you to Ctrl-O
browse to the project file.
Import... Allows import of a reactor-model input file Ctrl-I
from previous releases as well as from ANSYS
Chemkin-Pro.
Clone Clones the selected project. Ctrl-V
Close Closes the selected project and associated Ctrl-W
project panels. Prompts you to save if the
project has been changed.
Close All Closes all open projects and associated project Alt-W
panels. If any of the projects have been
changed, prompts you to save that project

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 Explore the Working Environment

Icon Menu Item Description Keystrokea

Save Saves the selected project. The project Ctrl-S
definition and user input are saved to a project
file that can be accessed later by the Open
command.
Save as... Saves the selected project to a new file name
or, alternatively, saves as an appended
sub-project in another, existing project file.
Prompts you to provide the new project name
or browse to an existing project file.
Save All Saves all open projects. For each project, the Alt-S
project definition and user input are saved to
a project file.
Remove... Removes the selected project. Alt-D

Archive... Assembles all associated files for the selected Alt-N

project and “zips” them into a single,
compressed archive file for easy transfer.
Prompts you for an archive file name.
Unarchive... Extracts all the files from a zipped archive file Alt-O
(with extension “.ckzip” ) to create a new
project. Prompts you for a directory in which
to put the project file and all associated files.
Load ENERGICO Import the reactor network description from a
ERN File... CGNS-derived XML file, which can be generated
using ANSYS Energico Simulation Software.
Exit Exits the User Interface. Prompts you to save Ctrl-Q
any projects that have changed.
a
Only available in menu-based interface

Table 2.2: Edit Menu

Icon Menu Item Description Keystrokea

Preferences... Opens the user-preferences panel, which allows Ctrl-M
users to customize their Working Environment,
as well as units and file-extension defaults.
Profiles... Opens the profile-editor panel. Prompts you Ctrl-R
to choose to create a new or edit an existing
profile. Profiles are used to describe boundary
conditions, initial conditions, or system
constraints that vary as a function of time,
distance or other variable.

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Using the Chemkin-Pro Interface

Icon Menu Item Description Keystrokea

File Editor... Launches the File Editor, which may be the Ctrl-L
rd
built-in (default) editor or a 3 -party program,
as designated in the user preferences panel.
a
Only available in menu-based interface

Table 2.3: View Menu

Icon Menu Item Description Keystrokea

CHEMKIN Launches the graphical ANSYS Chemkin-Pro Alt-P
Visualizer... Visualizer. When launched outside of the
project file, only a previously created Visualizer
file (.ckcsv) or a .csv file can be opened by the
Visualizer. The Chemkin-Pro User Interface
creates the .ckcsv file during the Analyze
Results step.
View Java Displays the amount of memory (RAM and
Memory... virtual) used by the Java Virtual Machine
running the User Interface. See Modifying the
Memory Limits for the Chemkin-Pro
Interface (p. 6) for controlling the memory
limits.
View in Launches ANSYS Chemkin-Pro Reaction
Reaction Workbench. See the Chemkin-Pro Reaction
Workbench... Workbench User's Manual for more details.
a
Only available in menu-based interface

Table 2.4: Utility Menu

Menu Item Description Keystrokea

Run Chemistry Set Allows users to pre-process a chemistry set Ctrl-B
Pre-Processor... independent of any project.
Run Upgrade Solution Upgrade the chemistry block for a previous Ctrl-U
Utility... ANSYS Chemkin-Pro version XML solution data
file, so that it can be post-processed with the
Chemkin-Pro Visualizer.
Run Export Solution Run the GetSolution utility that allows Ctrl-E
Utility... export of aANSYS Chemkin-Pro solution file
into comma-delimited fields in a text file.
Run “Fitdat” Polynomial Run the FITDAT utility to convert a variety of Ctrl-F
Equation Fitting formats of thermodynamic data into the
Utility... polynomial fits required in ANSYS Chemkin-Pro
chemistry sets.
Clone Chemistry Set Clone a chemistry set.
Archive Chemistry Set Archive a chemistry set.

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 Explore the Working Environment

Menu Item Description Keystrokea

Unarchive Chemistry Unarchive a chemistry set.
Set
a
Only available in menu-based interface

Table 2.5: Help Menu

Icon Menu Item Description Keystrokea

Chemkin-Pro Opens to ANSYS Chemkin-Pro
Help Main Page ANSYS Help website.
Release Notes Opens to the Chemkin-Pro Release
Notes.
Advanced Links to the Chemkin-Pro
Analyses Advanced Analysis Guide.
Application Links to the Chemkin-Pro
Programming Application Programming
Interface (API) Interface Manual.
Getting Started Links to the Chemkin-Pro
Getting Started Guide.
Input and File Links to the Chemkin-Pro Input
Formats Manual.
LPCVD Thermal Links to the Chemkin-Pro
Analyzer and LPCVD Thermal Analyzer and
Furnace Models Furnace Manual.
Theory Links to the Chemkin-Pro
Theory Manual.
Tutorials Links to the Chemkin-Pro
Tutorials.
Visualization Links to the Chemkin-Pro
Visualization Manual.
Mechanism Links to the Mechanism
Reduction Best Reduction Best Practices.
Practices
Model Fuel Library Links to the Chemkin-Pro
Validation Manual Visualization Manual.
Model Fuel Library Links to the Model Fuel Library
Getting Started Getting Started Guide.
Reaction Workbench Links to the Chemkin-Pro Reaction
Manual Workbench User's Manual.
Reaction Workbench Links to the Reaction
Tutorials Workbench Tutorial Guide.
Energico Tutorials Links to the Energico Tutorials.
Energico User's Links to the Energico User's
Guide Guide.

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Using the Chemkin-Pro Interface

Icon Menu Item Description Keystrokea

ANSYS Product Displays information about and
Improvement participation agreement for product
Program improvement data.
About ANSYS Gives the software version Ctrl-K
Chemkin-Pro... number and brief
license-summary information.
a
Only available in menu-based interface

2.1.2. Tree / Palette View

The two tabs in the Tree / Palette view provide access to the panel-input tree view as well as the re-
actor model palette for building the project definition.

2.1.2.1. Open Projects Tab

The Open Projects tab is a project tree, which displays all projects that are currently open in the
ANSYS Chemkin-Pro working environment. The project tree allows the user to navigate and manage
Chemkin-Pro projects, and to access the input panels that describe the Reactor Model conditions
and settings.

Figure 2.2: Open Projects Palette

2.1.2.2. Models Tab

The Models tab presents a “palette” of Reactor Model icons. These icons are used to set up the re-
actor diagram for the project. The Models Tab is used in conjunction with the Diagram View, which
can be accessed from the Open Projects tab. Once a project is open, the user can insert the icons
into the Diagram View, either by clicking on them or by dragging and dropping them with their
mouse. A series of tandem simulations or a network of reactors can be built by linking the reactor
icons together. This is done by holding down the Shift + Left-mouse-button to draw the connections.
The Models Palette is shown in Figure 2.3: Models Palette (p. 23). A description of each of the Re-
actor Model components is given in Table 1.1: Reactor models: Descriptions (p. 2) of Overview of
the Chemkin-Pro Software (p. 1).

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 Explore the Working Environment

Figure 2.3: Models Palette

2.1.3. Working Area

The Working Area of the ANSYS Chemkin-Pro environment is where the Diagram View is displayed
for the Model builder, and also where parameters that define the geometry and chemistry of a reactor
model can be entered in panels. User preferences and parameter profiles are also edited in the
Working Area.

2.1.3.1. Icon States in the Diagram View

The Reactor Model icons are used to build reactor networks in the Diagram View. When icons are
part of a Diagram View, they will have different display states, depending on the operations underway

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Using the Chemkin-Pro Interface

as well as the diagram context for the Reactor. Table 2.6: Icon States During Diagramming (p. 24)
provides a brief description of common states.

Table 2.6: Icon States During Diagramming

Icons Description
Normal State. In this state there is no highlight or border, and the
icon is the same as it appears in the Model Palette. This indicates that
the reactor component is in the middle of a reactor network or is an
inlet, or has not been selected by mouse click.
Highlight State. The icon is highlighted by a thick cyan outline. The
reactor has been selected by a mouse-click. Any subsequent action
by the user will be applied to the reactor as appropriate.
Error State. The icon has a thick orange outline. In this case the reactor
connectivity did not properly validate during the Update Project
operation. The Message Area or a message box should contain
diagnostic information.

Reactors show progress as the network analysis proceeds. When the reactor network is running,
the reactor icon highlight color shows the current status of the run. These colors are defined in the
Colors tab of the Preferences panel, but default behavior is shown in Table 2.7: Icon States While
Running (p. 24).

Table 2.7: Icon States While Running

Icons Description
Cluster Completed. The icon has a thick green outline. The cluster
analysis has completed.
Completed with Error. The icon has a thick red outline. The Message
Area or a message box should contain diagnostic information.
Clusters in Current Tear Loop. The icon has a thick blue outline. In
this case the reactors indicated are part of a group of clusters being
iteratively solved using a tearstream algorithm.
Currently Running. The icon has a thick cyan outline. The reactor is
currently being processed.

2.1.3.2. Inlet and Outlet Connections for Open Flow Reactors

Every open flow reactor is required to be connected to at least one gas inlet and a product-exhaust
outlet. For this purpose, an inlet can be an External Source of Inlet Gas, represented by the icon,
the outlet of a Flow Splitter, represented by the icon, or the exit of another open reactor.

Some reactors allow more than one inlet stream. To split the flow at a reactor outlet, the Flow
Splitter can be used, where the user specifies the fraction of the flow represented by each connection
out of the Splitter. The total flow out of a splitter must be accounted for by the sum of streams to
other reactors and to any Outlet Flows.

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 Explore the Working Environment

2.1.4. Explanation of Initialization Connections

Table 2.8: Initialization Types and Their Effects

Type Connecting Effect Example

Gas reactor-reactor Set the inlet stream properties to those
Flow of the upstream reactor outlet. This
connection is only allowed from one
open reactor to another. Inlet stream
properties include mass flow rate,
temperature and species composition.
Initialization reactor-reactor Initialize (for steady-state calculations)
or set the initial conditions (for
transient reactors) for the chemical
state of the destination reactor, using
a user-specified state extracted from
the solution of the source reactor. The
state extracted includes temperature,
pressure, and species composition. This
type of connection can be used from
any reactor to any reactor that is not
a Flow Reactor. For Flow Reactors, the
initial condition is always set by the
inlet flow. When the two reactors are
both of the same type and that type is
one of the Flame Simulators or CVD
Reactors, then the initialization is
interpreted as a full “restart”, where all
grid information is extracted from the
source reactor in addition to the
chemical state at each grid point.
Initialization reactor-inlet Set chemical state (species composition
stream and temperature) of the inlet stream,
using a specified state of from the
solution of the source reactor. This
connection can be made from any
reactor. When the source reactor is an
open reactor, this connection differs
from the direct reactor-reactor
connection in that it allows the user to
override certain inlet properties, such
as the mass flow rate or temperature.
For Shear Flow Reactors, a full “restart”
can be accomplished by connecting a
source Shear Flow Reactor to the inlet
of a destination Shear Flow Reactor, in
which case the full grid information
from the previous run will be used.

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Using the Chemkin-Pro Interface

Type Connecting Effect Example

Initialization solution Initialize (for steady-state calculations)
file-reactor or set the initial conditions (for
transient reactors) for the chemical
state of the destination reactor, using
a user-specified state extracted from a
saved ANSYS Chemkin-Pro solution file
from a previous project run. The state
extracted includes temperature,
pressure, and species composition. This
type of connection can be used from
any valid Chemkin-Pro solution file to
any reactor that is not a Flow Reactor.
For Flow Reactors, the initial condition
is always set by the inlet flow. When
the saved-solution file and the
destination reactor are both of the
same reactor type and that type is one
of the Flame Simulators or CVD
Reactors, then the initialization is
interpreted as a full “restart”, where all
grid information is extracted from the
source reactor in addition to the
chemical state at each grid point.
Initialization solution Set chemical state (species composition
file-inlet and temperature) of the inlet stream,
stream using a specified state of a saved
ANSYS Chemkin-Pro solution file. This
connection can be made from any valid
Chemkin-Pro solution file.
Heat reactor-reactor Exchange heat between reactors, based
Exchange on user-specified heat-transfer
parameters and the relative
temperatures of the connected
reactors. This type of connection can
only be made within a Cluster of PSRs.
The conductive/convective and
radiative heat flux parameters can be
specified in the Recycle node of the
project tree.
Recycle Reactor A recycle flow from a reactor in a
Flow or Gas downstream Cluster to a reactor in an
Splitter upstream Cluster. This type of network
- requires an iterative solution using a
Reactor Tear Stream approach as described in
Solving Complex Reactor
Networks (p. 27).

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Type Connecting Effect Example

Recycle Reactor An initialization of a reactor in an
Initialization - upstream Cluster by information from
Reactor the results of a reactor in an upstream
or Inlet Cluster.. This type of network also
requires an iterative solution using a
Tear Stream approach as described in
Solving Complex Reactor
Networks (p. 27).

2.1.5. Solving Complex Reactor Networks

Recycle streams within a PSR cluster can be solved simultaneously with no extra solver iteration.
However, recycle connections between clusters require an iterative convergence technique. In a simple
two-cluster network in which a PSR initializes an IC HCCI Engine and part of the final product in the
IC HCCI Engine recycles back to the PSR (such as in exhaust gas recirculation), the final product of
the IC HCCI Engine between consecutive iterations must be monitored and compared to previous it-
eration results to determine whether we have achieved convergence in the solution of the IC HCCI
Engine.

In a closed circular loop like this, either stream can be “torn” to become a tear stream. In more complex
networks, the tear streams are selected to:

• Minimize the total number of torn streams in the network, and

• Ensure that every reactor connected to the torn streams is fully defined.

Then, the clusters connected by the tear streams are run iteratively with adjustments to the estimated
properties of the torn stream until the properties of every reactor connected to the tear streams
between consecutive iterations are within user-defined tolerances. There is a Tear Stream Control
node in the project tree to control how this convergence is approached and assessed.

2.1.6. Message Area

The Message Area, as shown in Figure 2.1: Chemkin-Pro Working Environment (p. 18), displays messages
written by the ANSYS Chemkin-Pro interface to communicate status of user actions and any error
conditions that are encountered during the work-flow process. Messages are logged throughout a
Chemkin-Pro session allowing the user to view earlier messages using the scroll-bar on the right-hand
side of the Message Area.

2.2. Open a Sample Project File

In this section, a simple sample project is presented to familiarize you with the problem-solving process
in ANSYS Chemkin-Pro. To open the sample project:

1. Select the Project > Open... menu option.

2. At the Open Project File dialog, click on the My Samples special directory and then find the psr__gas.ckprj
project file and click the Select button.

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Using the Chemkin-Pro Interface

The Diagram View will appear in the Working Area, showing the reactor diagram associated with the
sample project, which employs the reactor icons from the Models Palette. Clicking on the Open Projects
tab in the Tree / Palette Area allows review of the project tree, which contains links to input and run
panels. From the Open Projects tab, the sample defined by the psr__gas project can be quickly run and
post-processed with the following steps:

1. Double-click the Pre-Processing node in the project tree.

2. At the Pre-Processing panel, click the Run Pre-Processor button.

3. Close the Pre-Processing panel (optional).

4. Double-click the Run Calculations node on the project tree. A small Run Calculations panel appears in
front of the diagram.

5. Be sure Model is selected and click the Begin button.

6. The simulation runs and reports success and the Analyze Results node on the Open Projects tree is active.
Double-click Analyze Results to open the Analyze Results panel.

Note:

If you have post-processed the project solution before, ANSYS Chemkin-Pro will automat-
ically detect the presence of the preference file used in the previous post-processing.
The option Plot Results Using Previous Settings will be activated and selected by default.
Selecting this option will bypass the step of selecting post-processing variables and units.
If you want to change your selections, select the option Plot Results by Selecting New
Settings instead.

7. Accept the default options of PSR (C1) for Solution to View and Plot Results for Method of Analysis.
Both of these options offer drop-down menus with further choices. Click the Next Step button.

8. The Select Post-Processing Variables panel opens at the Species/Variables tab. Accept all the default selec-
tions and click the Process Solution Data button.

9. The ANSYS Chemkin-Pro Post-Processor Control Panel opens at the Line Plot tab. Select a Y variable and
then click Create Plot.

The following sections review the input-panel and run settings for this sample psr__gas project in more
detail.

2.2.1. Diagram View

The Diagram View for the psr__gas.ckprj sample, shown in Figure 2.4: psr__gas.ckprj””Diagram
View (p. 29), displays a perfectly stirred reactor (PSR) as well as a single gas Inlet Source and a gas
Outlet Flow connected to the reactor. To view the diagram at any time, double-click on the Diagram
View node from the psr_ gas project tree in the Open Projects tab.

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Figure 2.4: psr__gas.ckprj””Diagram View

2.2.1.1. Buttons at the Bottom of Panel

ANSYS Chemkin-Pro offers several buttons to allow you to control actions in the Diagram View.

Table 2.9: Buttons at Bottom of Diagram View

Icons Description
Zoom Provides options to zoom a specified percentage (larger or smaller)
or to zoom to a size that fits the diagram window, as illustrated in
Figure 2.5: Zoom options for Diagram View (p. 30). Reset resizes to
100%.
Streamline Causes splitters and mixers to appear as a small dot attached to the
upstream reactor, as illustrated in Figure 2.6: Streamlining (p. 30).
Streamlining can be set as a user preference; see Diagram (p. 81).
Uncluster Modify connections between reactors so that the reactors are all
assigned to individual clusters.
Display Op- Opens the Display Options dialog, as illustrated in Figure 2.32: Display
tions Options - Reactor and Connection Labels Selected (p. 57). Provides
controls for labels on reactors, connections, and whether to show
various connections.
Print Opens a print dialog to allow printing the Diagram View.
Update Project Validates the project, and creates the Project tree if one does not
exist.

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Using the Chemkin-Pro Interface

Figure 2.5: Zoom options for Diagram View

Figure 2.6: Streamlining

2.2.2. Pre-Processing
Before a Reactor Model can be set up or run, the chemistry set must be pre-processed and the
Working Directory should be confirmed or established. When opening an existing project, this oper-
ation is performed automatically. However, when setting up a new project, you must define your
chemistry set and then pre-process. The Pre-Processing panel can be opened or viewed by double-
clicking on the Pre-Processing node in the psr__gas project tree of the Open Projects tab. Fig-
ure 2.7: psr__gas.ckprj””Pre-Processing (p. 31) shows this panel, which displays both the Working Dir
and the chemistry set defined for the psr__gas.ckprj sample. The Working Dir is the directory or
folder on your computer’s hard-disk where all generated input and output files will be created when
the Reactor Model is run. The Chemistry Set does not need to be located in the same directory as
the Working Directory and each input file contained within the Chemistry Set can be stored in any
location.

From the Pre-Processing panel, a user may create a new chemistry set (described in more detail in
Acquiring Chemical Data (p. 93)), edit an existing chemistry set, or select a different chemistry set. A
chemistry set consists of input files that contain species and reaction descriptions, as well as thermo-
dynamic data and, in some cases, gas transport-property data. Pre-processing these files serves to
verify the consistency and completeness of the chemistry set. In addition, this step provides information
to the User Interface about what chemical species are present in the system, and whether or not
surface chemistry is present. Since this information is needed to populate subsequent reactor and
inlet panels, the pre-processing step is required before any other input panels can be accessed in the
project. There is also a Mechanism Viewer available for viewing details of a pre-processed mechanism,
as described in Viewing Data with the Mechanism Viewer (p. 31).

For this sample, we have a pre-defined setting for the Working Directory, which is located in the
user’s local samples area. The chemistry set is also pre-defined for this project. The files contained
within this set can be viewed with the pencil icon to the right of each text box. This sample chemistry
represents hydrogen-air combustion.

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Figure 2.7: psr__gas.ckprj””Pre-Processing

2.2.2.1. Viewing Data with the Mechanism Viewer

The Mechanism Viewer allows a quick view of the details of a pre-processed mechanism. To access
the Mechanism Viewer, go to the second tab of the chemistry set Pre-Processing panel for any
ANSYS Chemkin-Pro project. The Mechanism Viewer permits quick inspection of the thermodynamic,
transport, and both gas and surface reactions data from any chemistry set. Figure 2.8: Mechanism
Viewer and Thermodynamic Data tab view (p. 32) shows the Mechanism Viewer utility for a sample
gas-phase mechanism.

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Using the Chemkin-Pro Interface

Figure 2.8: Mechanism Viewer and Thermodynamic Data tab view

The Thermodynamic Data tab displays properties of all the gas-phase species in the chemistry set.
Heat of formation, entropy, and heat capacity at 298 K are shown for the species. If Simplified Mo-
lecular Input Line Entry Specification (SMILES™) are specified for the species in the thermodynamic
input section, they are displayed here next to species names. Additional information, such as heat
capacities at higher temperatures and any comments, are also displayed. The Mechanism Viewer
also allows you to quickly view a plot of the thermodynamic properties as a function of temperature,
as illustrated in Figure 2.9: Plot of thermodynamic properties as a function of temperature for a
species through the Mechanism Analyzer (p. 33). The Transport Data tab shows the transport
properties of all species.

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Figure 2.9: Plot of thermodynamic properties as a function of temperature for a species

through the Mechanism Analyzer

On the Gas-Phase and Surface Reactions tabs, all the reactions and their rate constants in the
chemistry set are displayed. You can easily view a plot of the forward rate-constants (logarithmic)
as a function of inverse of temperature. Note that only high-pressure-limit rate constants are plotted
in the case of pressure-dependent rate constants for a reaction. In addition, reverse rate constants
are calculated and displayed on this same plot, as shown in Figure 2.10: Plot of reaction rate constant
as a function of temperature for a reaction through the Mechanism Analyzer (p. 34). The reverse
rate constants are calculated based on the microscopic reversibility using the thermodynamic
properties, or from the reverse rate constant, if explicitly specified in the mechanism.

Note:

Displaying the reverse rate constant plots uses the Chemkin-Pro-CFD API for calculation
of rate constants. Therefore they will only be displayed if a valid license for Chemkin-
Pro-CFD API is available.

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Using the Chemkin-Pro Interface

Figure 2.10: Plot of reaction rate constant as a function of temperature for a reaction through
the Mechanism Analyzer

2.2.2.2. Additional Checks of the Mechanism

In addition to pre-processing of the input data, two types of additional checks are performed on
the mechanism. The first check is ON by default and inspects the data format, reporting any unex-
pected format issues. Identified issues are exported in text files in the working directory. The second
check can be activated by the check box that lis abeled Inspect Mechanism.This check invokes
the Mechanism Inspector utility from Reaction Workbench (Mechanism Inspector in the Chemkin-
Pro Reaction Workbench User's Manual) and highlights potential nonphysical rate constants and
discontinuities in thermodynamic data. A pop-up window (like Results of the Mechanism Inspector
utility in the Chemkin-Pro Reaction Workbench User's Manual) that lists the species and reactions will
appear only if some issue is identified. These issues can potentially lead to convergence difficulties
during simulation. We recommend addressing the identified issues prior to proceeding with the
simulation.

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 Open a Sample Project File

2.2.3. Cluster Properties

Note:

What is a Cluster? In many cases, a Reactor Cluster simply contains a single Reactor Model.
However, in special cases, a reactor “cluster” can contain a network of Reactor Models. The
special conditions for “clustering” are that all of the Reactor Models within the cluster are
of the same type and, in particular, that type is one of the set of Perfectly Stirred Reactor
(PSR) options. Such multiple-PSR clusters have the special property that, when connected
through mass flows, they can be solved simultaneously or within a single computational
job. This property allows flows that propagate upstream or downstream to be defined,
enabling “recycling” streams within the reactor network. In addition to mass-transfer con-
nections, PSR clusters may also include heat-transfer connections. More information on
how PSR clusters are solved is provided in the Chemkin-Pro Theory Manual.

Once the chemistry set has been processed, the “cluster” panels can be accessed. The “cluster” -level
panels include reactor-properties panels, inlet-property panels, solver settings, output control, and
continuation control for parameter variations.

If the “Cluster” consists of a single reactor, there is no “Cluster Properties” node in the Cluster tree
and the first sub-node is Reactor Properties, described in Reactor Properties (p. 35).

In cases where there is more than one PSR in the Cluster, the Cluster Properties node will appear, al-
lowing you to specify global properties for all reactors in the Cluster. This is discussed in more detail
in Define the Cluster Parameters and Run the Model (p. 59).

2.2.4. Reactor Properties

The first item in the project tree is the Reactor-model property panel. For the sample problem, this
is labeled PSR (C1) (for Cluster #1, PSR reactor type), which reflects our default naming convention,
and is shown in Figure 2.11: psr__gas.ckprj””Reactor Physical Properties (p. 36). The panel contains
two tabs: the Reactor Physical Properties tab and the Species-specific Properties tab. Generally,
parameters that are required input have bold labels. For the Species-specific Properties there is no
input specified for the initial species fractions; all entries on that tab are blank. For steady-state
problems, such data is optional and the solver will assume equilibrium initial conditions by default
when no data is specified.

Note:

Generally, default parameter values are displayed in plain font and when that value is
changed, the font changes to bold.

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Using the Chemkin-Pro Interface

Figure 2.11: psr__gas.ckprj””Reactor Physical Properties

2.2.5. Inlet Properties

The next item in the project tree is the inlet panel, named C1_INLET1 (for Reactor #1, Inlet #1) and
shown in Figure 2.12: psr__gas.ckprj””Inlet Flow Parameters (p. 37). This panel contains two tabs: the
Stream Properties Data tab and the Species-specific Properties tab. The first tab shows the reactor-
inlet flow-rate and temperature specifications. For this particular sample, both volume and residence
time are set in the reactor properties, such that flow rate is no longer required. The second tab shows
the reagent-gas composition for the inlet flow, which for this sample is given in terms of equivalence
ratio, fuel composition, oxidizer composition, and expected products of combustion. Note that N2
(present as fuel and oxidizer in this example) could have also been defined as additional species and
thus not have been added as combustion product.

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Figure 2.12: psr__gas.ckprj””Inlet Flow Parameters

2.2.6. Solver Parameters

The next node in the project tree can be double-clicked to bring up the Solver panel, shown in Fig-
ure 2.13: psr__gas.ckprj””Solver Parameters (p. 38). Solver parameters are generally optional user input,
since defaults are provided for all values. In some cases, users may need to override the default toler-
ances for the solution, depending on the characteristics of their chemistry set. The Solver panel contains
both Basic and Advanced tabs. In general, the Advanced tab is only used in cases when convergence
difficulty is encountered.

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Figure 2.13: psr__gas.ckprj””Solver Parameters

2.2.7. Output Control

Double-clicking on the next node causes the Output Control panel to be displayed, as shown in Fig-
ure 2.14: psr__gas.ckprj””Output Control (p. 39). By default, a job “run” will create an ANSYS Chemkin-
Pro solution file (in a zipped XML format) and a diagnostic output file, each containing state inform-
ation for solution variables. The Output Control panel contains the Output Control tab as well as the
Species Sensitivity and ROP tab. The Output Control tab may contain three sub-tabs for transient
simulations: Basic, Ignition Delay, and Heat Release, and only the Basic panel for steady-state sim-
ulations. The Basic tab allows users to request additional output, such as sensitivity coefficients or
species rates of production. The Ignition Delay tab gives users some new definitions by which the
ignition delay times can be calculated (see Species Molar Entropy of the Chemkin-Pro Theory Manual
for more information). Users can also set the print level for the diagnostic output file and other print-
out controls. The Heat Release tab provides two options for calculating heat release. For details about
these options, see Gas Energy Equation of the Chemkin-Pro Theory Manual.

The Species Sensitivity and ROP tab allows the user to select specific species for which the sensitivity
coefficient and ROP are calculated.

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Figure 2.14: psr__gas.ckprj””Output Control

2.2.8. Continuations
The last node in the cluster-level portion of the project tree accesses the Continuations panel, which
is shown in Figure 2.15: psr__gas.ckprj””Continuations (p. 40). Continuations, or in some cases, new
runs, are used to define additional “cases” to be run, where only one or a few parameters are changed
from the original cluster settings. The results of running these additional cases will be appended to
the cluster solution file. For the case of a 0-D reactor model, continuations allow the user to plot
results as a function of some varied parameter during post-processing.

When a project is first created, you often have the choice at this node of the project tree to define
the type of “additional runs” you would like to do. The choice is between “Continuation from End of
Previous Solution” or “New Run to Start with Original Condition”. Usually, the Parameter Study Facility
is the preferred method for setting up multiple runs that start from scratch. The differences between
these three options are summarized in Table 2.10: Continuation vs. New Run vs. Parameter Study (p. 40).
Note that the Parameter Study can be used at a project level and the reactor model within a Parameter
Study can contain Continuations. In this way, Continuations can be used to refine a model (through
grid adaptation, for example), while the Parameter Study facilitates input-parameter variations.

For this psr__gas sample project, eight continuations are included that define different inlet equival-
ence ratios. All other conditions will be taken from the reactor and inlet panels that defined the ori-
ginal case.

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Figure 2.15: psr__gas.ckprj””Continuations

Table 2.10: Continuation vs. New Run vs. Parameter Study

Continuation New Run Parameter Study

Initialization of Additional Runs
Single Cluster, Set the initial Set the initial Set the initial
Steady State state of all state of all state of all
reactors in the reactors in the reactors in the
cluster using the cluster in the cluster in the
solution results of same way as is same way as is
the last run used for the used for the
initial run nominal run for
all runs
Single Cluster, Set the initial Set the initial Set the initial
Transient Solver condition of all state of all state of all
for Time or reactors in the reactors in the reactors in the
Distance cluster using the cluster in the cluster in the
marching end-time or same way as is same way as is
end-distance used for the used for the
state of the initial run nominal run for
previous run. all runs
Multi-Cluster N/A N/A Set the initial
state of all

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Continuation New Run Parameter Study

reactors in all
clusters in the
same way as is
used for the
nominal run for
all runs
Parameters That Can Vary
Chemistry Set -- -- P
Parameters
Inlet Properties P P P
Reactor P P P
Properties
Cluster -- -- P
Properties
Solver P P P
Properties
Output P P P
Properties
Job Logistics and Post-processing
Working Same as Project Same as Project Separate Working
Directory for Working Working Directory for each
each run Directory Directory run, automatically
created and
populated below
the Project
Working
Directory.
How the job is Single batch Single batch Multiple batch
run process process processes, with a
Monitor window
available to view
progress of all
runs.
Solution storage All runs stored in All runs stored in Separate solution
one solution file one solution file files for each run,
which are then
“harvested” by
the Visualizer to
create compound
solution sets.
Contour-plot -- -- Yes, when there
options with is more than one
varied data point in the
parameter as solutions from
dependent the individual
variable run.

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Using the Chemkin-Pro Interface

2.2.9. Run Calculations

Once all the properties have been defined for each reactor cluster in the project, the models can be
run. At the project-level of the tree, double-clicking the Run Calculations node displays the small Run
Calculations panel shown in Figure 2.16: psr__gas.ckprj””Run Calculations (p. 42).

Figure 2.16: psr__gas.ckprj””Run Calculations

To run the single-cluster model, you must first be sure that Model is selected and then click Begin.
The simulation begins and the Monitor Project Run panel opens below the diagram panel. When the
simulation completes, the reactor is outlined in green to indicate success, as shown in Fig-
ure 2.16: psr__gas.ckprj””Run Calculations (p. 42). Once the model has been run successfully, the View
Results and Run Visualizer in the right-click context menu are enabled.

Note:

Tip: The colors representing operating reactor, successful reactor, and failed reactor can
be set in the Preferences panel, which is described in Managing Preferences (p. 75).

2.2.10. Post-process the Solution

The Visualizer can be launched from the project-tree Analyze Results node or by right-clicking the
C1_PSR reactor and selecting Analyze Results, as shown in Figure 2.17: psr__gas.ckprj””Analyze
Results (p. 43). After a successful simulation, the Analyze Results panel will automatically appear.

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Figure 2.17: psr__gas.ckprj””Analyze Results

This opens the Analyze Results panel with default selections of PSR (C1) for Solution to View and
Plot Results for Method of Analysis. In some cases there are drop-down menus with further choices.

Note:

Tip: You can choose to use:

• The ANSYS Chemkin-Pro Visualizer (the default)

• Microsoft Excel© (Windows platforms only)

to post-process data from runs at this point, by selecting Plot Results by Selecting New
Settings and marking a check-box at the bottom of the Select Post-Processing Variables
panel. Information about these options is available in the Chemkin-Pro Visualization
Manual.

Click the Next Step... button. In this case, the Visualizer will automatically open the solution file for
the associated reactor cluster, which will be located in the Working Directory of the project. When
opening a solution file, the Visualizer presents the default Line Plot panel. Here you can choose which
X and Y variables you would like to plot, as well as the type of plot you would like to see. Tabs for
Contour Plot and Export Variables and Files are also available.

For the X Variable, choose Inlet equivalence ratio of INLET1 from the drop list, and choose Temper-
ature as the Y Variable.

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Using the Chemkin-Pro Interface

Figure 2.18: psr__gas.ckprj””Visualizer Line Plot tab

Accept all other defaults and click Create Plot. A plot as shown in Figure 2.19: psr__gas.ckprj””Visualizer
Example Plot (p. 45) will be produced. For more details about post-processing, review the Chemkin-
Pro Visualization Manual.

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 Create a New Multiple-reactor Cluster Project

Figure 2.19: psr__gas.ckprj””Visualizer Example Plot

2.3. Create a New Multiple-reactor Cluster Project

This section will describe the steps it takes to create a new project. We will use a thermal-cycle reactor
network as an example as you go through the various options you can use when building project files.
The illustration in Figure 2.20: Thermal_Cycle Schematic (p. 45) shows the configuration that the reactor
network will model.

Figure 2.20: Thermal_Cycle Schematic

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Using the Chemkin-Pro Interface

2.3.1. Create a New Project

To begin a new project, complete the following steps:

1. Select the Project > New... menu option.

2. At the New Project dialog, enter a name for the new project (i.e., Thermal_Cycle ) and click OK.

A Diagram View (Thermal_Cycle) panel will appear in the Working Area of the environment and you
are ready to define the reactor diagram for the project.

Note:

The icon bar and keystroke commands can be used instead of the menu bar for most basic
program options.

2.3.2. Create a Diagram for a Cluster of PSRs

The initial step to creating a project is building a reactor diagram using the Model Palette. To
demonstrate the reactor-cluster concept, including intra-cluster heat transfer, we will set up a problem
that could describe a water-heating system. The water-heater will use hot exhaust gas from a natural
gas burner, modeled as pure methane burning in air. The heat is transferred to the water via a heat-
exchanger downstream of the burner (e.g., a finned-tube compact heat exchanger). To enhance the
energy efficiency of the system, a recuperator is included to recycle energy from the flue gas to pre-
heat the primary air entering the burner. In Adding Selective Catalytic Reduction to the Thermal Cycle
Diagram (p. 69), we will expand the model further to add selective catalytic reduction of pollutant
emissions to the water-heater system. In this section, we define the “thermal cycle” system with a
series of PSRs representing the burner, water-heater, and heat-exchanger components.

To create a diagram for the Thermal Cycle project, complete the following steps:

1. Click the PSR icon. A PSR icon and an Inlet Source icon will appear on the Diagram View as shown in
Figure 2.21: Thermal_Cycle Diagram””Insert First PSR (p. 46). The PSR icon is highlighted in cyan. The
connecting line represents the mass stream from the inlet source and the arrow shows the flow direction.

Figure 2.21: Thermal_Cycle Diagram””Insert First PSR

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 Create a New Multiple-reactor Cluster Project

2. With the PSR still highlighted in cyan, add three more PSRs in series, by clicking three times on the PSR
icon in the Model Palette. This should result in the Diagram View shown in Figure 2.22: Thermal_Cycle
Diagram””Insert Three More PSRs (p. 47). The last PSR created is highlighted with the cyan frame.

Figure 2.22: Thermal_Cycle Diagram””Insert Three More PSRs

3. Click on the Outlet Flow to add it to the last reactor, thus indicating the end of the flow stream.

Note:

You can build diagrams using drag-and-drop or select-and-click. The select-and-click

action creates default connectivity, while drag-and-drop of reactor models requires
manually drawn connections. When manually drawing connections, you should invest-
igate the Context-sensitive Mousing Preference (see section Managing Prefer-
ences (p. 75)).

Note:

Moving a group of multi-selected reactors can be done with a click and drag of the
mouse while holding down the Ctrl key.

4. Add inlets to the second and third PSRs in the series, using two different methods. First, on the Diagram
View, select the second reactor, so that it is highlighted. Then click on the Inlet Source in the Model
Palette. A new inlet should appear automatically connected to the highlighted reactor on the diagram.
To demonstrate an alternative connection method, drag-and-drop an Inlet Source from the Model Palette
to the Diagram View area. To connect this Inlet Source to the third reactor in series, click the right side
of the inlet and draw a connection to the third reactor. With context-sensitive diagramming, a connection
that starts from the right side of the reactor is a gas flow connection. The result of adding these two inlets
is shown in Figure 2.23: Thermal_Cycle Diagram””Inlet Streams Added to Downstream Reactors (p. 48).

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Figure 2.23: Thermal_Cycle Diagram””Inlet Streams Added to Downstream Reactors

Note:

Reactor-network components and connections can be deleted at any time in the Dia-
gram View by selecting the item, clicking the right-mouse button, and choosing Delete
Item in the short pull-down menu that appears.

Note:

Multiple reactors can be deleted by drawing a selection lasso around the desired reactors
with the mouse and then pressing the Delete key on your keyboard.

5. You can rearrange the diagram to organize your model better, by adding “joints” to the connections
(click on the lines with the left mouse button and drag the joint) and by drag-and-drop of the reactor
components. Figure 2.24: Thermal_Cycle Diagram””Rearranged Reactor Network (p. 49) shows an example
of a re-organized diagram that is functionally equivalent to Figure 2.23: Thermal_Cycle Diagram””Inlet
Streams Added to Downstream Reactors (p. 48). Changing the Layout of Icons and Connections in Diagram
View (p. 51) discusses methods of rearranging reactor icons.

Note:

Click the Zoom button if you want to make the components of the Diagram View
easier to see and manipulate. The cursor indicator becomes a horizontal arrow with a
plus on the right side and a minus on the left. Click and drag to the right to zoom in
and click and drag to the left to zoom out. Click the Zoom button again to return to
diagramming mode.

6. Update the project by clicking on the Update Project button before proceeding to the next step. This
will validate your project and create a project tree on the Open Projects tab.

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Figure 2.24: Thermal_Cycle Diagram””Rearranged Reactor Network

7. Now add a heat-flow connection between the first C1_R1 PSR and the last C1_R4 PSR. To see reactor labels,
click Display Options. Select All under Display Label on Icons for Preference. Then, in the Diagram
View, select the first PSR, so that it has a cyan highlight, and then, using the context-sensitive mouse
cursor, click the bottom edge of the C1_R1 PSR and then draw a line to the top edge of the C1_R4 PSR.
A new heat-transfer line is created, which is designated by a red dashed line.

Note:

The context-sensitive diagram mode can be toggled on and off and its sensitivity or
edge definitions for the reactor connections redefined on the Mouse Context tab in
the Preferences panel. (Use the Preferences command on the Edit menu.) See Managing
Preferences (p. 75) for more details on setting the Preferences.

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Figure 2.25: Thermal_Cycle Diagram””Validated Mass and Heat-transfer Connections

Note:

The initial mass-flow connections of a PSR cluster must be validated using the Update
button, before heat-transfer connections can be added to the diagram.

8. Click on Update Project again. The heat-transfer connection is now displayed with a red dashed line,
indicating a valid connection, as shown in Figure 2.25: Thermal_Cycle Diagram””Validated Mass and
Heat-transfer Connections (p. 50). The project must be updated any time a change is made to the
model diagram.

9. Before proceeding, save your project, using the Project > Save menu option. Choose a location and
save the new project file. The default name will be thermal_cycle.ckprj.

Figure 2.26: Selected reactor in diagram with highlighted flow (p. 51) shows the diagram with the
Water Heater reactor selected and the option to also highlight reactors providing and receiving flow
to/from that reactor. This option is enabled by default and can be configured using the Diagram
Preferences tab (see Diagram (p. 81)).

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Figure 2.26: Selected reactor in diagram with highlighted flow

2.3.2.1. Changing the Layout of Icons and Connections in Diagram View

Various functions are available for manipulating icons in the Diagram View.

• Moving icons

You can re-position individual icons in the Diagram View by one of two methods:

– Click in the middle of the icon and drag it to the desired location, if context-sensitive mousing is se-
lected in your Preferences (see Managing Preferences (p. 75)).

– If context-sensitive mousing is not selected in your Preferences:

– Select the Move Icon radio button at the bottom of the Diagram View panel and then use your mouse
to drag and drop icons within the diagram.

Figure 2.27: Move Icon radio button below Diagram View

– With any of the other radio buttons selected besides the Move Icon option, you can hold down the
Shift key and then drag any icon you wish to reposition to a new location.

• Selecting multiple icons and connections

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Icons can now be multiply selected and then moved or deleted. The selection of multiple icons
can be achieved in one of two ways:

– Select the Move Icon radio button and then hold down the Ctrl key while clicking on all the reactors
that you wish to move. The cyan highlight will appear around all the selected reactors.

– Using your mouse, draw a box around all icons that you wish to move. The cyan highlight will appear
around all the selected reactors.

• Moving multiple icons

To move icons that have been multiply selected using one of the two methods described above,
simply hold down the Ctrl key and click on one of the selected reactors to drag all the selected
reactors to a new location.

• Deleting multiple icons

To delete icons that have been multiply selected using one of the two methods described earlier:

– Hold down the Ctrl key and then right-click on one of the selected reactors to get the context menu;
choose Delete Selected.

– Select the reactors and then click the Delete key.

• Making connections:

– To create connection lines, methods differ depending on the Context-Sensitive Mouse Preference
(see Managing Preferences (p. 75)). With the default turned on, click the specific edge of the icon to
establish a particular type of connection and draw the connection line to the other reactor.

– If context-sensitive mousing is not selected in your Preferences:

– Select the Move Icon radio button at the bottom of the Diagram View panel and then use your mouse
to drag and drop icons within the diagram.

– With any of the other radio buttons selected besides the Move Icon option, you can hold down the
Shift key and then drag any icon you wish to reposition to a new location.

• Straightening multiple connection lines

To straighten multiple connection lines, use the first option described under Selecting multiple
icons and connections (p. 51)Selecting multiple icons and connections to select all the connec-
tion lines you wish to straighten. Then right-click on any of the selected connections to get the
context menu and choose Straighten Lines.

• Using context menus

– Icons

Right-clicking on any icon allows you to select to Delete an icon, Rename an icon or look at
the Properties of an icon.

– Connection Lines

Right-clicking on a connection line allows you to select to Delete a line, Add a joint, Rename
a line, Straighten a line, or look at the Properties of a line.

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2.3.3. Set the Working Directory and Chemistry Set

After you have created a valid reactor diagram, the next step is to specify a Working Directory for
your project files and a Chemistry Set that will define the chemistry used in the problem. The following
steps illustrate how to establish a Working Directory and create a new chemistry set from existing
gas-phase and surface chemistry files:

1. Double-click the Pre-processing node on the Open Projects tab. The Pre-Processing panel will appear
as shown in Figure 2.28: Thermal_Cycle Pre-processing””Initial Blank Settings (p. 53).

Figure 2.28: Thermal_Cycle Pre-processing””Initial Blank Settings

Note:

It is possible to create a new file using the Chemistry Set Editor. To do so, click the
New Chemistry Set button and enter a new file name or path. Tab out of the file name
field or press the Enter key to make the Create New File icon active. Next, click the
Create New File icon to invoke the Chemistry Set Editor and create the new file.

If you do not specify a location for the file, the default is the Working Dir.

2. Use the Working Dir text box, pull-down menu, or browse button to specify a working directory, which
can be any directory or folder on your system.

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Figure 2.29: Thermal_Cycle Pre-processing””Select Working Directory

3. Click the New Chemistry Set button. This will allow you to select file names corresponding to each of
the chemistry-set components. Provide a chemistry-set name (e.g. Thermal Cycle Chemistry Set) and
brief description if desired in the first two text boxes. Sample chemistry files are available for this problem
in the reactor_network\thermal_cycle under the Special Directory My Samples, which can be accessed
easily from any of the browse (folder icon) buttons. The example files include a methane-combustion
gas-phase chemistry input file, as well as a sample surface-chemistry file for NOx catalytic reduction. This
chemistry set will also make use of system data files located in the Special Directory System Data accessible
through the browse buttons.

4. Use the browse button next to the Gas-phase Kinetics File text box to select the file named chem.inp
located in the Special Directory My Samples, under the reactor_network\thermal_cycle sub-directory.

5. Use the browse button next to the Surface Kinetics File text box, to select the surf.inp file in the My
Samples reactor_network\thermal_cycle sub-directory.

6. Use the browse button next to the Thermodynamics Data File text box to select the
grimech30_thermo.dat file located in the System Data directory.

7. Click the Save As... button to save the new chemistry set definition to a file with a chemistry-set filename
extension (.cks). The Pre-Processing panel should now be similar to that shown in Fig-

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 Create a New Multiple-reactor Cluster Project

ure 2.30: Thermal_Cycle Pre-processing””Saved Chemistry Set Entries (p. 55). Click Save on the Save
Chemistry Set As panel.

Figure 2.30: Thermal_Cycle Pre-processing””Saved Chemistry Set Entries

8. Click the Run Pre-processor button on the Pre-processor panel to validate the newly created chemistry
set. A successful processing will activate the Cluster1 nodes on the Thermal_Cycle project tree (see Fig-
ure 2.31: Open Projects Palette””Thermal_Cycle Project Tree (p. 56)).

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Figure 2.31: Open Projects Palette””Thermal_Cycle Project Tree

9. Close the Pre-Processing panel and Save your project (Ctrl-S).

Note:

The chemistry set file contains file pointers, such that files may be located anywhere on
your computer. You can also have multiple Chemistry Sets that use to the same gas-phase
chemistry, surface chemistry, gas-transport, or thermodynamic files. However, if you want
to share your chemistry set with others, you must provide them with all the files included
in the .cks pointer file and not just the .cks file itself. The easiest way to transfer a project,
with the chemistry set, is to use the Archiving Tool, discussed in Archiving and Unarchiving
Projects (p. 74).

2.3.4. Customize Your Reactor Network Model

In this section we describe ways in which you might customize your ANSYS Chemkin-Pro work envir-
onment and project display.

2.3.4.1. Rename Reactors and Inlets

Once you have run the pre-processor, you can rename the reactors and inlets so that they have
more descriptive labels that remind you of their function. By default, the reactors are labeled ac-
cording to their cluster number, the reactor order in the cluster, and the Reactor Model type. Inlets
are labeled according to the reactor number that they flow into and the order in which the inlet
was added to the reactor. Inlet Sources, on the other hand, are labeled according to the Inlet streams
that flow into a particular reactor. The reactor and inlet stream names are always displayed in the

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 Create a New Multiple-reactor Cluster Project

Project Tree, but are hidden by default in the Diagram View. The following steps demonstrate how
to display and modify the reactor and inlet labels:

Note:

The Inlet Source indicated by the icon is considered the “source of”, but does not
correspond directly to the Inlet stream, the properties of which are indicated on the
Project tree panel. In this way, the Source and the Stream may have different names.

1. To Display the reactor and inlet names in the Diagram View, open the Diagram View panel and click
on the Display Options button. This opens a dialog with radio-button options for which labels to display.
Select the All Reactors and All connections options, as shown in Figure 2.32: Display Options - Reactor
and Connection Labels Selected (p. 57), then click Close. Labels should now be displayed in the Diagram
View.

Figure 2.32: Display Options - Reactor and Connection Labels Selected

2. To rename the first reactor, right-click the C1_R1 PSR node in the project tree and select the Rename
menu option (see Figure 2.33: C1_R1 PSR Right-click Menu””Rename Menu Option (p. 58)). You can
also right-click on a reactor in the diagram itself and select Rename from the context menu that appears.
When prompted, enter Heat_Exchanger_Cool for the new reactor name, and click OK. Both the Diagram
View and the Project Tree will be updated. Note that the user label always has an appended (C#_R#)
so that we can remember the order of the reactor numbering for future reference. Fig-
ure 2.34: Thermal_Cycle Diagram””All Reactors Renamed (p. 58) shows the thermal cycle diagram with
all the reactors renamed. These labels will be referred to in the next sections.

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Figure 2.33: C1_R1 PSR Right-click Menu””Rename Menu Option

Figure 2.34: Thermal_Cycle Diagram””All Reactors Renamed

3. Similarly, to rename the inlet source entering the PSR #3 (now labeled Water_Heater), right-click on
the C1_R3_INLET1 node on the project tree and select Rename. You can also right-click on an inlet
source in the diagram itself and select Rename from the context menu that appears. Then enter Sec-
ondary_Air as the new label and click OK. Using these steps you can rename all of the Inlet Sources as
well, as shown in Figure 2.35: Thermal_Cycle Diagram””All Connections Renamed (p. 59). We will refer
to these labels in the next sections. Click the Update Project button after the reactors and Inlet Sources
are renamed.

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Figure 2.35: Thermal_Cycle Diagram””All Connections Renamed

2.3.5. Define the Cluster Parameters and Run the Model

After establishing the Reactor Model connections and Pre-processing the chemistry set, you can begin
entering the parameters that define the reactor conditions. For this thermal-cycle model, only a limited
number of parameters are required. If a field or value is not required, it may be left blank to enable
default behavior. The following steps assign the necessary user input.

Note:

Labels for required parameters are always highlighted in bold font on the panels.

1. Double-click the Cluster Properties node on the Open Projects tree and go to the Properties for All Re-
actors tab.

2. Select the Solve Gas Energy Equation option in the Problem Type pull-down menu.

3. Select the Material-specific Data for All Reactors tab. As shown in Figure 2.36: Cluster Properties””Mater-
ial-specific Data for All Reactors (p. 60), enter the two surface area fractions for materials INERT and
2WAYCATALYST. For this initial problem we will only use an inert (non-reactive) surface material.

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Figure 2.36: Cluster Properties””Material-specific Data for All Reactors

4. All of the reaction properties can also be conveniently entered through a spreadsheet-like table on the
Reactor Properties Table tab.

5. Double-click the Heat_Exchanger_Cool (C1_R1) node on the Open Projects tree. In the Reactor
Physical Properties tab set the reactor residence time, temperature, pressure, and internal surface area,
as shown in Figure 2.37: Heat_Exchanger_Cool (C1_R1)””Reactor Physical Properties (p. 61).

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Figure 2.37: Heat_Exchanger_Cool (C1_R1)””Reactor Physical Properties

6. Select the Species-specific Properties tab. Enter the initial guesses for gas fractions to be the compos-
ition of air in the Initial Gas Fraction sub-tab as shown in Figure 2.38: Heat_Exchanger_Cool
(C1_R1)””Species-specific Properties (p. 62).

Note:

You can also enter whole numbers: 21 for O2 and 79 for N2. You can then click the
Normalize button to see that ANSYS Chemkin-Pro will always normalize species fractions
to summarize to unity. If you do not manually normalize the species fractions, Chemkin-
Pro will automatically do this during the run.

Note:

An alternative to entering species fractions on the Species-specific Properties tab is to

use the Import button to import data from a file, either tab-delimited or space-delimited.
The first line must provide the Unit Selection, exactly as specified on the Species-spe-
cific Properties tab. If the species has no unit, provide none as the unit. Each line in
the imported file should have the format:

Comma-delimited: species_name, mole_fraction_value

Example: mole fraction (or mole)

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O2, 0.21
N2, 0.79

Space-delimited: species_name mole_fraction_value

Example: mole fraction (or mole)

O2 0.21
N2 0.79

Figure 2.38: Heat_Exchanger_Cool (C1_R1)””Species-specific Properties

7. Double-click the Burner (C1_R2) node on the Open Projects tree. On the Reactor Physical Properties
tab, enter the residence time, temperature, pressure, and internal surface area as shown in Figure 2.39: Burn-
er (C1_R2)””Reactor Physical Properties (p. 62). Note that although Volume is indicated as required by
highlighting in bold font, you do not have to provide a value for it, because we are providing flow rate
and residence time. For more information, see the bubble help by holding the mouse over Volume.

Figure 2.39: Burner (C1_R2)””Reactor Physical Properties

8. Double-click the Water_Heater (C1_R3) node on the Open Projects tree. In the Reactor Physical
Properties tab, specify the parameters shown in Figure 2.40: Water_Heater (C1_R3)””Reactor Physical
Properties (p. 63).

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Figure 2.40: Water_Heater (C1_R3)””Reactor Physical Properties

9. Double-click the Heat_Exchanger_Hot (C1_R4) node on the Open Projects tree. On the Reactor
Physical Properties tab, enter the parameter values shown in Figure 2.41: Heat_Exchanger_Hot
(C1_R4)””Reactor Physical Properties (p. 63).

Figure 2.41: Heat_Exchanger_Hot (C1_R4)””Reactor Physical Properties

10. Double-click the Secondary_Air inlet node on the Open Projects tree. Dismiss the message that reminds
you to provide inlet species composition data. In the Stream Properties Data tab, enter the mass flow
rate and inlet temperature, as shown in Figure 2.42: Secondary_Air””Stream Properties Data (p. 63).

Figure 2.42: Secondary_Air””Stream Properties Data

11. Select the Species-specific Properties tab. Specify the inlet gas composition as air consisting of 79%
nitrogen and 21% oxygen, as shown in Figure 2.43: Secondary_Air””Species-specific Properties (p. 64).

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Figure 2.43: Secondary_Air””Species-specific Properties

12. Double-click the Fuel inlet node on the Open Projects tree. Dismiss the message that reminds you to
provide inlet species composition data. In the Stream Properties Data tab, enter the mass flow rate and
inlet temperature as shown in Figure 2.44: Fuel””Stream Properties Data (p. 65).

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Figure 2.44: Fuel””Stream Properties Data

13. Select the Species-specific Properties tab and enter the inlet composition as pure methane (CH4) in
the Reactant Fraction sub-tab, as shown in Figure 2.45: Fuel””Species-specific Properties (p. 66).

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Figure 2.45: Fuel””Species-specific Properties

14. Double-click the Primary_Air inlet node on the Open Projects tree. Dismiss the reminder message. Enter
the stream properties in the Stream Properties Data tab as shown in Figure 2.46: Primary_Air””Stream
Properties Data (p. 67).

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Figure 2.46: Primary_Air””Stream Properties Data

15. Select the Species-specific Properties tab and set the Reactant Fraction values to air as shown in Fig-
ure 2.47: Primary_Air””Species-specific Properties (p. 68).

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Figure 2.47: Primary_Air””Species-specific Properties

16. Double-click the Recycling node on the Open Projects tree. This panel is used to enter parameters gov-
erning heat and mass transfer between reactors within a cluster. Enter the heat-transfer parameters as
shown in Figure 2.48: Recycling (p. 68).

Figure 2.48: Recycling

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 Create a New Multiple-reactor Cluster Project

17. Use Ctrl-S to save all the data you have entered. The input parameters entered at this point are sufficient
for the thermal-cycle project. Default values in other panels are assumed.

Note:

To close all open panels in a project, you can click on the “ twistie” to the left of the
cluster-level (e.g., Cluster1) or project-level nodes, as shown in Figure 2.2: Open Projects
Palette (p. 22). When the twistie is in the horizontal position, all panels associated with
nodes within that branch of the tree will be closed.

18. Now you are ready to run this model. At the project-level of the tree, double-click on the Run Calculations
node. Use the Run Calculation panel’s Begin button to launch the simulation. The Monitor Project Run
panel displays. This model should take one or two minutes to run on a moderately powered PC. When
the run completes successfully, the Diagram and Monitor Project Run panels close and the Analyze Results
panel opens.

19. Save the project again (Ctrl-S). This will save the input file name, output file names, and any supplemental
input to the project file.

Note:

If you have errors running your simulation, detailed error messages are provided in the
output files. Click View Output File to view any output diagnostics.

2.3.6. Running the Visualizer

Once you have completed the model run, you can use the ANSYS Chemkin-Pro Visualizer to visualize
the results. In this section we will just create one plot to demonstrate the workflow, before continuing
on to expand our thermal-cycle model. To post-process the simulation run in the previous section,
complete the following steps:

1. Select Plot Results on the Analyze Results project panel and click the Next Step... button.

2. At the Select Post-Processing Variables dialog, keep the defaults and click Process Solution Data. The
Post-Processor Control Panel, showing selections for X and Y variables, will appear. Keep the PSR NO
default for the X variable and select Volume as the Y variable. Keep defaults for Plot Style and Plot Target
as well.

3. Click Display Plot to create a plot of NO mole fraction vs. PSR number. Features and options of the ANSYS
Chemkin-Pro Visualizer are discussed in detail in the Chemkin-Pro Visualization Manual.

4. Close the Visualizer screen when you are finished analyzing the results.

2.3.7. Adding Selective Catalytic Reduction to the Thermal Cycle Diagram

In this section, to further demonstrate ANSYS Chemkin-Pro’s capabilities, we will take the thermal-
cycle reactor network created in the previous sections and add to it a reactor that will perform selective
catalytic reduction (SCR). Note that in Pre-Processing (p. 30), we already included the surface chemistry
necessary to enable the SCR reactions in our Chemistry Set.

1. Close the Analyze Results panel.

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Using the Chemkin-Pro Interface

2. Open the Diagram View panel by double-clicking the Thermal_Cycle Diagram View in the project tree.

3. Click on the Outlet icon to select it, then right-click and select Delete Item from the context menu. The
icon will be deleted, which will allow you to add another reactor.

4. On the Diagram, click the last PSR in the series. This will highlight the icon in cyan.

5. Click on the PFR (plug-flow reactor) icon on the Models Palette. The icon should appear on the Diagram
with a connection drawn between the PSR that you had highlighted in the previous step.

6. Keeping the PFR icon selected, click on the Outlet icon from the Models Palette. The Outlet icon should
appear on the Diagram with a connection drawn from the PFR.

7. Use the Update button to verify the connection. Note that the PFR will not be solved simultaneously
with the other thermal-cycle components, but will instead be solved after the PSR system has been
computed, since the groups of PSRs compose a separate Cluster from the PFR (another Cluster within
itself ). The inter- and intra-cluster connections can be represented by different types of lines, the styles
of which can be selected by clicking on the Display Options button at the bottom of the Diagram window.

8. Rename the C2_PFR reactor, either on the Project Tree or on the Diagram View, to Catalytic_Converter.
Click the Update Project button to update both the Diagram and the Open Projects tree.

Figure 2.49: Open Projects Palette””Modified Thermal_Cycle Project Tree

9. To set the properties of the converter, double-click the Catalytic_Converter (C2) node on the Open
Projects tree. In the Reactor Physical Properties tab, select Solve Gas Energy Equation for the problem
type and set the length of the converter channel (Ending Axial Position) to be 25 cm. Also set the Cross-
sectional Area to be 2000.0 cm2 and the Internal Surface Area per Unit Length to be 5000.0 cm (Fig-
ure 2.50: Catalytic_Converter (C2_R1)-Reactor Physical Properties (p. 71)).

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 Create a New Multiple-reactor Cluster Project

Figure 2.50: Catalytic_Converter (C2_R1)-Reactor Physical Properties

10. Select the Species-specific Properties tab and set the initial surface species site fractions as shown in
Figure 2.51: Catalytic_Converter (C2_R1)-Species-specific Properties-Surface Site Fractions (p. 72). This
step is necessary to provide an initial guess of the surface state at the inlet to the converter when the
gas first enters.

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Using the Chemkin-Pro Interface

Figure 2.51: Catalytic_Converter (C2_R1)-Species-specific Properties-Surface Site Fractions

11. Select the Material-specific Properties tab and set the Surface Area Fraction for the two available
materials, so INERT=0.0 and 2WAYCATALYS=1.0. For this PFR reactor, we want all of the internal surface
area to have the catalytic-converter chemistry active, and none to be considered “inert”.

12. Double-click the Output Control node for Cluster2 on the Open Projects tree, and set the distance interval
for printing to 1.0 cm. This will result in 25 states being written to the diagnostic output file for this re-
actor.

13. Save the modified project (Ctrl-S).

Note:

Note that it is not necessary to specify inlet parameters for the Catalytic_Converter
(PFR) reactor, because they are determined entirely by the upstream Cluster.

14. Open the Run Calculations panel from the project tree. As shown in Figure 2.52: Clustered Run Calcula-
tions””Create Input File Buttons (p. 73), the panel is usually compact, but you can click the Display Details
button to display file-creation and run buttons for both clusters in the project. To create input files for
both clusters, click on the Create All Input Files button.

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 Create a New Multiple-reactor Cluster Project

Figure 2.52: Clustered Run Calculations””Create Input File Buttons

15. Click the Run Model button. As each cluster is solved, the associated View Results and Post-Processor
buttons will become active.

16. Save the project (Ctrl-S).

Note:

Simulation for a multiple-cluster project is achieved by running each cluster in succession.

The Cluster1 solution file is used to initialize the run for Cluster2. With the Run Model
button, ANSYS Chemkin-Pro will automatically run all the clusters in succession. Using the
Run Cluster button will launch the simulation for that specific cluster. For a downstream
cluster (e.g., Cluster2), using the Run Cluster button causes the user to be prompted for
the Cluster1 solution file.

2.3.8. Running the Visualizer

We can now look at the results from the Catalytic Converter portion of the Thermal Cycle model. The
Cluster1 results will not have changed from our previous discussion, as this cluster runs independently
of the downstream catalytic reactor.

To create a plot that shows NO emissions as a function of distance down the plug-flow channel,
complete the following steps:

1. Select PFR (C2) as the Solution to View on the Analyze Results panel, select Plot Results, and click the
Next Step button to launch the ANSYS Chemkin-Pro Visualizer and import the Cluster2 solution. As before,
leave the defaults for the data import and click OK when the Chemkin-Pro Visualizer Control Panel is
displayed.

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Using the Chemkin-Pro Interface

2. Keep all of the defaults but also select Mole_fraction_NO for the Y variable to produce the plot shown in
Figure 2.35: Thermal_Cycle Diagram””All Connections Renamed (p. 59).

Figure 2.53: X-Y Plot of NO vs. Distance in the Catalytic Converter

3. Close the Visualizer screen, when you are done examining the results.

2.4. Archiving and Unarchiving Projects

The projects created in ANSYS Chemkin-Pro consist of a number of related files in the project’s Working
Directory, which include links to your Chemistry Set definition and your Chemkin-Pro user-environment
settings. It is often necessary or desirable to share a project with another person or to move it from
one location to another on your hard disk. In addition, you may be asked by ANSYS Technical Support
to supply your project files to allow diagnosis of a problem. To facilitate easy transfer of all project-related
information, the Archive tool will collect the associated files and create a single, compressed (zipped)
archive that can be easily transferred by email, ftp, etc. The archive file created will have a .ckzip exten-
sion. When archiving a project, you have the option to include input files only or to also include simu-
lation output and solution files. In most cases, input files only are sufficient to transfer the needed in-
formation and inclusion of solution files may cause the archive to become to big for email. The recipient

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 Managing Preferences

of an archive file can use the Unarchive tool in Chemkin-Pro to extract the project information into a
new project Working Directory.

Tip:

Saving a Chemkin-Pro project automatically creates an archive that includes all the input
files. The archive is a self-contained file with the extension .ckzip. It can be used to
restore the project at a later time.

To archive a project, complete the following steps:

1. Select the Project > Archive... menu option.

2. At the Select Project File to Archive dialog, browse to and Select the project file (with .ckprj extension) cor-
responding to the project that you wish to archive.

3. At the Set Archive File Name dialog, enter a name for the archived project (with .ckzip extension), select a
location and click Save.

4. At the Select Archive Option dialog, choose from the dropdown list which set of files you want to include
in the archive. By default it will archive input files only. Click OK.

To restore a project from an archive file (.ckzip), complete the following steps:

1. Select the Project > Unarchive... menu option.

2. At the Select Archive File to Extract Contents dialog, browse to and Select the archive file (.ckzip) you wish
to open.

3. At the Select Your Working Directory dialog, browse to and Select a directory that will serve as the Working
Directory for new project. All files included in the archived project will be placed inside this directory.

Note:

If any files referenced in the project file are missing, the Archive tool will display an error
message. You can either continue to create an incomplete archive or cancel.

2.5. Managing Preferences

ANSYS Chemkin-Pro’s user preferences allow users to control certain settings in the behavior and oper-
ation of the Chemkin-Pro Interface. These include display options, default settings for units on variables
and parameters, and customization of file extensions for input and output files. There are three ways
to access the Preferences panel: using the Edit > Preferences menu option in the Menu bar, clicking
on the Preferences icon in the Icon bar, or typing Ctrl-M. The Preferences panel consists of four tabs
of settings, as described in the following sections.

2.5.1. General Settings

Figure 2.54: Preferences””General (p. 78) shows the General tab. This tab allows users to customize
the use of 3rd -party editing, web-browsing, and PDF-viewing programs, and also provides control

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Using the Chemkin-Pro Interface

over certain display properties in the User Interface. Table 2.11: General Preference Settings (p. 76)
lists the options shown in this panel and a brief description of each.

Table 2.11: General Preference Settings

Preference Description
My Chemkin Home Location of the user’s home directory. This location is
determined during ANSYS Chemkin-Pro installation and is not
editable.
My Copy of Sample Location of the user’s copy of the pre-installedANSYS
Projects Chemkin-Pro sample projects. If a new location is selected, the
samples will be automatically copied to that location.
My Copy of Training Location of the user’s copy of training projects, if they are
Projects available. When a user attends an ANSYS Chemkin-Pro training
class, they will receive a supplemental installer that adds a set
of training projects under a training directory in the
Chemkin-Pro install and creates a copy of this directory in the
user’s workspace. If a new location is selected, the training
material will be automatically copied to that location.
My Preferred Working Location of the user’s preferred browsing location.
Dir
File Editor File path to file editor used to view or edit files. Use the
pull-down menu or browse to the location of your preferred
browser. Use the Test button to verify the browser path.
PDF File Reader File path to the Adobe Acrobat Reader program, which is used
to view PDF (.pdf) files in the ANSYS Chemkin-Pro user
interface. Use the pull-down menu or browse to the location
of the Reader executable and Test to verify the location on
your system. If you need to obtain Adobe Acrobat Reader, it
is available for free from Adobe (http://www.adobe.com).
Excel File path to Microsoft Excel program, which can be used to
post-process results. Use the pull-down menu or browse to
the location of the Excel executable and Test to verify the
location on your system.
Message Mode Level of diagnostics reported in diagnostic files produced by
the User Interface. You can set the level to Normal, Verbose
or Debug with Normal generating the shortest messages.
Tooltips Initial Delay Controls how long the mouse focus is on a field in the User
(ms) Interface panel before a tool-tip (mouse-over) help is displayed.
Using a large number for the delay will prevent tool-tip help
from appearing.
Tooltips Dismiss Delay Controls how long a tool-tip (mouse-over) help is displayed.
(ms)
Auto-Populate (Only for multi-PSR / multi-zone networks.) Will auto-populate
Multi-PSR/Zone multi-PSR/multi-zone parameters for every applicable reactor
Parameters or zone panel.
Display Keyword in When checked, will display the ANSYS Chemkin-Pro keyword
Concept Tool Tip Text for a concept in the tool tip for the concept.

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 Managing Preferences

Preference Description
Display User Routine Controls whether or not user-routine options are displayed in
Options the Reactor and Inlet panels. Such options often require user
programming and rebuilding of ANSYS Chemkin-Pro program
components. By default, this is not checked. Details on user
programming requirements can be found in the Chemkin-Pro
Application Programming Interface Manual.
Show Progress Monitor When checked, the progress monitor will appear. See the
Chemkin-Pro Application Programming Interface Manual and
Chemkin-Pro Input Manual for details.
Enable Advanced When checked the following distribution types will become
Distribution Types available in the Probability Density Function list of an
Uncertainty Analysis dialog:

• Log Normal

• Exponential

• Beta

• Histogram

Please see Chemkin-Pro Theory Manual for details.

Display Reaction String When checked, the ANSYS Chemkin-Pro Post-Processor will
instead of Index display the reaction string instead of the reaction index in
reaction-specific variables such as rate-of-production.
Reopen Last Project on When checked, the project most recently closed is reopened.
Startup
Chemistry Set History Controls the number of recent chemistry-set file choices shown
Choices in the Chemistry Set pull-down menu in the project’s
Pre-Processing panel.
Profile History Choices Controls the number of recent profile file choices shown in
the Profile pull-down menu for a particular type of profile.
Project History Choices Controls the number of recent project file choices shown in
the top-level Project menu.
Working Dir History Controls the number of recent directory path choices shown
Choices in the Working Directory pull-down menu in a project’s Pre-
Processing panel.

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Using the Chemkin-Pro Interface

Figure 2.54: Preferences””General

2.5.2. Model Settings

Figure 2.55: Preferences””Models (p. 79) shows the Models tab. This tab allows users to customize
which Reactor Models are displayed in the Models Palette, and also allows users to provide their own
default names for the Reactor Models.

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 Managing Preferences

Figure 2.55: Preferences””Models

2.5.3. Unit Settings

Figure 2.56: Preferences””Units (p. 80) shows the Units tab. This tab allows users to customize the
default physical units used for each of the model input variables in the ANSYS Chemkin-Pro Interface,
as well as for the presentation of data in the Chemkin-Pro Visualizer. User defaults are initially set the
same as Chemkin-Pro default units, which are generally based on cgs (centimeters, grams, sec) with
a few exceptions. SI units refer to Système International d’Unit’s (meters, kilograms, seconds).

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Using the Chemkin-Pro Interface

Figure 2.56: Preferences””Units

Note:

The Units tab in the Preferences panel control default units displayed in the ANSYS Chemkin-
Pro Interface and Chemkin-Pro Visualizer. Users can override these defaults for any indi-
vidual input parameter using the pull-down menu provided for that parameter on the input
panel. In addition, units for post-processing can be overridden for a specific post-processing
session, using the Units tab available during data selection when a solution file is opened.

2.5.4. File Extensions

Figure 2.57: Preferences””File Extensions (p. 81) shows the File Extensions tab in the Preferences
panel. This tab allows users to customize the file extensions used as identifiers or filters during file
browsing. It also allows users to customize the file extensions used for file creation for output and
solution files. In most cases, we recommend retaining the default file-extension system. However
users with specific needs may find this added flexibility helpful.

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 Managing Preferences

Figure 2.57: Preferences””File Extensions

2.5.5. Diagram
Figure 2.58: Preferences””Diagram (p. 82) shows the Diagram tab in the Preferences panel. This tab
allows users to customize much of the drawing and display behavior in the Diagram View. It controls
the colors for connection lines and reactor highlights, and the size of arrowhead on connection lines.
Users can set preferences for labels on reactor icons and connections, and wrap-arounds of connections.
There is also a choice to “streamline” splitters and mixers, which causes them to appear as a small
dot adhered to the upstream reactor.

You can select whether flow-connected reactors are highlighted when a reactor is selected, which
can be helpful when dealing with a complicated reactor network. The default is to display reactors
providing flow into the selected reactors with a green halo and the reactors receiving flow from the
selected reactor with a yellow halo (see Figure 2.26: Selected reactor in diagram with highlighted
flow (p. 51)).

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Figure 2.58: Preferences””Diagram

Figure 2.59: Display Options - Diagram Preferences Tab (p. 83) shows the Diagram Preferences tab of
the Display Options panel after clicking the Display Options button on the Diagram window. This
tab allows you to specify preferences for both the current diagram and any new diagram displays.
(Other existing diagrams will not reflect these preferences unless they are either Updated or
closed/reopened.) In addition to the label display preferences described in Rename Reactors and In-
lets (p. 56), you can also control the color and arrowhead length for 4 different connection types
used within the diagram: Initialization, Flow Within a Cluster (inlet connections, recycle streams, flow
to reactor product icon), Flow Between Clusters, and Heat Exchange. By default, the connection display
settings for Flow Within a Cluster are shown. Use the Connection Type drop-list to select another
connection type to see the line color and arrowhead length values for that connection type.

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 Managing Preferences

Figure 2.59: Display Options - Diagram Preferences Tab

2.5.6. Mouse Context

Figure 2.60: Mouse Context Preferences tab (p. 84) shows the Mouse Context preference that controls
how the mouse operates in the Diagram panel. By default, the option to Use context sensitive mouse
cursor in enabled. This causes the left-click and drag operation to behave differently depending on
where the cursor is pointing within the square icon image.

As the figure shows, when the cursor is in the center of the icon, left-clicking will activate a move-
icon operation. But, when the cursor is closer to the edge, the behavior when left-clicking and dragging
will vary. The operation that is performed is defined by the dropdown list of operations for each of
the four edge areas of the icon. By default, those operations (starting at the top edge and going
clockwise) are as follows:

• Initialization (top edge) - create an initialization connection

• Gas Flow (right edge) - create a flow connection

• Heat Exchange (bottom edge) create a heat-exchange connection

• Move (left edge) - move the icon

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Figure 2.60: Mouse Context Preferences tab

You can select a different operation for each edge if you prefer. You can also control how wide/thick
the edges are using the Width of Edge Swath dropdown list.

When this mouse context preference is enabled, the Diagram panel's bottom buttons are as shown
in Figure 2.61: Diagram View buttons with Mouse Context toggled Off (p. 84). When this preference
is disabled, the mouse drag operations are controlled by radio buttons as shown in Figure 2.62: Diagram
View buttons with Mouse Context toggled On (p. 84).

Figure 2.61: Diagram View buttons with Mouse Context toggled Off

Figure 2.62: Diagram View buttons with Mouse Context toggled On

2.6. Managing Profiles

When setting up Reactor and Inlet properties, it is often desirable to specify a parameter that is not
constant, but that varies as a function of the independent variable in the problem (e.g., time or distance).
In many cases, users have the option to specify a piece-wise linear profile that defines the functional
variation of the parameter in terms of pairs of numbers. For example, a temperature profile may be

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 Managing Profiles

defined that consists of (distance, temperature) pairs defining the temperature variation along a channel.
The Profile tool facilitates creation, modification, and application of such profiles. The Profile tool can
be accessed through the Edit > Profiles menu option, the Profiles icon on the Icon bar, or the short-
cut keystroke Ctrl-R. In addition, profiles can be created or edited within the Reactor input panels, where
they will be applied to a specific parameter.

2.6.1. Create a New Profile

A new profile from the Edit > Profiles menu option can be created with the following steps:

1. At the Select Profile Action dialog, choose the Create New Profile option from the dropdown list and
click OK.

2. When prompted, choose a dependent variable from the dropdown list and then an appropriate inde-
pendent variable.

3. In the Profile panel (see Figure 2.63: Profile: New (p. 85)), enter the data for the particular profile you are
creating. This can be accomplished by entering one pair of values at a time using the Add button, or by
entering starting/ending values and the number of increments or increment values using the Populate
buttons. The profile shown below was created by entering a starting/ending time of 0.0/10.0, a start-
ing/ending temperature of 300/2000 K, and using 15 points in both cases. The label and units options
will differ depending on the independent and dependent variables chosen.

Figure 2.63: Profile: New

Figure 2.64: Sample Temperature vs. Time Profile (p. 86) graphically shows the temperature vs.
time profile that is generated by these profile commands.

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Using the Chemkin-Pro Interface

Figure 2.64: Sample Temperature vs. Time Profile

4. After you have completed the data entry, Save the profile. You will be prompted for a location to store
the profile (.ckprf ) file. Close the Profile panel. The file can later be selected from a Reactor panel profile-
browser, for assignment to a parameter when the independent and dependent variables are appropriate.

Note:

When accessed from the Reactor panels, the panel context will determine the appropriate
independent and dependent variable for the Profile creation tool and will also be used to
filter existing profiles for selection.

2.6.2. Edit an Existing Profile

An existing profile can be modified by selecting the Edit Existing Profile option when the Profile
tool is first launched.

2.6.3. Import Data to a Profile

The Profile tool allows users to import data that defines the profile from a comma-delimited text (.csv)
file. In this way, users who wish to construct more complex functional forms can do so using
spreadsheet or other 3rd-party programs to generate the piecewise linear pairs required by ANSYS
Chemkin-Pro. The Import button is located at the bottom of the Profile editor panel, as shown in
Figure 2.63: Profile: New (p. 85). It can be used to supplement an existing profile or populate a new
profile. An example of the default format required for a data file to be input is shown in Figure 2.65: Pro-
file Tool Data Input Format (p. 87). This file shows four points for distance vs. temperature, where

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 File Extensions Used By Chemkin-Pro

the temperature (second column) is in Kelvin and the distance (first column) is in cm. The units are
specified in the Profile panel. There should be no header information in the imported file. The default
format's field separator is a comma and the numeric radix (decimal point) character is a period. The
character specified for each purpose can be changed at the time of file selection. Leading and trailing
blanks and any embedded blanks in a field are all removed before numeric conversion is attempted.
For this reason, be careful if the blank character is the specified field separator.

Figure 2.65: Profile Tool Data Input Format

0.0, 300
0.5, 600
1.0, 1000
10.0, 2000

2.6.4. Export Data from a Profile

The Profile tool also allows export of profile data assembled there into a comma-delimited text (.csv)
file. This may be useful in transferring data for further manipulation in 3rd-party programs. The Export
button is located at the bottom of the Profile editor panel, as shown in Figure 2.63: Profile: New (p. 85).

2.7. File Extensions Used By Chemkin-Pro

The User Interface requires several different types of files for storing and accessing data for a particular
project. Table 2.12: Common File Types and Extensions (p. 87) summarizes the main categories of files
currently employed, their corresponding file extensions, and a brief description of the type of data
stored. Table 2.13: File Extensions and Description for .ck* Files (p. 88) describes the files with .ck* file
extensions.

Table 2.12: Common File Types and Extensions

File Extension Description

Type
Input .inp Keyword-based text file that is used to communicate reactor
settings to the Reactor Model program.
Output .out Diagnostic text output file containing formatted solution data
and diagnostics information regarding the calculation for a
Reactor Model simulation.
Data .dat A text file contains chemistry data that is usually considered
“static” or problem independent, such as thermodynamic and
transport property data.
Solution .zip XML-formatted Solution file that has been “zipped” or
compressed, containing complete solution data for a Reactor
Model run. This file is opened by the ANSYS Chemkin-Pro

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Using the Chemkin-Pro Interface

File Extension Description

Type
Post-Processor and the GetSolution Utility to post-process
solution data.

Table 2.13: File Extensions and Description for .ck* Files

File Description
extension
.ckcdat Transfer ERN (Equivalent Reaction Network) solution data from ERN back to
ANSYS Energico for display.
.ckcgns ANSYS Energico project file containing original .cgns data plus additional data
for restoring your Energico inputs (zones, cgns setup, …)
.ckc Transfer parameter study data from ERN back to ANSYS Energico for display.
.ckcsv ANSYS Chemkin-Pro solution data in CSV format, extracted from solution file(s)
(XMLdata.zip) in a form readable by the Graphical Post-processor.
.ckern Contain reactor and stream properties, generated by ANSYS Energico to create
an ERN in ANSYS Chemkin-Pro.
.ckgzip Archive of ANSYS Energico project including .cgns, boundary file, chemistry
mechanism files.
.cklmnt Contain element and species information of the mechanism, generated by
pre-processor and used by Reaction Path Analyzer.
.ckmrt Reaction Workbench mechanism reduction project file.
.ckplot Graphical Post-processor plot definition data used with the Save/Restore Plots
function.
.ckprf Profile value pairs and independent/dependent variable definitions. A Profile
can be used in multiple Projects.
.ckprj Information that defines the ANSYS Chemkin-Pro project, including working
directory, diagram connectivity and reactor-model parameters, as well as
pointers to the chemistry set and any profile files employed.
.cks Definition of the chemistry set, which consists of file paths to chemistry
mechanism input files needed during Preprocessing. A Chemistry Set can be
used in multiple Projects.
.ckses ANSYS Energico session file containing the commands executed during an
Energico session, but not including the .cgns data. This is a small file that can
be used with a .cgns file (and boundary file and ANSYS Chemkin-Pro
mechanism) to replay an Energico session.
.cktab Graphical Post-processor reaction translation file (for example, from Rxn#1 to
CH3 + H = CH4) -- generated by mechanism Pre-processor but not in use.
.ckview ANSYS Energico View template used to define a set of plots or table view
created with ERN results.
.ckzip Compressed collection of files related to an ANSYS Chemkin-Pro project and
archived in one file. This is valuable when you want to exchange projects.
.ckzone ANSYS Energico algorithm/template file to create the zones that can be
converted to an ERN.

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 Utilities

2.8. Copying and Pasting Project Components

When building more complex reactor networks, it is possible to use copy and paste operations to
transfer properties of one component to another component of the same type. Copy and Paste operations
are generally accessed by right-clicking on the source and destination objects in the Open Projects tree,
and using the Copy and Paste menu items that appear.

2.9. Mapping Reactor Models to Application Programs

The ANSYS Chemkin-Pro Interface supplies the user with problem-oriented Reactor Model options,
which form the basis of single-reactor simulations or more complex reactor-network simulations. When
a Reactor Model is Run from the User Interface, an Application program (.exe) is launched in a batch
process that is separate from the User Interface. The same Application program may be responsible for
running several different Reactor Models.

2.10. Utilities
There are several Utilities that are accessed from the Utility menu on the menu bar that provide added
functionality for a variety of applications. This menu includes utilities to pre-process and post-process
data associated with ANSYS Chemkin-Pro simulations. This section briefly describes the mechanics of
using the remaining Utility menu items.

2.10.1. Chemistry Set Pre-processor

This utility allows users to create, edit, and verify a Chemistry Set outside of any specific project. The
functionality is equivalent to the Pre-processor panel available in a project tree.

2.10.2. Upgrade Solution File

In most cases, you can easily create new solution files based on a simulation in an older version of
ANSYS Chemkin-Pro, by upgrading your Chemkin-Pro project (version Chemkin-Pro 4.0 or later) or
by using the Input-file Import option in the File menu (all versions prior to 4.0) and then re-running
the problem in Chemkin-Pro. However, there may be cases when you would like to also compare
results using a previously saved solution from a pre-4.0 version of Chemkin-Pro. The Upgrade Solution
File utility allows such older solutions to be upgraded for this purpose.

Any solution files (e.g., XMLdata.zip) created from an earlier version of ANSYS Chemkin-Pro will need
to be upgraded before they can be post-processed with the Chemkin-Pro Post-Processor. In particular,
the Upgrade Solution File utility will replace the block of chemistry data from the old solution with
a Chemkin-Pro-compatible chemistry block, to allow any derived calculations that may take place in
the Post-Processor to proceed. For this reason, you will need to first identify or create a Chemistry
Set using the chemistry input files that were used to create the old solution, before upgrading. When
the Upgrade Solution File utility is launched, the panel will request this Chemistry Set file path.

2.10.3. Export Solution to a Text File

Command-line programs, called GetSolution.exe and CKSolnTranspose.exe are provided to allow
users to export the data generated by a simulation run from a zipped XML Solution File (.zip) into
comma-delimited (.csv) text files. These utilities are useful if you wish to process the data using third-
party software (such as Microsoft® Excel®), or if you wish to re-import the data into the ANSYS Chemkin-

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Using the Chemkin-Pro Interface

Pro Visualizer after filtering or manipulating the data. The GetSolution.exe and CKSolnTranspose.exe
programs may be run from a command-line or batch script, as described in Chemkin-Pro Visualization
Manual of the Chemkin-Pro Visualization Manual, or from the User Interface using the Utility > Run
Export Solution Utility... menu item.

When you use the Run Export Solution Utility... option, the GetSolution.exe program creates an
overall export file (CKSoln.ckcsv), which contains one or more blocks of data that are row-oriented
(each data vector is a row). The CKSolnTranpose.exe program then creates one or more files named
CKSoln_*.csv, which contain column-oriented plot sets suitable for importing into the ANSYS Chemkin-
Pro Post-Processor or other plotting tools. The number of files created will depend on the size and
structure of the data set. This section describes the steps needed to export data through the User
Interface using these tools.

Note:

Contour sets are not amenable to a rectangular format and are not transposed. Therefore,
no corresponding transpose files are created.

The procedure for exporting data from the User Interface is illustrated in the following steps:

1. Select the Utility > Run Export Solution Utility... menu option, which will open the panel shown in
Figure 2.66: Utilities””Export Solution Data into CSV (p. 90).

Figure 2.66: Utilities””Export Solution Data into CSV

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 Utilities

2. Use the browse button or pull-down menu to select a Working Directory.

3. Use the browse button to browse to and select the Solution File (e.g., XMLdata.zip) file to export.

4. Select the Basic or Control List radio button for export mode. In Basic mode, check-boxes in the panel
can be used to filter which data is exported. In Control List mode, a Control File must be created and
modified, which allows more precise control of which data will be exported.

5. If in Basic mode, select which data you would like to include or exclude and whether or not you wish to
have species fractions exported as mass fractions, as described in Table 2.14: GetSolution.exe Basic Op-
tions (p. 91). Skip to step 8.

Table 2.14: GetSolution.exe Basic Options

Option Description
No Sensitivity Sensitivity data will be excluded from the export
operation.
No Rate of Production Species rate-of-production data will be excluded.
Use Mass Fractions Species fractions will be exported as mass fractions
instead of mole fractions.
Show All-Zero Data Sets Forces export of solution arrays that are all zeros, which
are excluded by default.

6. If in Control List mode, click on the Create Control File button to create an initial control file that contains
a list of all the available data from the selected solution file. This will create a file called CKSolnList.txt in
the Working Directory and activate the options related to this file.

7. Use the pencil icon next to the Control List File text box to edit the control-list file. Comment-out or
change the flags for variables that you do not want to export (see Post-Processing Alternatives in the
Chemkin-Pro Visualization Manual). Comments contained within the initial file also describe other data-
filtering options and syntax.

8. Click the Run Export Solution button.

9. Use the View Results buttons to examine the output files.

Note:

The Abbreviation File referred to in the panel shown in Figure 2.66: Utilities””Export
Solution Data into CSV (p. 90) contains a list of “short” variable names and their longer
descriptions. The short variable names are used to provide headers for the exported data
rows. The default file is located in the System Data directory. Users may copy and modify
this file for customization of the header information.

2.10.4. FITDAT Utility for Fitting Polynomials to Thermodynamic Data

The FITDAT utility is used to convert a variety of thermodynamic data formats into the polynomial
fitting coefficients required for ANSYS Chemkin-Pro thermodynamic data input. The mechanics and
functionality of the FITDAT utility are described in detail in Using the FITDAT Utility of the Chemkin-
Pro Input Manual.

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Chapter 3: Acquiring Chemical Data
All ANSYS Chemkin-Pro projects require data in the form of chemistry sets. The mechanics of including
chemical information in the input files, including a description of data formats, is covered in the Chemkin-
Pro Input Manual. The Chemkin-Pro Theory Manual describes the formulation of the various forms of
the chemical rate expressions. This chapter discusses the kinds of chemical information that make up
a chemistry set, and how to go about acquiring such data.

A chemistry set consists of several input files, each containing a different type of chemical data. The
collection of chemical data in a given chemistry set is often called a reaction mechanism. The major
components of a chemistry set are:

• a file containing thermochemical data for the chemical species of interest,

• a file containing a description of the reactions occurring in the gas phase,

• a file containing a description of the reactions occurring at the gas-surface interface or on the surface, and

• a file containing gas-phase transport data.

A set of gas-phase and/or surface reactions are generally developed using specific thermochemical data.
Thus, the gas-phase kinetics, surface kinetics, and thermodynamic data are most reliable when used
together as a set in reacting-flow simulations. Once a chemistry set is defined in ANSYS Chemkin-Pro,
it can be saved and referenced easily in future simulations.

Different Reactor Models require different combinations of chemistry set components to be supplied.
In Table 3.1: Chemistry Set Components Required for Various Reactor Models (p. 93), R means the
component is required, O means the component is optional and X means the component is not used.
As part of the software installation, ANSYS provides some chemical data, particularly thermochemical
and transport-property data, which provides a starting point for assembling new chemistry sets. This
information is discussed in more detail in the following sections.

Table 3.1: Chemistry Set Components Required for Various Reactor Models

Thermo Gas-phase Surface Transport

Data Chemistry Chemistry Data
Icon Reactor Model therm.dat chem.inp surf.inp tran.dat
Equilibrium R R O X

Mechanism R R O O
Analyzer
Multi-zone R R X X
HCCI Engine
SI Engine Zon- R R X X
al Simulator

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Acquiring Chemical Data

Thermo Gas-phase Surface Transport

Data Chemistry Chemistry Data
Icon Reactor Model therm.dat chem.inp surf.inp tran.dat
IC HCCI Engine R R X X

IC HCCI Engine R R X X

Closed Homo- R R O X
geneous
Closed PaSR R R X X

Closed Plasma R R O X

Ignition Pro- R R O X
gress Variable
Library
PSR R R O X

Plasma PSR R R O X

PaSR R R X X

PFR R R O X

Plasma PFR R R O X

Planar Shear R R O R
Flow
Cylindrical R R O R
Shear Flow
Honeycomb R R R X
Monolith
Pre-Mixed R R X R
Burner
Pre-Mixed R R X R
Stagnation
Flame
Flame Speed R R X R

Flame Speed R R X R
Table Generat-
or

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 Mechanisms Included With the Chemkin-Pro Installation

Thermo Gas-phase Surface Transport

Data Chemistry Chemistry Data
Icon Reactor Model therm.dat chem.inp surf.inp tran.dat
Opposed-flow R R X R
Flame
Extinction R R R R
Flame Simulat-
or
Diffusion R R X X
Flamelet Gen-
erator
Stagnation R R R R
Flow
Rotating Disk R R R R

Incident Shock R R X X

Reflected R R X X
Shock
LPCVD X X X X
Thermal Ana-
lyzer
LPCVD Fur- X X X X
nace

3.1. Mechanisms Included With the Chemkin-Pro Installation

3.1.1. C2_NOx Mechanism

The C2_NOx mechanism was developed at ANSYS. This reaction mechanism, consisting of gas-phase
chemistry, thermodynamic, and transport data files, is provided in the system data folder. It describes
the oxidation of hydrogen, methane, and ethane over a broad range of temperature and pressure
and includes NOx chemistry.

The mechanism is based on a published mechanism for oxidation of model-fuel components [3] (p. 117).
Many reactions in the base mechanism have been updated based on most recent kinetic studies.
Reaction sub-mechanisms have been updated based on recent studies on hydrogen [4] (p. 117) and
methane [5] (p. 117) oxidation. The chemically activated reaction of ethyl radical with molecular oxygen
has also been updated based on Naik and Dean [6] (p. 117). The base high-temperature NOx chemistry
is from the GRI-mech 3.0 mechanism (see GRImech 3.0 (p. 96)). Recently, researchers have identified
the mutual sensitization effect of NOx on hydrocarbon oxidation at lower temperatures. The current
mechanism includes the most recent pressure-dependent NOx -hydrocarbon reactions from Rasmussen
[7] (p. 117). Reactions pertaining to NOx chemistry in the intermediate temperature region has also
been updated based on the review of Dagaut, Glarborg et al. [8] (p. 117).

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Acquiring Chemical Data

The final pressure-dependent mechanism contains 99 chemical species and 693 elementary reactions
that describe hydrocarbon oxidation chemistry as well as NOx chemistry over broad range of temper-
atures and pressures. Most of the reactions are reversible and many of the reactions have explicit
descriptions of their pressure-dependencies, using the TROE and PLOG formulation and including
enhanced collision efficiencies for particular species.

3.1.2. GRImech 3.0

GRImech version 3.0 is a relatively well-tested reaction mechanism that was developed under the
auspices of the Gas Research Institute. This reaction mechanism, consisting of gas-phase chemistry,
thermodynamic, and transport data files, is provided as one of the default chemistry sets in ANSYS
Chemkin-Pro in the system data folder. A detailed description of the development and extensive
validation of this mechanism is available [9] (p. 117).

The gas-phase kinetics input file contains 5 elements, C, H, O, N and Ar, 53 chemical species, and 325
reactions. The reaction mechanism describes the combustion of methane and smaller species such
as hydrogen, as well as the formation of nitrogen oxide pollutants. Most of the reactions are reversible;
only a small number of irreversible reactions are included. Many of the reactions have explicit descrip-
tions of their pressure-dependencies, using the Troe formulation and including enhanced collision
efficiencies for particular species.

3.2. Finding Chemical Reaction Mechanisms

If the system of interest has been modeled by previous workers in the field, it may be possible to find
a complete set of files that constitute a chemistry set, or published literature that provides a reaction
mechanism. This is fairly common for combustion systems, but much less so for materials processing
or industrial chemical systems.

One example of an established reaction mechanism is for methane combustion and was developed
under funding from the Gas Research Institute. “ GRI-mech” is currently at version 3.0. This reaction
mechanism, which consists of set of gas-phase chemistry, thermodynamic and transport data files, is
provided as one of the default chemistry sets in ANSYS Chemkin-Pro. A detailed description of the de-
velopment and extensive validation of this mechanism is available [9] (p. 117).

Lawrence Livermore National Laboratory has posted combustion mechanisms [10] (p. 117). This site in-
cludes thermodynamic data, transport data, and reaction sets for flame simulations with hydrogen and
hydrocarbon fuels from methane up to iso-octane.

Other web sites on the Data Links page that provide combustion mechanisms include the E.N.S.I.C.
Department de Chimie Physique des Reactions in Nancy, France, the University of Chalmers, the University
of Leeds in the UK, Eötvös University (ELTE) in Hungary, the University of Southern California, and the
University of California-San Diego.

A much larger number of reaction mechanisms have been published in the literature than have been
posted on the web. A good search of the literature should yield reaction mechanisms for many reacting
flow systems. A request to the authors will often result in electronic files containing the mechanism,
either as an ANSYS Chemkin-Pro file or a closely related format. This can eliminate the error-prone task
of typing in all the reactions and rates from a hard-copy publication.

Finally, ANSYS staff have worked on mechanism or chemistry-set development for a number of materials-
processing systems. Chemistry-set files for such mechanisms that have been published are available

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 Developing Chemical Reaction Mechanisms

upon request. For other cases, customers can access ANSYS’s contract consulting services to aid in
chemistry development.

The sample problems and tutorials included with the ANSYS Chemkin-Pro software include chemistry
sets for relatively simple systems. These chemical data are provided for the purpose of illustration and
training, and should be used with caution for any other program. Although they are generally derived
from solid technical work, they may represent early work that is now obsolete, or they may be small
parts of more complete reaction mechanisms or mechanisms with extremely limited applicability.

Note:

In general, the chemistry sets provided in the samples section should not be used for research
or development work without careful comparison with the current scientific literature.

3.3. Developing Chemical Reaction Mechanisms

In many cases, an established reaction mechanism will not be available for the chemical system of interest,
and the user will have to construct their own chemistry set. Developing a good reaction mechanism
can constitute a substantial part of a research or development project. As shown in Figure 3.1: Developing
a reaction mechanism is an iterative process (p. 98), developing a good reaction mechanism is an iter-
ative process, with comparisons to experimental data being a critical step of the process. After the first
set of chemical data comprising a reaction mechanism is assembled, the results of a simple simulation
need to be compared to well controlled experimental data. Agreement may not be good at first, indic-
ating that reactions may need to be added, and/or reaction rates may need to be adjusted (especially
those that were estimated, or that had large discrepancies in literature values) to give better fits to the
experimental measurements.

This section discusses how one might approach the development of a chemical reaction mechanism.
The discussion is divided into sections that match the input files that make up a chemistry set. The files
used in the ANSYS Chemkin-Pro software for describing gas phase and surface chemical kinetics have
parallel structures. In practice, however, the information that they contain is obtained using very different
approaches. This is a consequence of the fact that a great deal more experimental and theoretical data
are available for gas-phase chemical reactions than for surface reactions.

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Acquiring Chemical Data

Figure 3.1: Developing a reaction mechanism is an iterative process

3.3.1. Thermochemical Data

Thermochemical data in the required format must be provided for all chemical species included in a
reaction mechanism. These entries have three purposes.

1. A name of a chemical species is associated with an elemental composition and energetic content.

2. The thermochemical data are needed to calculate reaction rates for reverse reactions, in the case of re-
versible reactions.

3. The thermochemical properties for individual species are used to calculate heats of reaction, which must
be considered if solving the energy equation in a simulation.

Thermochemical data can be provided either in the chemical kinetics input files (chem.inp or surf.inp),
or in a more general thermodynamics data file, such as the therm.dat file provided in the data directory
of the installed software. If thermodynamic data for a given chemical species is provided in both
places, the data in the chemistry input file will override that in the general thermodynamic data file.

Every installation of an ANSYS Chemkin-Pro application includes standard thermodynamic data files
as starting points for simulations. These include:

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 Developing Chemical Reaction Mechanisms

1. the “standard” file, therm.dat,

2. a version of the standard file with mixed-case element names rather than all-upper-case element names,

3. a file janaf_therm.dat, and

4. the thermodynamic data file that is part of the GRImech 3.0 reaction mechanism for methane combustion.

The “standard” file, therm.dat, represents a historical collection of data accumulated by Sandia National
Laboratories over the period from 1980 to 1995. The data fits in this collection of 1000+ species are
based on a variety of sources, including JANAF Tables [11] (p. 117), NASA, and computational chemistry
calculations performed at Sandia and elsewhere. Some species have duplicate entries with different
names, reflecting alternate sets of thermochemical parameters. Except for a few labeling corrections,
this file has deliberately not been updated to maintain backwards compatibility and avoid sudden
alterations in users' results. Beginning with ANSYS Chemkin-Pro 4, the therm.dat file now includes
comments giving the CAS number (when available) for the chemical species. It also lists the standard
heat of formation and entropy represented by the fits, as well as information on the source of the
data.

The janaf_therm.dat file provides fits to thermodynamic data from the JANAF tables [11] (p. 117) for
890 gas-phase species. These are primarily small inorganic molecules, and ~640 are species that were
not previously included in therm.dat. This file also includes comments giving the CAS number (when
available) for the chemical species, as well as the standard heat of formation and entropy represented
by the fits.

If a chemical species of interest is not included in one of the provided data files, further searching
will be necessary. If the species of interest is included in a posted reaction mechanism on a web site,
that data may be extracted from the original file and added to the user’s thermodata file of interest
and used in other simulations. This approach is also likely to provide useful information on reaction
kinetics of interest, but should be done with care. It is important to ensure that the chemical species
in a reaction mechanism actually corresponds to the correct species identity intended. This can
sometimes be difficult to determine in cases of larger molecules that have many possible isomers.

Beyond these ANSYS Chemkin-Pro system files, there are a number of standard resources for thermo-
chemical data. The Chemical Mechanism Data page lists some of the prominent online resources.
One very useful source of thermochemical data is the web page of Professor Alexander Burcat of
Technion Israeli Institute of Technology. He has posted his database of thermodynamic properties on
an ftp site [12] (p. 117). The data has been collected from many sources and is critically reviewed and
frequently updated by Professor Burcat. The THERM.DAT file is in ready-to-use Chemkin-Pro format
and contains the same data as in the BURCAT.THR file on this site. The BURCAT.THR file contain useful
comments and descriptive text about each species, but that file would require some user manipulation
(commenting out text lines) in order to use directly in Chemkin-Pro programs.

Another very useful online resource for thermodynamic data is the NIST Webbook [13] (p. 117). This
site provides thermochemical data in either SI or calorie-based units, so the units should be carefully
noted and appropriately converted when data is downloaded and used. In addition to reviewing
values for the enthalpy of formation and entropy at 298 K, the Webbook often provides heat capacity
data, but using a different polynomial fitting equation, the Shomate equation. The FITDAT utility, de-
scribed in Using the FITDAT Utility of the Chemkin-Pro Input Manual, allows the conversion of such
data into ANSYS Chemkin-Pro format. The NASA Properties From Coefficients (PFC) program [12] (p. 117)
is also a source of thermochemical data. Details of how to obtain thermochemical data from that site
and convert them using the FITDAT utility are given in Using the FITDAT Utility of the Chemkin-Pro
Input Manual.

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Acquiring Chemical Data

Useful printed compilations of thermochemical data for gas-phase and condensed species include
the JANAF tables [11] (p. 117), books by Barin, et al. [15] (p. 117) and the CATCH [16] (p. 117) tables. In
the original scientific literature, thermochemical data tend to be scattered across many decades of
publications, and there is not always good agreement between various works. However, searching
the scientific literature can lead to thermochemical data that are not in the standard compilations.

If the desired thermochemical data are not available in the literature for a species of interest, such
data can be calculated or estimated using standard techniques. For smaller molecules, quantum
chemistry calculations are a viable, though computationally intensive, approach to obtaining thermo-
chemical data. The therm.dat file includes data for many species from such calculations, some of
which are published in a series of papers from Sandia National Laboratories [17] (p. 117). Thermochem-
ical data from quantum chemistry calculations are also presented in a web site at the Combustion
Research Facility at Sandia National Laboratories, [18] (p. 118) and a web site at NASA's Ames Research
Center [19] (p. 118).

For other molecules, especially larger molecules composed of light elements, group additivity methods,
as described by Benson [20] (p. 118), offer a computationally faster way of estimating thermochemical
data. Group additivity methods are a systematic way of extrapolating properties of known species to
chemically related species that have not been studied experimentally. For less-well studied chemical
systems, the user can often use simple analogies with known species to estimate thermochemical
parameters, but such values should be expected to have substantial uncertainties.

For any calculated or estimated thermochemistry, the FITDAT utility described in the next chapter can
be used to produce the polynomial fits in the format required by the ANSYS Chemkin-Pro software.

Thermochemical data for surface species are generally not found in standard references. As a result,
thermochemical data for such species often are not included in the thermochemical database files
(e.g., therm.dat), but rather are included in the Surface Kinetics input file. In this way they are considered
to be specific to that mechanism. Despite the dearth of thermochemical data, however, thermody-
namic-data entries are required for any surface species, as the entries include information about
species elemental composition in addition to their thermodynamic properties.

Users are generally required to generate their own thermochemistry for surface species. This can be
done using statistical mechanics or group-additivity methods. In some cases, thermo data for surface
species are available from a previously-developed reaction mechanism. However, the possibility of
inconsistent reference states being used by different workers requires that extreme care be used in
combining data from different mechanisms. There are also situations in which the surface reactions
can be described using only irreversible reactions, and dummy data used for thermochemical para-
meters. This can be done in cases where the simulation of interest does not involve solving the energy
equation, or surface reactions are expected to have only minimal effects on the temperature.

3.3.1.1. FITDAT Utility

The FITDAT utility, for polynomial fitting coefficients required as input for each species defined in
a Gas-Phase Kinetics or Surface Kinetics input file, is described in the Chemkin-Pro Input Manual.

3.3.2. Gas-Phase Chemistry

The gas-phase kinetics input file, lists the chemical reactions and rate parameters for the system of
interest. Gas-phase chemistry can often be described in terms of a series of elementary chemical re-
action steps, because there is often a large body of scientific literature and methods to provide the
needed data.

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 Developing Chemical Reaction Mechanisms

For some systems, particularly in the combustion field, it is often possible to assemble a reaction
mechanism from parts of previously developed mechanisms. In such an assembly process, it is import-
ant to pay attention to differences in naming conventions used by various researchers and make sure
a given species actually is the desired species. Matching thermochemical properties is important in
determining species identification, as well as matching up reaction types with comparable rates. The
ANSYS Chemkin-Pro Mechanism Analyzer can be very useful in this process. A caution is that the re-
action set included for a given chemical species in established reaction mechanism A may not be
sufficient for simulations for purpose B. For example, if mechanism A includes a species as a minor
product, it may not have the full complement of reactions necessary to correctly treat that species
as a major fuel component in a different set of simulations. So the range of reaction types that are
included for a given species should be checked while assembling a reaction mechanism from parts
of other mechanisms.

In addition to published reaction mechanisms, there are a number of standard sources of chemical
kinetics data for individual reactions. The Chemical Mechanism Data page includes a link to one of
the best-known online resources: the NIST kinetics database [21] (p. 118). This is an evaluated compil-
ation of chemical kinetics data, and replaces earlier hard-copy compilations such as that by Kondratiev
[22] (p. 118). A search of the scientific literature may also lead to kinetic data that are not in the
standard compilations.

If the desired kinetic data are not available in the literature for a species of interest, such data can
often be calculated or estimated using standard techniques. For smaller molecules, quantum chemistry
calculations are a viable, though computationally intensive, approach to obtaining kinetic data.
Finding a transition state, needed to obtain activation energies, is generally more time-consuming
than characterizing a stable species. Thus, calculations of kinetic parameters should be performed
with more caution and care than calculations of thermochemical data. Computational results for the
energetics of saddle points are often less certain than for minima in the potential-energy surface,
such that kinetic parameters may need to be considered as having larger error bars than the corres-
ponding species thermochemistry.

Benson's group additivity methods [20] (p. 118) offer a good way of estimating kinetic parameters as
well as thermochemical data, especially for molecules composed of light elements. Simple analogies
with related species also provide a method for estimating kinetic parameters, but such values should
be expected to have substantial uncertainties.

Plasma simulations introduce additional complexities to the gas-phase chemistry in the form of
electron-induced reactions, multiple electronically or vibrationally excited states, and the presence
of charged species. The specialized subject of developing reaction mechanisms for plasma simulations
has been summarized by Meeks and Ho [[23] (p. 118), [24] (p. 118)].

3.3.3. Surface Chemistry

The surface kinetics input file lists the chemical reactions and rate parameters for the gas-surface and
surface reactions occurring in the system of interest. There are a limited number of published reaction
mechanisms involving surface chemistry, primarily in the fields of materials-processing and catalysis.

The ANSYS Chemkin-Pro software allows surface reactions to be described at levels of complexity
ranging from a single global reaction to detailed elementary reactions involving hundreds of steps.
The use of lumped reactions is much more common in surface chemistry mechanisms than in gas-
phase chemistry mechanisms. This reflects the much-smaller amount of fundamental kinetic data
available for constructing reaction mechanisms. There is also less consensus in the community on
how to describe surface species and reactions; a number of different naming conventions are in use.
Surface reactions are generally not included in standard compilations of kinetic data.

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Fundamental surface science studies, especially those done in ultra-high vacuum (UHV), can provide
information on elementary reaction steps on surfaces such as adsorption or desorption rates. Although
they generally do not include lists of reactions with rate constants, such studies provide valuable
guidance in terms what constitutes a reasonable reaction rate, whether reactions show evidence of
notable coverage dependencies, etc. The use of pairs of irreversible reactions can be advantageous
when describing surface chemistry where experimental measurements may address the reaction in
either direction. In contrast with surface reaction mechanisms involving detailed reactions, where
some rates may be based on independent rate studies, reaction mechanisms composed of global
reactions are derived primarily by fitting to experimental data.

The short supply of fundamental surface kinetics rate data means that those sections of reaction
mechanisms include a relatively high percentage of estimated or fitted reaction rates. The sticking
coefficient formulation in the ANSYS Chemkin-Pro software facilitates estimating rates for gas-surface
reactions.

For example, highly reactive “radical” species would be expected to have relatively high sticking
coefficients (~0.001”“1), while chemical species that are stable enough to ship in bottles would be
expected to be much less reactive, with sticking coefficients in the 1 x 10-9 ”“ 1 x 10-6 range.

Plasma simulations introduce additional complexities to the surface chemistry in the form of ion-assisted
reactions and surface neutralization reactions. The subject of developing reaction mechanisms for
plasma-surface interactions is included in the summary on plasma chemistry by Meeks and Ho
[23] (p. 118).

3.3.4. Transport Data

The ANSYS Chemkin-Pro software includes the file tran.dat in the System Data directory of the
standard installation. This data file contains transport data for over 200 species. This compilation is
something of a historical record and should be considered a starting point only and used with some
caution. Some of the numbers in the standard tran.dat file were determined by computing “best fits”
to experimental measurements of a macroscopic transport property (for example, viscosity), while in
other cases the Lennard-Jones parameters were estimated.

Users will often need additional transport data for their particular simulations. User data can be
provided in a supplemental TRANSPORT...END data block in their gas-phase mechanism file. When
adding a new species to this block of data, the species name needs to exactly match that in the cor-
responding thermochemical data and in the chemical-kinetic mechanism SPECIES...END block,
and should have the same format as the standard tran.dat file. More information about transport data
is available in the Chemkin-Pro Input Manual.

Previous modeling work is often a good source of transport parameters; they are often provided
along with thermochemical and kinetic data in established reaction mechanisms. Some data on
Lennard-Jones parameters can be found in standard references such as Hirschfelder, Curtiss and Bird
[25] (p. 118), or chemistry and chemical engineering handbooks. In some cases, however, transport
parameters will have to be estimated. Svehla [26] (p. 118) outlines methods for estimating the needed
force constants based on physical properties such as molar volumes or boiling points, as well as em-
pirical and combining rules for extrapolating amongst related molecules.

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Chapter 4: Using the Command Line
If preferred, ANSYS Chemkin-Pro can be run from a command line (in a command prompt or a Linux
shell, for example), rather than using the Chemkin-Pro Interface. This capability is also important when
executing Chemkin-Pro programs as part of a batch processing script or within optimization programs,
for example. Also, if you are writing your own programs or your own post-processing routines, you will
need to be familiar with running Chemkin-Pro from a command line. This section describes the steps
for running a sample problem, the makefiles and build scripts that are available in the Chemkin-Pro
distribution.

Note:

To use any of the makefiles or scripts that are included in the ANSYS Chemkin-Pro installation,
you must have access to a make utility on your computer (make for Linux and nmake for
PCs). For PCs the nmake utility is ordinarily installed with Intel Fortran or C++/C computer
programs.

Note:

Windows: To open a command prompt in Windows, go to Start, select Windows System,

and then Command Prompt.

4.1. ANSYS Chemkin-Pro Windows Environment

When the ANSYS Chemkin-Pro Interface is run, it uses a combination of registry settings, environment
variables, and batch files to establish its operational environment. Since the environment is established
in this way, all Chemkin-Pro jobs need to be launched from a DOS window and within that window the
run_chemkin_env_setup.bat file must be called before running the job. These details are hidden by
the use of shortcut files to launch the Chemkin-Pro Interface and manage Chemkin-Pro license utilities.
When the Chemkin-Pro Interface launches other jobs, it handles these requirements as part of the job
execution. To run Chemkin-Pro from the command line, however, you will need to know how to establish
this runtime environment.

4.1.1. Establish the Runtime Environment

The first step is accomplished by opening a DOS window. The DOS window will have the environment
settings provided by your environment variables and registry. ANSYS Chemkin-Pro uses these variables
for elements that do not need to be release-specific.

You can see the variables by typing SET in the DOS window. Note that DOS is not case-sensitive for
commands or file names. There are many environment variables that are defined by DOS, Windows,

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Using the Command Line

and various other programs that you have installed. Table 4.1: All Chemkin-Pro-related Environment
Variables for PC (p. 104) lists environment variables that are associated with ANSYS Chemkin-Pro.

Table 4.1: All Chemkin-Pro-related Environment Variables for PC

Variable Description
REACTION_DIR This is a required variable. It points to the subdirectory where
ANSYS Chemkin-Pro is installed.
CHEMKIN_HOME This is an optional variable. If defined, it provides the preferred
location of a user’s local sample files and training files, as well
as chemistry sets, profile files, or project files that are created
by the ANSYS Chemkin-Pro Interface.

Note:Location must not have Unicode (such as Kanji) characters

in the path because computational jobs run in the DOS shell
environment do not fully support Unicode. Please see Verifying
Your Installation (p. 10) for more details.
CHEMKIN_USER This is an optional variable. If defined, it will determine a
user-specific name for the user preferences file.
CHEMKIN_BIN This is a legacy variable from the 3.7 release. It points to the
location of the bin directory (executables) if you have also
installed ANSYS Chemkin-Pro 3.7. It is not used by the current
Chemkin-Pro Interface. However, for command-line usage of
Chemkin-Pro, it must be (at least temporarily) updated, as
discussed below.

4.1.2. Establish the Chemkin-Pro Variables

The second step in establishing the ANSYS Chemkin-Pro environment is to supplement and/or override
the variables defined when the DOS window is opened. This is accomplished by calling the following
batch file:

CALL "Program Files\ANSYS Inc\V201\reaction\chemk

inpro.win64\bin\run_chemkin_env_setup.bat"

Once you have run the above script, if you type SET again, you will see some new and/or changed
variable settings. Table 4.2: Chemkin-Pro Environment Variables for PC (p. 104) shows settings that
are unique to ANSYS Chemkin-Pro.

Table 4.2: Chemkin-Pro Environment Variables for PC

Variable Description
CHEMKIN_BIN Points to the location of the bin directory (executables).
PATH The variable prepended with the CHEMKIN_BIN path so that
the executables and shared libraries are found prior to any
others. This is critical in cases where duplicate filenames exist;
for example, a program called zip.dll may exist in several
locations.

Now that you have completed these steps, you have a DOS window where you can execute ANSYS
Chemkin-Pro programs from the command line or from within batch scripts. If you want to create

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 Chemkin-Pro Linux Environment

batch files to automate some processing, simply be sure to start each batch script with the single
line (the double quotes are required on the file path):
CALL "Program Files\ANSYS Inc\V201\reaction\chemkinpro.win64\bin\run_chemkinpro_env_setup.bat"

You will also be able to successfully run them from Windows Explorer, by double-clicking the batch
file.

In the Program Files\ANSYS Inc\V201\reaction\chemkinpro.win64\bin\ directory there are examples of

such scripts, because this is how the ANSYS Chemkin-Pro Interface and Chemkin-Pro Visualizer are
launched. You can open the run_chemkin.bat and run_chemkinpp.bat files in an editor (as opposed
to double-clicking to open) for examples of how the "CALL run_chemkinpro_env_setup.bat"
reference is used.

You will also note that these files check for the existence of the CHEMKIN_HOME variable. If it is not
defined, it gets defined to point to the default location: %USERPROFILE%\chemkin, where USER
PROFILE is a Windows system variable that points to your user-specific home location (the root
containing My Documents and similar folders). If you prefer a different default location, define
CHEMKIN_HOME in your environment setup to point to a different directory.

There are a few complexities to using batch files within DOS windows. The former batch scripts have
some comments to explain these. One critical issue is that the EXIT command will close your DOS
window. We recommend that you use EXIT /B to avoid closing the DOS window. However, when
the batch script is executed from the graphical user interface, it needs to not have the /B flag because
it interferes with obtaining a completion status.

Note:

This means that, if you edit any of the RUNJOB_... batch scripts created by the graphical
user interface, you will need to add the /B flag before running them from the DOS shell.

4.2. Chemkin-Pro Linux Environment

ANSYS Chemkin-Pro uses a combination of environment variables and shell scripts to establish its oper-
ational environment. Our environment setup scripts also define aliases to run the Chemkin-Pro Interface
and Chemkin-Pro Visualizer. Other executables can be invoked directly from the command line once
the Chemkin-Pro environment is established or you can define launch scripts and aliases to execute
them using the chemkin alias as an example.

Environmental definition scripts must be executed to define the ANSYS Chemkin-Pro environment. If
you are using KDE, Gnome, etc., then open a Linux X-window shell to perform these commands. You
need to know what type of shell window you are using. If you are unsure, in your shell type this com-
mand:
echo $SHELL

Next, in your shell window, type

source <installation-root>/v201/reaction/chemkinpro.linuxx8664/bin/chemkinpro_setup.<extension>

where <extension> depends on which shell you are using: bash, sh, ksh, similar shell users should
use the .ksh extension. csh, tcsh, similar shell users should use the .csh extension.

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Using the Command Line

Table 4.3: Chemkin-Pro Environment Variables for Linux (p. 106) shows environment variables that are
established or changed by the setup scripts.

Table 4.3: Chemkin-Pro Environment Variables for Linux

Variable Description
REACTION_DIR Variable points to the subdirectory where ANSYS Chemkin-Pro
is installed.
CHEMKIN_BIN Variable points to the location of the bin directory
(executables).
PATH Variable is the search path for ANSYS Chemkin-Pro executables.
LD_LIBRARY_PATH This is a required variable.
RD_JRE_BIN Variable points to the location of the Java runtime
environment.
CHEMKIN_RE- Variable is the release number.
LEASE_NUMBER
CHEMKIN_TITLE Used by the ANSYS Chemkin-Pro user interface to display
detailed version information.
CHEMKIN_USER_PATH Variable allows user-specified shared objects to supercede the
install.
RD_APP_TITLE Used by the ANSYS Chemkin-Pro user interface to display the
name of the application, such as “ANSYS Chemkin-Pro.”
RD_APP_RE- Variable is the release number of the application.
LEASE_NUMBER

Table 4.4: Chemkin-Pro Local Aliases for Linux (p. 106) shows shell local aliases that are established by
the setup scripts for ANSYS Chemkin-Pro.

Table 4.4: Chemkin-Pro Local Aliases for Linux

Alias Description
chemkin, chemkin- Command starts the ANSYS Chemkin-Pro Interface.
pro, chemkin_pro,
chemkinpro
energico Command starts the Energico Interface.
rdworkbench Command starts the Reaction Workbench Interface.

Table 4.5: Chemkin-Pro Optional Environment Variables for Linux (p. 106) shows environment variables
that are optional and can be defined to customize the user environment for the ANSYS Chemkin-Pro
Interface and Chemkin-Pro Visualizer.

Table 4.5: Chemkin-Pro Optional Environment Variables for Linux

Variable Description
CHEMKIN_HOME This is an optional variable. If defined, it provides the preferred
location of a user’s local sample files and training files, as well
as chemistry sets, profile files, or project files that are created
by the ANSYS Chemkin-Pro Interface. By default, its path

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 Sourcing Setup Files

Variable Description
includes the ANSYSrelease number, and it is located in your
$HOME directory.
CHEMKIN_USER This is an optional variable. It will define the preferred name
and location of the user preferences file.

Table 4.6: Chemkin-Pro scripts (p. 107) shows scripts that are packaged with ANSYS Chemkin-Pro that
are used to launch the Chemkin-Pro Interface.

Table 4.6: Chemkin-Pro scripts

Scripts Description
chemkin This sh shell script sources chemkin_setup.ksh, then defines
CHEMKIN_HOME if it is not already defined, then defines more
variables and locations used by Java Virtual Machine (JVM),
and finally runs the ANSYS Chemkin-Pro Interface. Note that
the sourcing of chemkinpro_setup.ksh occurs even if the
program is run from a C shell environment; all Chemkin-Pro
spawned jobs also source chemkinpro_setup.ksh and execute
in the sh shell environment. (This may be bash on Linux.)

4.3. Sourcing Setup Files

Working from the command line in Linux is relatively easy. Simply arrange to have the appropriate
setup file sourced from within your Linux shell startup file (.profile or .login or .csh depending on your
shell). This will establish a single ANSYS Chemkin-Pro environment. If you source multiple Chemkin-Pro
environments, the latest sourcing will supersede previous settings.

4.3.1. Verifying Sourcing

View the aliases that result from the sourcing. These aliases are used to start the user interfaces for
several application programs.

Use this command to view the aliases defined in your shell:

alias

You will see that there are 4 (identically functioning) aliases defined to launch the ANSYS Chemkin-
Pro user interface. (This is due to historical reasons.) There are also aliases to launch ANSYS Energico
and Reaction Workbench. These are the aliases:

• chemkin

• chemkin-pro

• chemkin_pro

• chemkinpro

• rdworkbench

• energico

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Using the Command Line

4.3.2. Sourcing from Login File

We suggest you add sourcing these ANSYS Chemkin-Pro start-up alias to your shell login initialization
file. The name of that file varies depending on the shell you use. All of the files start with a dot
character (hidden file in Linux ls display) and are in the user's $HOME directory:

• bash: .bash_profile or .profile sh

• ksh: .profile csh

• tcsh: .login.

In addition to defining aliases, these chemkinpro_setup.<extension> files issue other commands

that create or modify environment variables like $PATH that are required to run the Chemkin-Pro
programs.

Caution:

The exact contents of these commands vary with each release so do not attempt to simply
copy the contents of these files into your shell initialization files. Use the source command
as described in Sourcing Setup Files (p. 107).

4.4. Running Chemkin-Pro Programs

The ANSYS Chemkin-Pro distribution includes a large set of sample problems, which are described in
detail in the Chemkin-Pro Tutorials. Generally, each sample consists of a pre-defined project file, a
chemistry-set definition file, and the associated chemistry input files (that is, gas-phase kinetics, and in
some cases surface kinetics). While these samples are ordinarily run through the Chemkin-Pro Interface
by accessing the project file, it is also possible to run a Chemkin-Pro problem from the command line.
In this case, however, the user must first generate the Reactor Model input file. This can be generated
from the User Interface, using the Create Input Files button on the Run panel of the project tree. Al-
ternatively, users can construct new Reactor Model input files using the keywords and syntax described
in the Chemkin-Pro Input Manual. The following section illustrates how a Reactor Model program ex-
ecutable can be run from the command line. For the purposes of describing the commands, we assume
that the root of the Chemkin-Pro installation is C:\Program Files\ANSYS Inc\V201Start > ANSYS 2020
R1\reaction\chemkinpro.win64\ for PCs and $HOME⁄201⁄reaction⁄chemkinpro.linuxx8664 for Linux.
Also, we will refer to the user’s home directory as <home>, which for PC users will be a folder called
“chemkin” located in their user folder within “Documents and Settings” on the C: drive, by default, unless
the CHEMKIN_HOME environment variable is set to a different location. For Linux users, this is the
$HOME environment variable setting, unless the CHEMKIN_HOME variable points to a different location.

Note:

You can reach the root directory of the ANSYS Chemkin-Pro install on a PC by typing the
line command: cd "%REACTION_DIR%\chemkinpro.win64". If your DOS automatically
opens to a drive other than your installation drive (for example, c:\), you may need to enter
the linked commands c: && cd "%REACTION_DIR%\chemkinpro.win64"

If you changed the default location during installation, you will need to substitute the actual path where
ANSYS Chemkin-Pro is installed in place of these references.

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 Running Chemkin-Pro Programs

4.4.1. Running A Sample Step by Step

This section describes each command as it would be entered directly on the command line or in a
batch script. The commands are illustrated for the psr__gas sample project, which is included in the
ANSYS Chemkin-Pro installation. However, we also assume that the user has already “created” the
PSR input file for this sample using the Create Input Files button in the User Interface, with a filename
psr__gas.inp. Note there are two underscores between “psr” and “gas”.

Note:

For all of the ANSYS Chemkin-Pro program executables, all input and output files can be
specified using command-line arguments (for example, “-i ” precedes an input file name).
A complete list of the command-line argument options is given in Command Line Argument
Options (p. 111).

The following instructions will walk you through executing individual programs in the ANSYS Chemkin-
Pro suite. However, if you use the User Interface first, you can get a head start on the command line
execution by looking at and adapting the RUNJOB_*.<ext> files created by the User Interface. In
Windows, running the default sample, gas__psr, will create the RUNJOB_CKPreProcess.BAT file
when you run the Pre-Processor. You can run this file yourself on the command line by double-clicking
on it or from the DOS shell by typing @ RUNJOB_CKPreProcess.BAT. If your DOS shell closes
when the script finishes, change the last line in the script from

exit %errorlevel%

to

exit /B %errorlevel%

where the /B flag tells DOS this is a batch script exit, not a DOS shell exit.

On the Linux platforms, you can invoke the shell scripts by typing ./RUNJOB_CKPreProcess.sh
while in the directory containing the RUNJOB scripts. These scripts demonstrate both how to establish
the ANSYS Chemkin-Pro runtime environment and how to invoke the various Chemkin-Pro executables.

Similarly, the Run Model command in the User Interface creates RUNJOB_CKRunProcessor.BAT,
which can be examined as an example of how to invoke the CKReactorGenericPSR executable. These
script files also show how to create the ANSYS Chemkin-Pro runtime environment, which is required
to be defined prior to running any of the Chemkin-Pro executables.

For a more granular, step-by-step approach and more details, please follow the steps in the following
procedure.

1. Change directories to the gas sample subdirectory:

For Windows/PC:

cd <home>\samples\psr\gas

For Linux:

cd <home>/samples/psr/gas

2. Run the Gas-phase Kinetics Pre-processor component:

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Using the Command Line

For Windows/PC:

%REACTION_DIR%\chemkinpro.win64\bin\chem -i chem.inp -o chem.out \”“d

%REACTION_DIR%\chemkinpro.win64\data\therm.dat

For Linux:

${REACTION_DIR}/chemkinpro.linuxx8664/bin/chem -i chem.inp -o chem.out

\”“d ${REACTION_DIR}/chemkinpro.linuxx8664/data/therm.dat

Here, the command-line argument “-i ” precedes the name of the gas-phase chemistry input file,
while the command-line argument “-o ” precedes the diagnostic output file name. The location
of the thermodynamics database file is given by “-d ”. In addition to the chem.out file, the Gas-
phase Kinetics Pre-Processor creates an output file named chem.asc. In this example, the Linking
File will be created by default in the local directory. The Linking File is required by other ANSYS
Chemkin-Pro Pre-processors and by the program executable. You should always check for errors
by reviewing the contents of chem.out, before proceeding.

Note:

For programs that require transport data (not required by PSR) or surface kinetics
(optional input for PSR), you will also need to run the Transport and Surface Kinetics
Pre-processors. These additional pre-processors must be run after the Gas-phase Kinetics
Pre-processor and before the program executable.

3. Copy the ANSYS Chemkin-Pro solution template file into the local working directory.

For Windows/PC:

copy %REACTION_DIR%\chemkinpro.win64\data\chemkindata.dtd .

Linux:

cp ${REACTION_DIR}/chemkinpro.linuxx8664/data/chemkindata.dtd .

4. Run the program executable, in this case the CKReactorGenericPSR executable:

For Windows/PC:

%CHEMKIN_BIN%\CKReactorGenericPSR -i psr__gas.inp -o psr__gas.out

Linux:

${CHEMKIN_BIN}/CKReactorGenericPSR -i psr__gas.inp -o psr__gas.out

In addition to the psr__gas.out file, the PSR program creates an XML Solution File called XM-
Ldata.zip. This file is required by the ANSYS Chemkin-Pro Post-Processor or the command-line
GetSolution utility. You should always check for errors by reviewing the contents of psr__gas.out,
before proceeding to post processing.

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 Running Chemkin-Pro Programs

4.4.2. Program Names for Reactor Models

The executables that run particular Reactor Models are found in the CHEMKIN_BIN directory (see
Table 4.2: Chemkin-Pro Environment Variables for PC (p. 104) and Table 4.3: Chemkin-Pro Environment
Variables for Linux (p. 106) for definitions on PC and Linux, respectively). The naming for the program
executables generally contains the prefix “CKReactor” and then a suffix describing the particular Re-
actor Model that will be run. The data file ReactorModels.csv lists the Reactor Models and their associ-
ated program names (Reactor Class Name). This file is located in the ANSYS Chemkin-Pro install at
the following location:

For Windows/PC:

%REACTION_DIR%\chemkinpro.win64\data\ReactorModels.csv

For Linux:

${REACTION_DIR}/chemkinpro.linuxx8664/data/ReactorModels.csv

4.4.3. Command Line Argument Options

Table 4.7: Command Line Argument Options for Chemkin-Pro Pre-processors and Program Execut-
ables (p. 111) provides a list of the available command-line argument flags for each of the ANSYS
Chemkin-Pro Pre-processor components and program executables. Table 4.7: Command Line Argument
Options for Chemkin-Pro Pre-processors and Program Executables (p. 111) also indicates whether each
of the input or output files is required and which programs use them.

For optional files, default file names are provided if files are not specified on the command line. These
default file names are listed in Table 4.7: Command Line Argument Options for Chemkin-Pro Pre-
processors and Program Executables (p. 111). The command-line arguments allow specification of full
pathnames to input and output files, in addition to the file names themselves. By default, any unspe-
cified path is assumed to be the local working directory. Examples of using the command-line argu-
ments are provided in Running A Sample Step by Step (p. 109).

Table 4.7: Command Line Argument Options for Chemkin-Pro Pre-processors and Program
Executables

Flag File Default Required? Program Used By

Description File
Name
-i Input -- Required All pre-processors, All program
executables
-o Output -- Required All pre-processors, All program
executables
-d Data -- Required All pre-processors
-c Gas-phase chem.asc Optional All pre-processors, All program
Linking executables
-s Surface surf.asc Optional Surface Kinetics pre-processor (surf ),
Linking and those program executables that
allow surface chemistry (All except
the Flame Models and Shock-tube
Reactor Models)

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Using the Command Line

Flag File Default Required? Program Used By

Description File
Name
-t Transport tran.asc Optional Transport pre-processor (tran) and
Linking those program executables that
require transport properties
(Shear-Layer Flow Reactors, Flame
Models, and CVD Reactor Models)
-f Transport -- Optional Transport pre-processor (tran) and
a those program executables that
Linking
require transport properties
(Shear-Layer Flow Reactors, Flame
Models, and CVD Reactor Models)
-p Initial Profile cres.pro Optional Shear-layer Flow Reactors only
-1 Extra Output (See Optional (See footnote)
b footnote)
#1
a
Forces transport data pre-processing
b
The Extra Output #1, 2, etc., allow growth for additional output files. At present, the #1 covers: “ldas.bin” for Jacobian inform-
ation stored for Shear-layer Flow Reactors, and “flux.out” for Stagnation-flow and Rotating-disk CVD Reactors.

4.5. Running the GetSolution Utility to Extract Solution Data

The GetSolution Utility can be used to extract data from a Reactor Model solution file (for example,
XMLdata.zip) and place the extracted data into a plain, comma-delimited text file. This utility allows
export of ANSYS Chemkin-Pro solution data for use in 3rd-party analysis tools or for manipulation by
external user programs. The GetSolution Utility can be accessed through the Chemkin-Pro Interface, as
described in Export Solution to a Text File (p. 89). It can also be run from the command-line or from a
batch or shell script. Please refer to the Chemkin-Pro Visualization Manual for details.

4.6. Running the GetFlow Utility to Extract Solution Data

The GetFlow Utility can be used to extract outlet flow data out of a Reactor Model solution file (for ex-
ample, XMLdata.zip) and place the extracted data into a plain, space-delimited text file. It can be
run from the command-line or from a batch or shell script. To learn details of using the utility, use the
GetFlow -help command.

4.7. Running Parameter Studies from the Command Line

Parameter studies can be run from the command line. For more details, see Running and Post-processing
from Batch Scripts in the Chemkin-Pro Advanced Analysis Guide.

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Chapter 5: Getting Help and Support
There are several resources available to get further help when using ANSYS Chemkin-Pro. Starting points
for these resources are described here.

5.1. Tool-tips
A useful help feature in the ANSYS Chemkin-Pro Interface is “bubble” or “tool-tip” help, also known as
“mouse-over” help. In each of the project-tree input panels, resting your mouse cursor near an input-
parameter label will usually result in temporary display of context-sensitive help. This bubble help
provides more description about the parameter usage and about default behavior or default values.
The bubble-help also usually includes a “keyword” equivalent, which is what is printed to the Reactor
Model input file and which can be used to cross-reference more information in the reference Chemkin-
Pro Input Manual. Figure 5.1: Tool-tip example (p. 113) shows an example of tool tips.

Figure 5.1: Tool-tip example

5.2. User Manuals

User manuals are available for ANSYS Chemkin-Pro as HTML pages that can be viewed with a web
browser.

These manuals include:

• Chemkin-Pro Getting Started Guide (p. 1)

• Chemkin-Pro Visualization Manual

• Chemkin-Pro Input Manual

• Chemkin-Pro Application Programming Interface Manual

• Chemkin-Pro LPCVD Thermal Analyzer and Furnace Manual

• Chemkin-Pro Advanced Analysis Guide

• Chemkin-Pro Theory Manual

• Chemkin-Pro Reaction Workbench User's Manual

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Getting Help and Support

• Mechanism Reduction Best Practices

• Model Fuel Library Getting Started Guide

• Energico User's Guide

• The Model Fuel Library Validation Manual is provided as part of the ANSYS Chemkin-Pro installation and is
available from the Help menu or Start menu, or in the docs directory of the installation.

• See below (p. 114) for tutorials.

These user manuals can be accessed by the following methods:

• Use the Help menu on the ANSYS Chemkin-Pro Interface.

• On PCs, access the Help with the Start > All Programs > ANSYS Inc 201 > Help menu command.

Tutorial manuals are available for ANSYS Chemkin-Pro, Reaction Workbench, and Energico. To access
tutorial lessons, go to the product's page at the ANSYS Help website at ansyshelp.ansys.com.

Sample files for the tutorials are available:

• ANSYS Chemkin-Pro, including Reaction Workbench: Samples are included as part of the product in-
stallation and are available in the (default) samples2010 directory (see Verifying Your Installa-
tion (p. 10)).

• Energico: Samples are available from the Chemkin-Pro page at the ANSYS Help website at ansyshelp.an-
sys.com.

5.3. Installation, Licensing, and Configuration Help

For details about licensing, installation, and configuration, see the ANSYS, Inc. Installation and Licensing
Set on the ANSYS Help site.

5.4. Technical Support

At the Help site:

• Find user documentation

• Download tutorials

• View training videos

• Find other useful links

Call 1-800-711-7199 for ANSYS Support. You will need to enter the Customer Number that is listed in
the email that contained your license file.

Email [email protected] for technical support.

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 Technical Support

For licensing assistance, Email [email protected].

Note:

Phone support is not available to students. See http://www.ansys.com/Products/Academic/

Support-Policy. Use this link instead: http://www.ansys.com/Products/Academic/ANSYS-Student

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 Release 2020 R1 - © ANSYS, Inc. All rights reserved. - Contains proprietary and confidential information
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Bibliography
[1] http://java.sun.com/docs/books/jls/third_edition/html/j3TOC/html.

[2] Tecplot User's Manual, Amtec Engineering, Inc., Bellevue, Washington, 2001, Ver. 9, Rev. 2., pp. 61-
94..

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