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chemkin学习资料.pdf
CHEMKIN-CFD for FLUENT Manual
Table of Contents
List of Tables
List of Figures
Chapter 1: Introduction
1.1 Information Resources
1.1.1 Contents of this Manual
1.1.2 Installation and Licensing Manual
1.1.3 Tutorials
Chapter 2: Getting Started with CHEMKIN-CFD
2.1 Enabling the CHEMKIN-CFD Module in FLUENT
2.2 Setting Initial Conditions for Combustion Problems
2.3 Turbulence-Chemistry Interactions Models and CHEMKIN- CFD
2.4 Controlling Parameters in the FLUENT Text User Interface
2.4.1 Advanced Parameters Used in Steady-state Solution Algorithm
2.4.2 Setting Up Monitor Cells for CHEMKIN-CFD
2.5 User Programming
2.6 Diagnostic Files and Error Messages
2.6.1 Error Messages Printed in the FLUENT Graphical User Interface
2.6.2 Diagnostic Messages in the KINetics-log.txt File
Chapter 3: Chemical Reaction Mechanisms
3.1 Provided, FLUENT-compatible Mechanisms
3.1.1 Methane and Ethane Combustion Mechanism
3.1.2 Propane Combustion Mechanism
3.1.3 Hydrogen Combustion Mechanism
3.2 Locating Other Chemical Reaction Mechanisms
Chapter A: Background Details for Working with Reaction Mechanisms
A.1 Thermodynamic Property Database
A.2 Gas-phase Kinetics Input
A.2.1 Element Data
A.2.2 Species Data
A.2.3 Thermodynamic Data (Optional)
A.2.4 Reaction Data
A.2.4.1 The REACTION line
A.2.4.2 Reaction Strings and Rate Coefficients
A.2.4.3 Auxiliary Reaction Data
A.2.4.3.1 Neutral Third Body Efficiency
A.2.4.3.2 Pressure Dependent Reaction Parameters
A.2.4.3.3 Chebyshev Polynomial Rate Expressions
A.2.4.3.4 Pressure Dependence Through Logarithmic Interpolation
A.2.4.3.5 Landau-Teller Reactions
A.2.4.3.6 Reverse Rate Parameters
A.2.4.3.7 Reaction Order Parameters
A.2.4.3.8 Reaction Units
A.2.4.3.9 Duplicate Reaction Descriptions
A.2.4.3.10 Optional User Rate Subroutine CKUPROG
A.2.4.4 Problems Having No Reactions
A.2.5 Error Checks
A.3 Surface Kinetics Input
A.3.1 Material Declaration
A.3.2 Site Data
A.3.3 Bulk Data
A.3.4 Thermodynamic Data
A.3.5 Surface Reaction Mechanism Description
A.3.5.1 The REACTION Line
A.3.5.2 Surface Reaction Data
A.3.5.3 Surface Reaction Auxiliary Data
A.3.5.3.1 Reverse Reaction Parameters
A.3.5.3.2 Duplicate Reactions
A.3.5.3.3 Sticking Coefficients
A.3.5.3.4 Motz-Wise Correction
A.3.5.3.5 Arbitrary Reaction Orders
A.3.5.3.6 Coverage Dependent Reactions
A.3.5.3.7 Unit Specifications for Reaction Parameters
A.3.5.3.8 Langmuir Hinshelwood and Eley-Rideal Reaction Parameters
A.3.5.3.9 Optional User Rate Subroutine SKUPROG
A.3.5.3.10 Summary of Surface Auxiliary Reaction Data
A.3.5.4 Unit Conversion for Pre-exponential Factor
A.3.6 Error Checks
A.3.7 Mechanisms with Multiple Materials
A.4 Transport Input
Chapter B: Theoretical Background
B.1 Gas-phase Reaction Rate Formulations
B.1.1 Arbitrary Reaction Order
B.1.2 Three-Body Reactions
B.1.3 Pressure-Dependent Reactions
B.1.3.1 Unimolecular/Recombination Fall-off Reactions
B.1.3.2 Chemically Activated Bimolecular Reactions
B.1.3.3 General Pressure Dependence Using Logarithmic Interpolation
B.1.3.4 Multiple-well Multiple-channel Reactions Using Chebyshev Polynomials
B.1.4 Landau-Teller Formulation of the Rate Expressions
B.2 Surface Reaction Rate Formulations
B.2.1 Development of a Surface Formalism
B.2.2 Surface Reaction Expressions and Equations
B.2.3 Concentration Units
B.2.4 Surface Reaction Rate Expressions
B.2.4.1 Non-integer Stoichiometric Coefficients
B.2.4.2 Arbitrary Reaction Order
B.2.4.3 Surface-Coverage Modification of Rate Expression
B.2.4.4 Sticking Coefficients
B.2.4.5 Langmuir-Hinshelwood and Eley-Rideal Reactions
Chapter C: Nomenclature
C.1 Latin Equation Symbols
C.2 Greek Equation Symbols
C.3 Subscript Equation Symbols
Index
A
B
C
D
E
F
G
H
I
K
L
M
N
O
P
Q
R
S
T
U
V
W
RELEASE
20091
CHEMKIN-CFD for FLUENT Manual
Simulating chemically reacting flows with detailed chemistry
CHEMKIN-CFD for FLUENT Module®
CFD-FLU-20091-0905-UG-1
May 2009
Licensing:
For licensing information, please contact Reaction Design at (858) 550-1920 (USA) or licensing@ReactionDesign.com.
Technical Support:
Reaction Design provides an allotment of technical support to its Licensees free of charge. To request technical support, please include your license
number along with input or output files, and any error messages pertaining to your question or problem. Requests may be directed in the following
manner: E-mail: support@ReactionDesign.com, Fax: (858) 550-1925, Phone: (858) 550-1920.
Additional technical support hours may also be purchased. Please contact Reaction Design for the hourly rates.
Copyright:
Copyright© 2009 Reaction Design. All rights reserved. No part of this book may be reproduced in any form or by any means without express written
permission from Reaction Design.
Trademark:
CHEMKIN® and REACTION DESIGN® are registered trademarks of Reaction Design in the United States and other countries.
AURORA, CHEMKIN-CFD, CHEMKIN-MFC, CHEMKIN-CFD for FLUENT Module, CHEMKIN-PRO, CONP, CRESLAF, ENERGICO, EQUIL, EQUILIB, KINetics,
MODEL FUELS CONSORTIUM, OPPDIF, OVEND, PARAMETER STUDY FACILITY, PARTICLE TRACKING FEATURE, PASR, PLUG, PREMIX, SENKIN, SHOCK, SPIN,
SURFACE CHEMKIN, SURFTHERM, TRANSPORT, TWAFER, TWOPNT are all trademarks of Reaction Design or Sandia National Laboratories. ANSYS, CFX,
and FLUENT are Trademarks or registered Trademarks of ANSYS Inc. and its subsidiaries located in the United States or other countries. All other
trademarks are the property of their respective holders.
Limitation of Warranty:
The software is provided “as is” by Reaction Design, without warranty of any kind including, without limitation, any warranty against infringement of
third party property rights, fitness or merchantability, or fitness for a particular purpose, even if Reaction Design has been informed of such purpose.
Furthermore, Reaction Design does not warrant, guarantee, or make any representations regarding the use or the results of the use, of the software or
documentation in terms of correctness, accuracy, reliability or otherwise. No agent of Reaction Design is authorized to alter or exceed the warranty
obligations of Reaction Design as set forth herein. Any liability of Reaction Design, its officers, agents or employees with respect to the software or the
performance thereof under any warranty, contract, negligence, strict liability, vicarious liability or other theory will be limited exclusively to product
replacement or, if replacement is inadequate as a remedy or in Reaction Design’s opinion impractical, to a credit of amounts paid to Reaction Design
for the license of the software.
Acknowledgments:
This document contains excerpts from the manuals of the CHEMKIN® software:
CHEMKIN-CFD for FLUENT Module 20091 should be cited as:
CHEMKIN-CFD for FLUENT Module 20091, Reaction Design: San Diego, 2009.
CHEMKIN-CFD for FLUENT
Contents
Table of Contents
1
2
3
A
Introduction..................................................................................................................................................................9
Information Resources................................................................................................................................10
1.1
1.1.1
Contents of this Manual.............................................................................................................10
Installation and Licensing Manual............................................................................................11
1.1.2
1.1.3
Tutorials .......................................................................................................................................11
Getting Started with CHEMKIN-CFD ....................................................................................................................13
Enabling the CHEMKIN-CFD Module in FLUENT..................................................................................14
2.1
Setting Initial Conditions for Combustion Problems...............................................................................17
2.2
Turbulence-Chemistry Interactions Models and CHEMKIN-CFD ........................................................17
2.3
2.4
Controlling Parameters in the FLUENT Text User Interface ................................................................18
Advanced Parameters Used in Steady-state Solution Algorithm .......................................23
2.4.1
2.4.2
Setting Up Monitor Cells for CHEMKIN-CFD.........................................................................24
User Programming.......................................................................................................................................25
Diagnostic Files and Error Messages.......................................................................................................25
Error Messages Printed in the FLUENT Graphical User Interface.....................................27
2.6.1
2.6.2
Diagnostic Messages in the KINetics-log.txt File ..................................................................30
2.5
2.6
Chemical Reaction Mechanisms...........................................................................................................................33
Provided, FLUENT-compatible Mechanisms ..........................................................................................33
3.1
Methane and Ethane Combustion Mechanism......................................................................34
3.1.1
Propane Combustion Mechanism............................................................................................34
3.1.2
3.1.3
Hydrogen Combustion Mechanism .........................................................................................34
Locating Other Chemical Reaction Mechanisms....................................................................................35
3.2
Background Details for Working with Reaction Mechanisms.......................................................................37
A.1
Thermodynamic Property Database.........................................................................................................37
Gas-phase Kinetics Input ...........................................................................................................................41
A.2
Element Data...............................................................................................................................41
A.2.1
Species Data...............................................................................................................................43
A.2.2
A.2.3
Thermodynamic Data (Optional)..............................................................................................45
Reaction Data .............................................................................................................................46
A.2.4
A.2.5
Error Checks ...............................................................................................................................56
Surface Kinetics Input .................................................................................................................................57
A.3.1
Material Declaration ...................................................................................................................58
Site Data ......................................................................................................................................58
A.3.2
A.3.3
Bulk Data .....................................................................................................................................60
A.3
CFD-FLU-20091-0905-UG-1
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CHEMKIN-CFD for FLUENT
Table of Contents
B
C
Thermodynamic Data.................................................................................................................62
A.3.4
Surface Reaction Mechanism Description .............................................................................63
A.3.5
Error Checks ...............................................................................................................................73
A.3.6
A.3.7
Mechanisms with Multiple Materials........................................................................................75
TRANSPORT Input..........................................................................................................................................76
A.4
Theoretical Background .........................................................................................................................................79
Gas-phase Reaction Rate Formulations..................................................................................................79
B.1
B.1.1
Arbitrary Reaction Order ...........................................................................................................81
Three-Body Reactions...............................................................................................................82
B.1.2
Pressure-Dependent Reactions...............................................................................................83
B.1.3
B.1.4
Landau-Teller Formulation of the Rate Expressions ............................................................90
Surface Reaction Rate Formulations........................................................................................................90
B.2.1
Development of a Surface Formalism.....................................................................................91
Surface Reaction Expressions and Equations.......................................................................96
B.2.2
Concentration Units....................................................................................................................96
B.2.3
B.2.4
Surface Reaction Rate Expressions........................................................................................97
B.2
Nomenclature ..........................................................................................................................................................111
Latin Equation Symbols ............................................................................................................................111
C.1
C.2
Greek Equation Symbols..........................................................................................................................116
Subscript Equation Symbols ....................................................................................................................118
C.3
Index ..........................................................................................................................................................................121
© 2009 Reaction Design
4
CFD-FLU-20091-0905-UG-1
CHEMKIN-CFD for FLUENT
Contents
Summary of Basic CHEMKIN-CFD Parameters ..............................................................................................................20
Summary of Advanced CHEMKIN-CFD Parameters.......................................................................................................21
Diagnostic Output Files Created During a CHEMKIN-CFD Run......................................................................................26
Error Messages that May Be Printed to the FLUENT GUI............................................................................................28
Other (non-License) Error Messages in KINetics-log.txt...............................................................................................31
Summary of the Rules for Thermodynamic Data ..........................................................................................................39
Summary of the Rules for Element Data.......................................................................................................................43
Summary of the Rules for Species Data .......................................................................................................................44
Reaction Data Criteria...................................................................................................................................................47
List of Tables
2-1
2-2
2-3
2-4
2-5
A-1
A-2
A-3
A-4
A-5
A-6
A-7
A-8
A-9
Summary of the Rules for Bulk Data.............................................................................................................................61
A-10 Surface Reaction Data Criteria......................................................................................................................................65
A-11 Summary of the Rules for Surface Reaction Data ........................................................................................................66
A-12 Summary of the Rules for Surface Auxiliary Data.........................................................................................................71
A-13 Error Checks .................................................................................................................................................................73
A-14 Example Entries in a Transport Data file.......................................................................................................................77
C-1
Latin Symbols..............................................................................................................................................................111
C-2
Error Checks .................................................................................................................................................................56
Summary of the Rules for Gas-phase Auxiliary Information Data.................................................................................55
Summary of the Rules for Gas-phase Reaction Data ...................................................................................................49
Summary of the Rules for Site Data..............................................................................................................................60
Greek Symbols............................................................................................................................................................116
CFD-FLU-20091-0905-UG-1
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CHEMKIN-CFD for FLUENT
List of Tables
C-3
Subscript Symbols.......................................................................................................................................................118
© 2009 Reaction Design
6
CFD-FLU-20091-0905-UG-1
CHEMKIN-CFD for FLUENT
Contents
FLUENT Graphical User Interface ................................................................................................................................14
Equivalent Ways to Describe Species Information........................................................................................................44
Examples of Reaction Data...........................................................................................................................................48
Examples of Gas-phase Auxiliary Information Data......................................................................................................54
FLUENT Species Model Panel......................................................................................................................................15
FLUENT Import Chemkin Panel....................................................................................................................................15
Text User Interface Commands for Changing CHEMKIN-CFD Parameters....................................................................19
Excerpts from the Chemkin therm.dat Thermodynamic Database File.........................................................................39
Equivalent Ways to Describe Element Information .......................................................................................................43
List of Figures
2-1
2-2
2-3
2-4
A-1
A-2
A-3
A-4
A-5
A-6
A-7
A-8
A-9
Examples of Auxiliary Surface Reaction Data...............................................................................................................72
A-10 Surface Kinetics Input File using Multiple Materials......................................................................................................75
B-1
Example Reaction for Adsorption, Using Atomic Site Formalism .................................................................................93
B-2
B-3
B-4
B-5
B-6
B-7
Example Reaction for Desorption, Using Atomic Site Formalism .................................................................................94
Example Reaction for Adsorption, Using Open Site Formalism....................................................................................94
Illustration of an Adsorption Reaction using the Atomic Site Formalism.......................................................................95
Examples of reactions with such non-integer coefficients...........................................................................................100
Example of Sticking-coefficient Reaction with No Surface Species............................................................................104
Examples of Bulk Data..................................................................................................................................................62
Examples of Surface Reaction Data .............................................................................................................................66
Examples of Site Data...................................................................................................................................................59
Illustration of an Adsorption Reaction using the Open Site Formalism .........................................................................95
CFD-FLU-20091-0905-UG-1
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CHEMKIN-CFD for FLUENT
List of Figures
Example of Sticking-coefficient Reaction with a Surface Site .....................................................................................104
B-8
B-9
Example of Sticking-coefficient Reaction with Multiple Surface Sites.........................................................................104
B-10 Langmuir-Hinshelwood Elementary Chemical Reactions ...........................................................................................106
B-11 Langmuir-Hinshelwood Single Overall Reaction.........................................................................................................107
B-12 Eley-Rideal Elementary Chemical Reaction................................................................................................................108
B-13 Eley-Rideal Single Overall Reaction ...........................................................................................................................108
© 2009 Reaction Design
8
CFD-FLU-20091-0905-UG-1
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