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CHEMKIN_Input.pdf
Input Manual
Table of Contents
List of Tables
List of Figures
Chapter 1: Introduction
Chapter 2: Thermodynamic Data
2.1 Thermodynamic Data Format
2.1.1 Using More than Two Temperature Ranges
2.1.2 Creating Very Large Molecules with Unlimited Number of Elements
2.1.3 Surface-Coverage Dependent Enthalpy of Surface Species
2.2 Standard State Enthalpies and Entropies at 298 K
Chapter 3: Gas-phase Kinetics Input
3.1 Element Data
3.2 Species Data
3.3 Thermodynamic Data
3.4 Transport Data
3.5 Reaction Mechanism Description
3.5.1 REACTIONS Line Options
3.5.2 Reaction Data
3.5.3 Auxiliary Reaction Data
3.5.3.1 Problems Having No Reactions
3.5.4 Error Checks
Chapter 4: Surface Kinetics Input
4.1 Material Declaration
4.2 Site Data
4.3 Bulk Data
4.4 Thermodynamic Data
4.5 Reaction Mechanism Description
4.5.1 REACTIONS Line Options
4.5.2 Reaction Data
4.5.3 Auxiliary Reaction Data
4.5.3.1 Summary of Auxiliary Reaction Data
4.5.4 Problems Having No Reactions
4.5.5 Error Checks
Chapter 5: Transport Database
5.1 Transport Data Format
5.2 Including Transport Data in the Gas-phase Kinetics Input File
5.3 Transport Data Included with Chemkin
Chapter 6: Description and Properties of a Particle
6.1 Description and Properties of the Particle Material
6.1.1 Dispersed Material
6.1.2 Particle Composition
6.1.3 Particle Class
6.1.4 Mass and Volume of an Individual Particle
6.1.5 Diameter and Surface Area of an Individual Particle
Chapter 7: Using the Fitdat Utility
7.1 Running Fitdat from the User Interface
7.2 Programming with Fitdat
7.3 Keyword Syntax and Rules
7.4 Fitdat Keywords
7.5 Fitdat Examples
7.5.1 DATA CHEM Input Format
7.5.2 POLY CHEM Input Format
7.5.3 DATA NIST Input Format
7.5.4 POLY SHOM Input Format
7.5.5 DATA NASA Input Format
7.5.6 POLY NASA Input Format
7.5.7 DATA JANAF Input Format
7.5.8 VIBE Input Format
7.5.9 Example Fitdat Outputs
Chapter 8: Chemkin Project Input: Keyword Syntax and Rules
Chapter 9: Reference Guide to Project Input Keywords
9.1 Closed 0-D Reactor Models
9.1.1 Internal Combustion Engine
9.1.2 Closed Homogeneous Batch Reactor
9.1.3 Closed Partially Stirred Reactor
9.1.4 Closed Plasma Reactor
9.2 Open 0-D Reactor Models
9.2.1 Perfectly Stirred Reactor
9.2.2 Plasma Perfectly Stirred Reactor
9.2.3 Partially Stirred Reactor
9.3 Flow Reactor Models
9.3.1 Plug Flow Reactor
9.3.2 Plasma Plug Flow Reactor
9.3.3 Planar Shear Flow
9.3.4 Cylindrical Shear Flow
9.3.5 Honeycomb Monolith Reactor
9.4 Flame Simulators
9.4.1 Pre-mixed Burner Simulator
9.4.2 Flame Speed Simulator
9.4.3 Opposed-flow Flame Simulator
9.5 CVD Reactors
9.5.1 Stagnation Flow CVD Reactor
9.5.2 Rotating Disk CVD Reactor
9.6 Shock Tube Reactors
9.6.1 Normal Incident Shock
9.6.2 Normal Reflected Shock
9.7 Miscellaneous Reactor Models
9.7.1 Gas Mixer
9.7.2 Equilibrium
9.7.3 Mechanism Analyzer
Chapter 10: Alphabetical Listing of Project Input Keywords
Project Input Keywords
Index
July 5, 2006 5:59 pm
Release
4.1
Input Manual
CHEMKIN® Software
RD0141-C01-005-002
June 2006
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© 2006 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, CONP, CRESLAF, EQUIL, EQUILIB, KINetics, MODEL FUELS CONSORTIUM, OPPDIF, OVEND, PARAMETER STUDY FACILITY, PARTICLE TRACKING
MODULE, PASR, PLUG, PREMIX, SENKIN, SHOCK, SPIN, SURFACE CHEMKIN, SURFTHERM, TRANSPORT, TWAFER, TWOPNT are all trademarks of Reaction
Design or Sandia National Laboratories. 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.
Literature Citation for CHEMKIN:
CHEMKIN 4.1 should be cited as:
R. J. Kee, F. M. Rupley, J. A. Miller, M. E. Coltrin, J. F. Grcar, E. Meeks, H. K. Moffat, A. E. Lutz, G. Dixon-Lewis, M. D. Smooke, J. Warnatz,
G. H. Evans, R. S. Larson, R. E. Mitchell, L. R. Petzold, W. C. Reynolds, M. Caracotsios, W. E. Stewart, P. Glarborg, C. Wang, C. L. McLellan,
O. Adigun, W. G. Houf, C. P. Chou, S. F. Miller, P. Ho, P. D. Young , D. J. Young, D. W. Hodgson, M. V. Petrova, and K. V. Puduppakkam, CHEMKIN
Release 4.1, Reaction Design, San Diego, CA (2006).
CHEMKIN 4.1
Contents
Table of Contents
1
2
3
4
5
Introduction................................................................................................................................................................11
Thermodynamic Data ..............................................................................................................................................13
Thermodynamic Data Format ....................................................................................................................13
2.1
Using More than Two Temperature Ranges..........................................................................18
2.1.1
2.1.2
Creating Very Large Molecules with Unlimited Number of Elements ................................18
2.1.3
Surface-Coverage Dependent Enthalpy of Surface Species ..............................................19
Standard State Enthalpies and Entropies at 298 K................................................................................20
2.2
Gas-phase Kinetics Input .......................................................................................................................................49
3.1
Element Data................................................................................................................................................50
Species Data ................................................................................................................................................52
3.2
Thermodynamic Data..................................................................................................................................53
3.3
Transport Data .............................................................................................................................................54
3.4
3.5
Reaction Mechanism Description..............................................................................................................55
REACTIONS Line Options........................................................................................................55
3.5.1
Reaction Data .............................................................................................................................57
3.5.2
Auxiliary Reaction Data .............................................................................................................60
3.5.3
3.5.4
Error Checks ...............................................................................................................................72
Surface Kinetics Input.............................................................................................................................................75
Material Declaration.....................................................................................................................................76
4.1
4.2
Site Data........................................................................................................................................................77
Bulk Data.......................................................................................................................................................79
4.3
Thermodynamic Data..................................................................................................................................80
4.4
Reaction Mechanism Description..............................................................................................................81
4.5
4.5.1
REACTIONS Line Options........................................................................................................81
Reaction Data .............................................................................................................................84
4.5.2
Auxiliary Reaction Data .............................................................................................................87
4.5.3
Problems Having No Reactions ...............................................................................................97
4.5.4
4.5.5
Error Checks ...............................................................................................................................98
Transport Database................................................................................................................................................101
Transport Data Format..............................................................................................................................101
5.1
5.2
Including Transport Data in the Gas-phase Kinetics Input File..........................................................102
Transport Data Included with Chemkin ..................................................................................................102
5.3
RD0141-C01-005-002
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CHEMKIN 4.1
Table of Contents
6
7
8
9
Description and Properties of a Particle...........................................................................................................111
Description and Properties of the Particle Material ..............................................................................111
6.1
Dispersed Material ...................................................................................................................111
6.1.1
Particle Composition ................................................................................................................112
6.1.2
6.1.3
Particle Class ............................................................................................................................114
Mass and Volume of an Individual Particle ..........................................................................114
6.1.4
6.1.5
Diameter and Surface Area of an Individual Particle..........................................................115
Using the Fitdat Utility...........................................................................................................................................117
RUNNING FITDAT from the User Interface................................................................................................118
7.1
PROGRAMMING WITH FITDAT.......................................................................................................................119
7.2
Keyword Syntax and Rules ......................................................................................................................119
7.3
7.4
FITDAT Keywords........................................................................................................................................120
FITDAT Examples........................................................................................................................................123
7.5
DATA CHEM Input Format .....................................................................................................124
7.5.1
POLY CHEM Input Format .....................................................................................................124
7.5.2
7.5.3
DATA NIST Input Format ........................................................................................................125
POLY SHOM Input Format .....................................................................................................125
7.5.4
DATA NASA Input Format ......................................................................................................127
7.5.5
POLY NASA Input Format ......................................................................................................127
7.5.6
DATA JANAF Input Format.....................................................................................................129
7.5.7
7.5.8
VIBE Input Format....................................................................................................................130
Example FITDAT Outputs .........................................................................................................131
7.5.9
Chemkin Project Input: Keyword Syntax and Rules......................................................................................133
Reference Guide to Project Input Keywords ...................................................................................................135
Closed 0-D Reactor Models.....................................................................................................................135
9.1
9.1.1
Internal Combustion Engine ...................................................................................................135
Closed Homogeneous Batch Reactor...................................................................................136
9.1.2
Closed Partially Stirred Reactor.............................................................................................136
9.1.3
9.1.4
Closed Plasma Reactor...........................................................................................................136
Open 0-D Reactor Models........................................................................................................................137
Perfectly Stirred Reactor .........................................................................................................137
9.2.1
Plasma Perfectly Stirred Reactor...........................................................................................137
9.2.2
9.2.3
Partially Stirred Reactor...........................................................................................................138
Flow Reactor Models.................................................................................................................................138
9.3.1
Plug Flow Reactor ....................................................................................................................138
Plasma Plug Flow Reactor......................................................................................................138
9.3.2
Planar Shear Flow....................................................................................................................139
9.3.3
9.3.4
Cylindrical Shear Flow .............................................................................................................139
9.3.5
Honeycomb Monolith Reactor ................................................................................................140
Flame Simulators.......................................................................................................................................140
Pre-mixed Burner Simulator ...................................................................................................140
9.4.1
9.4.2
Flame Speed Simulator...........................................................................................................141
9.4.3
Opposed-flow Flame Simulator..............................................................................................141
CVD Reactors.............................................................................................................................................141
Stagnation Flow CVD Reactor ...............................................................................................141
9.5.1
9.5.2
Rotating Disk CVD Reactor ....................................................................................................142
Shock Tube Reactors................................................................................................................................142
Normal Incident Shock.............................................................................................................142
9.6.1
9.6.2
Normal Reflected Shock..........................................................................................................142
9.5
9.4
9.2
9.3
9.6
© 2006 Reaction Design
4
RD0141-C01-005-002
Table of Contents
Input Manual
9.7
Miscellaneous Reactor Models................................................................................................................143
Gas Mixer...................................................................................................................................143
9.7.1
Equilibrium.................................................................................................................................143
9.7.2
9.7.3
Mechanism Analyzer................................................................................................................143
10
Alphabetical Listing of Project Input Keywords .............................................................................................145
Project Input Keywords.........................................................................................................................................293
Index ..........................................................................................................................................................................299
RD0141-C01-005-002
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© 2006 Reaction Design
CHEMKIN 4.1
Table of Contents
© 2006 Reaction Design
6
RD0141-C01-005-002
CHEMKIN 4.1
Tables
Summary of the Rules for Thermodynamic Data ..........................................................................................................15
Fortran Format Descriptions from Table 2-1..................................................................................................................16
Alternative Format for Specifying More than Two Temperature Ranges ......................................................................18
Standard State Enthalpies and Entropies at 298 K.......................................................................................................21
Summary of the Rules for Element Data.......................................................................................................................51
Summary of the Rules for Species Data .......................................................................................................................53
Alphabetical Listing of REACTIONS-line Options for Gas-phase Kinetics Data...........................................................56
Reaction Data Criteria...................................................................................................................................................57
Summary of the Rules for Reaction Data......................................................................................................................59
Alphabetical Listing of Gas-phase Reaction Auxiliary Keywords ..................................................................................60
Summary of the Rules for Auxiliary Reaction Data .......................................................................................................71
Error Checks .................................................................................................................................................................72
Summary of the Rules for Site Data..............................................................................................................................78
Summary of the Rules for Bulk Data.............................................................................................................................79
Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data...............................................................82
List of Tables
2-1
2-2
2-3
2-4
3-1
3-2
3-3
3-4
3-5
3-6
3-7
3-8
4-1
4-2
4-3
4-4
4-5
4-6
4-7
4-8
5-1
Surface Reaction Data Criteria......................................................................................................................................84
Summary of the Rules for Reaction Data......................................................................................................................86
Alphabetical Listing of Surface Reaction Auxiliary Keywords .......................................................................................87
Summary of the Rules for Auxiliary Reaction Data .......................................................................................................95
Error Checks .................................................................................................................................................................98
Species in TRANSPORT Database ................................................................................................................................102
RD0141-C01-005-002
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© 2006 Reaction Design
CHEMKIN 4.1
List of Tables
FITDAT Keywords .........................................................................................................................................................120
Summary of Rules for Keywords.................................................................................................................................119
7-1
7-2
8-1
Summary of the Rules for Keywords...........................................................................................................................134
10-1 Alphabetical Listing of Keywords.................................................................................................................................146
© 2006 Reaction Design
8
RD0141-C01-005-002
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