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CONTENTS
LIST OF FIGURES........................................................................................................................... 6
LIST OF TABLES ............................................................................................................................ 6
NOMENCLATURE......................................................................................................................... 7
I. INTRODUCTION.................................................................................................................. 9
Background......................................................................................................................... 9
Structure and Use of CHEMKIN......................................................................................... 10
Example for a Single-Temperature Neutral Gas: Hydrogen Oxidation................................ 11
Example for a Multi-Temperature Plasma.......................................................................... 14
Transportability............................................................................................................... 16
Organization of this Report............................................................................................... 16
II. THERMODYNAMICS AND CHEMICAL RATE EXPRESSIONS........................................... 18
Choice of Variables .......................................................................................................... 18
Equation of State and Conversion Formulas ........................................................................ 18
Standard-State Thermodynamic Properties....................................................................... 21
Chemical Reaction Rate Expressions.................................................................................. 25
III. THE MECHANICS OF USING CHEMKIN........................................................................... 36
Structure of CHEMKIN ..................................................................................................... 36
Job Control ........................................................................................................................ 38
IV. USING THE INTERPRETER................................................................................................. 39
Element Data.................................................................................................................... 39
Species Data..................................................................................................................... 42
Thermodynamic Data ....................................................................................................... 43
Reaction Mechanism Description....................................................................................... 46
V. QUICK REFERENCE GUIDE TO THE GAS-PHASE SUBROUTINE LIBRARY ...................... 59
Mnemonics ........................................................................................................................ 59
VI. ALPHABETICAL LISTING OF THE GAS-PHASE SUBROUTINE LIBRARY WITH
DETAILED DESCRIPTIONS OF THE CALL LISTS ............................................................... 72
VII. SAMPLE PROBLEM ........................................................................................................... 136
1. UNIX Shell Script for Running the Sample Problem .................................................... 137
2. Sample Input to the Interpreter.................................................................................... 139
3. Output from the Interpreter for the Sample Input.......................................................... 140
4. Sample User’s FORTRAN Code: CONP ....................................................................... 142
5. Input to the Sample FORTRAN Code, CONP............................................................... 146
6. Output form the Sample FORTRAN Code, CONP......................................................... 147
7. Summary of VODE Math Library Usage....................................................................... 149
REFERENCES.............................................................................................................................. 153
APPENDIX A. STORAGE ALLOCATION FOR THE WORK ARRAYS.......................................... 154
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