Chemkin Application Programming Interface Manual

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1. Introduction

1.1. Compiler Compatibility

1.1.1. Compiler Summary

1.1.1.1. Compiler Installation
1.1.1.2. Setting Up Your Compiler Environment
1.1.1.3. Testing Your Program

1.2. Prerequisite Skills

1.3. Overview of Utilities Packages

1.4. Structure and Use of Gas-phase Kinetics Utilities

1.4.1. Example: Hydrogen Oxidation
1.4.2. Example for a Multi-Temperature Plasma

1.5. Structure and Use of the Surface Kinetics Utilities

1.5.1. Example of Using the Surface Kinetics Pre-processor

1.6. Structure and Use of the Transport Utilities

2. User Supplemental Programming

2.1. User-programmed Subroutines

2.1.1. User-programmed Reaction Rate Routines
2.1.2. User-programmed Subroutines in Reactor Models
2.1.3. Recompiling and Linking a User Subroutine

3. Writing User Applications

3.1. Basic Requirements of a Chemkin Program

3.1.1. Requirements for Writing a FORTRAN Program

3.1.1.1. Declare Variable Types
3.1.1.2. Allocate Arrays
3.1.1.3. Open the Linking File
3.1.1.4. Initialize the Linking File Data
3.1.1.5. Obtain or Manipulate Data
3.1.1.6. Compile and Link

3.1.2. Requirements for Writing a C++ Program

3.1.2.1. Declare Variable Types
3.1.2.2. Allocate Arrays
3.1.2.3. Open the Linking File
3.1.2.4. Initialize the Linking File Data
3.1.2.5. Obtain or Manipulate Data
3.1.2.6. Compile and Link

3.2. Gas-phase Kinetics Sample Program (CONP)

3.2.1. Input to Gas-phase Kinetics Pre-processor
3.2.2. Output from Gas-phase Kinetics Pre-processor
3.2.3. Input to Chemkin Sample Program (CONP)
3.2.4. Output from Chemkin Sample Program (CONP)

3.3. Surface Kinetics Sample Program (SKSAMPLE)

3.3.1. Discussion of Sample Problem
3.3.2. Input to Gas-phase Kinetics Pre-processor
3.3.3. Output from Gas-phase Kinetics Pre-processor
3.3.4. Input to Surface Kinetics Pre-processor
3.3.5. Output from Surface Kinetics Pre-processor
3.3.6. Input to Chemkin Sample Program (SKSAMPLE)
3.3.7. Output from Chemkin Sample Program (SKSAMPLE)

3.4. Transport Sample Problem (PROPS)

3.4.1. Discussion of Sample Problem
3.4.2. Input to Gas-phase Kinetics Pre-processor
3.4.3. Output from Gas-phase Kinetics Pre-processor
3.4.4. Input to Premixed Flame Model
3.4.5. Output from Premixed Flame Model
3.4.6. Input to Chemkin Sample Program (PROPS)
3.4.7. Output from Chemkin Sample Program (PROPS)

3.5. VODE Summary

4. Quick Reference Guide to the Gas-phase Kinetics Subroutine Library

4.1. Mnemonics
4.2. Initialization
4.3. Information About Elements
4.4. Information About Species
4.5. Information About Reactions
4.6. Gas Constants and Units
4.7. Equations of State and Mole-Mass Conversions
4.8. Thermodynamic Properties (Nondimensional)
4.9. Thermodynamic Properties (Mass Units)
4.10. Thermodynamic Properties (Molar Units)
4.11. Mean Thermodynamic Properties (Mass Units)
4.12. Mean Thermodynamic Properties (Molar Units)
4.13. Chemical Production Rates
4.14. Equilibrium Constants and Rate of Progress Variables
4.15. Utilities

5. Quick Reference Guide to the Surface Kinetics Subroutine Library

5.1. Mnemonics
5.2. Initialization
5.3. Information about Elements
5.4. Information about Species
5.5. Information about Phases and Materials
5.6. Information about Surface Reactions
5.7. Gas Constants and Units
5.8. Thermodynamic Properties (Non dimensional)
5.9. Thermodynamic Properties (Mass Units)
5.10. Thermodynamic Properties (Molar Units)
5.11. Chemical Production Rates
5.12. Equilibrium Constants and Rate-of-Progress Variables
5.13. Utilities

6. Quick Reference Guide to the Transport Subroutine Library

6.1. Mnemonics
6.2. Initialization and Parameters
6.3. Viscosity
6.4. Conductivity
6.5. Diffusion Coefficients
6.6. Thermal Diffusion

7. Alphabetical Listing of the Gas-phase Kinetics Subroutine Library

8. Alphabetical Listing of the Surface Kinetics Subroutine Library

9. Alphabetical Listing of the Transport Subroutine Library

9.1. MCACON
9.2. MCADIF
9.3. MCATDR
9.4. MCAVIS
9.5. MCCCEX
9.6. MCCDEX
9.7. MCCVEX
9.8. MCINIT
9.9. MCLEN
9.10. MCMCDT
9.11. MCMDIF
9.12. MCPNT
9.13. MCPRAM
9.14. MCREWR
9.15. MCSAVE
9.16. MCSCON
9.17. MCSDIF
9.18. MCSVIS