Expand/Collapse all
1. Introduction
1.1. KINetics API and Chemkin
2. General Reacting Flows: Technical Issues
2.1. How the KINetics Module Can Address These Issues
2.2. Transient Solution Algorithm
2.2.1. Dynamic Adaptive Chemistry
2.2.1.1. Usage of the DAC KINetics Calls
2.2.2. Turbulence-Chemistry Interaction Model
2.2.3. Particle Tracking
2.2.4. Dynamic Cell Clustering
2.2.4.1. Usage of the DCC Chemkin-CFD Calls
2.3. Steady-state Algorithm
2.4. Handling Boundary-layer Transport Within Cells
2.4.1. Nomenclature
2.4.2. Parameters Controlled by Chemkin-CFD Calls
2.4.3. Governing Equations
3. Working with Reaction Mechanisms
3.1. Thermodynamic Property Database
3.2. Gas-phase Kinetics Input
3.2.1. Element Data
3.2.2. Species Data
3.2.3. Thermodynamic Data (Optional)
3.2.4. Reaction Data
3.2.4.1. The REACTION line
3.2.4.2. Reaction Strings and Rate Coefficients
3.2.4.3. Auxiliary Reaction Data
3.2.4.4. Problems Having No Reactions
3.2.5. Error Checks
3.3. Surface Kinetics Input
3.3.1. Material Declaration
3.3.2. Site Data
3.3.3. Bulk Data
3.3.4. Thermodynamic Data
3.3.5. Surface Reaction Mechanism Description
3.3.5.1. The REACTION Line
3.3.5.2. Surface Reaction Data
3.3.5.3. Surface Reaction Auxiliary Data
3.3.5.4. Unit Conversion for Pre-exponential Factor
3.3.6. Error Checks
3.3.7. Mechanisms with Multiple Materials
3.4. Transport Input
4. Theoretical Background
4.1. Gas-phase Reaction Rate Formulations
4.1.1. Arbitrary Reaction Order
4.1.2. Three-Body Reactions
4.1.3. Pressure-Dependent Reactions
4.1.3.1. Unimolecular/Recombination Fall-off Reactions
4.1.3.2. Chemically Activated Bimolecular Reactions
4.1.3.3. General Pressure Dependence Using Logarithmic Interpolation
4.1.3.4. Multiple-well Multiple-channel Reactions Using Chebyshev Polynomials
4.1.4. Landau-Teller Formulation of the Rate Expressions
4.2. Surface Reaction Rate Formulations
4.2.1. Development of a Surface Formalism
4.2.2. Surface Reaction Expressions and Equations
4.2.3. Concentration Units
4.2.4. Surface Reaction Rate Expressions
4.2.4.1. Non-integer Stoichiometric Coefficients
4.2.4.2. Arbitrary Reaction Order
4.2.4.3. Surface-Coverage Modification of Rate Expression
4.2.4.4. Sticking Coefficients
4.2.4.5. Langmuir-Hinshelwood and Eley-Rideal Reactions
Bibliography