Expand/Collapse all
1. Introduction
2. User Guide
2.1. Mechanism Utilities
2.1.1. Mechanism Merge / Compare
2.1.2. Mechanism Extraction
2.1.2.1. High-Temperature Mechanism Extraction
2.1.2.2. Carbon-Number Mechanism Extraction
2.1.3. Mechanism Lumping
2.1.3.1. Isomer Lumping Using Equipartition Approach
2.1.4. Mechanism Inspector
2.1.4.1. Introduction to the Mechanism Inspector
2.1.4.2. Using the Mechanism Inspector
2.1.5. Species Replacement / Removal
2.2. Surrogate Blend Optimizer
2.2.1. Workflow for the Surrogate Blend Optimizer
2.2.1.1. Specifying Property Target Options
2.2.1.2. Specifying Solver Property Options
2.2.1.3. Running the Optimization
2.3. Guided Mechanism Reduction
2.3.1. Mechanism Reduction Session
2.3.2. Controlling Target Error in Skeletal Mechanisms
2.3.3. Principal Component Analysis (PCA)
2.4. Mechanism Optimization
2.5. Property Estimation
2.5.1. Workflow for the Property Estimator
2.6. Multi-Zone HCCI Engine Model Extraction Utility
2.6.1. Workflow for Multi-Zone HCCI Engine Model Extraction
3. Theory for Reaction Workbench Models
3.1. Surrogate Blend Optimization Methods
3.1.1. UNIFAC Activity Coefficients
3.1.2. Reid Vapor Pressure
3.2. Mechanism Reduction Theory
3.2.1. Principal Component Analysis
3.2.2. Directed Relation Graph Method
3.2.3. Error Propagation Extension to DRG (DRGEP)
3.2.4. Directed Relation Graph Method with Path Flux Analysis (DRGPFA)
3.2.5. Sensitivity Analysis Option in DRG/DRGEP
3.2.6. Isomer Lumping
3.2.6.1. Adjustment of Species Thermodynamic and Transport Data and Rate Constants
3.2.7. Compare Initial vs. Target Projects
3.3. Mechanism Optimization
3.3.1. Global Mechanism Optimization
3.3.1.1. Parameters Optimized
3.3.1.2. Optimization Methods
3.3.1.3. Mechanism Reduction with Optimization
3.4. Thermodynamic Property Estimator
3.5. Liquid Properties Estimation
3.5.1. Vapor Pressure
3.5.2. Saturated Volume
3.5.3. Enthalpy of Vaporization
3.5.4. Liquid Heat Capacity
3.5.5. Liquid Viscosity (BETA)
3.6. Multi-Zone HCCI Engine Model Extraction Algorithms
4. Mechanism and Fuel-Property Data
4.1. Mechanisms Supplied with Reaction Workbench
4.1.1. Gasoline and Diesel Surrogate Mechanisms
4.2. Property File for the Surrogate Blend Optimizer
4.2.1. Species Information and Property Entries
4.2.2. Correlations Used for Non-constant Properties
4.2.2.1. Liquid Density
4.2.2.2. Vapor Pressure
4.2.2.3. Liquid Specific Heat (Heat Capacity, Liquid)
4.2.2.4. Liquid Viscosity
4.2.2.5. Surface Tension
4.2.2.6. Liquid Thermal Conductivity
4.2.2.7. Heat of Vaporization (Enthalpy of Vaporization)
4.2.2.8. Non-linear Blend Parameters
4.2.3. Threshold Sooting Index (TSI)
4.2.4. Staged Equilibrium Distillation Curve
4.2.5. Format for Property Tagging
Bibliography