Chemkin Theory Manual - Pennsylvania State University

1 Theory ManualChemkin SoftwareCK-THE-15151-1601-UG-1 January 2016 Licensing:For licensing information, please contact Reaction Design at (858) 550-1920 (USA) or 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: Fax: (858) 550-1925, Phone: (858) 550-1920. Additional technical support hours may also be purchased. Please contact Reaction Design for the hourly :Copyright 2016 Reaction Design.

2 All rights reserved. No part of this book may be reproduced in any form or by any means without express written permission from Reaction : Chemkin and REACTION DESIGN are registered trademarks of Reaction Design in the United States and other , Chemkin -CFD, Chemkin , CONP, ENERGICO, EQUIL, EQUILIB, FORT , KINetics, MODEL FUELS CONSORTIUM, OPPDIF, OVEND, PARAMETER STUDY FACILITY, PARTICLE TRACKING FEATURE, PASR, PLUG, PREMIX, REACTION WORKBENCH, 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 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.

3 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 Citation for Chemkin :ANSYS Chemkin Theory Manual (15151) should be cited as:ANSYS Chemkin Theory Manual (15151), Reaction Design.

4 San Diego, 2016 Reaction DesignANSYS Chemkin Theory Table of Species and Indexing 202 Thermodynamic State State Equation of State and Conversion Fraction to Mole Fraction to Molar Fraction to Mass Fraction to Molar Concentration to Mass Concentration to Mole Thermodynamic heat Capacity at Constant Molar Molar Form of Polynomial Species Molar (Mass-based) Species and Specific Properties of Gas of Surface or Bulk 363 Gas-phase Chemical Rate Rate Stoichiometric with Arbitrary Reaction Frequency Efficiency Fall-off Activated Bimolecular 49 ANSYS Chemkin Theory of Contents 2016 Reaction Pressure Dependence Using Logarithmic Multiple-channel Reactions Using Chebyshev Formulation of the Rate Allowable Rate Constant Fitting of Creation and Destruction of Temperature from Composition 584 Surface Chemical Rate vs.

5 Open Site Reaction Surface Reaction Rate Constants for Reactions Involving Surface Stoichiometric Coefficients and Arbitrary Reaction Modification of Rate and Eley-Rideal Rate Expression for Ionic Ion-energy-dependent Rate Reaction Yield of Chemical Rate Sensitivity Conditions at a Gas-surface Site 815 Gas-phase Species Transport Species Viscosity and Binary Diffusion Species Thermal Pure Species Fitting Mass, Momentum, and Energy Mixture-averaged Diffusion Multicomponent Chemical of Gibb s Free 1067 Normal Shock Tube Relations for Normal Tube Laboratory Time and Gas-particle Shock Initial Shock Initial Model Tube Boundary-layer 1238 Homogeneous 0-D Reactor Clusters Special Case of Reactor and Conservation and Gas-phase Species Species Species Equations During 136 Table of ContentsTheory ManualCK-THE-15151-1601-UG-15 2016 Reaction Species Equations During Surface Phase Site Energy Exchange Between Reactors in Reactor Wall Energy Balance and heat Capacity of

6 Activities for Bulk Combustion Engine Options for the IC HCCI Engine HCCI Engine Zonal Energy Equation for Plasma Energy Equation Adjusted for Plasma of the Bohm Condition for Ion Fluxes to of Solution Variables for Homogeneous 1749 Partially Stirred Reactor (PaSR) Joint PDF Transport Mixing (Convection).. 18510 Plug-flow Assumptions and Monolith Reactor Plug-flow 19411 Boundary-layer Channel Conditions on Species Concentrations at of Multicomponent Difference 210121-D Premixed Laminar Flame Transport Transport and Particulate Thermal Radiation Model for Absorption Condition Difference Forms of the 22313 Opposed-flow and Stagnation and Planar 225 ANSYS Chemkin Theory of Contents 2016 Reaction Burner-stabilized Stagnation of Flame Extinction.

7 Strain 23814 Stagnation-Flow and Rotating-Disk Conservation Difference 24715 Numerical Solution Solver for Homogeneous Damped Newton s Method for 0-D Time-Stepping 1-D Solution Start-up Procedure and User-Specified Temperature Modified Damped Newton s Solution 26416 Sensitivity Analysis for Steady- State Analysis For Transient of Sensitivity of Bulk Growth or Etch Homogeneous and Plug-flow 27518 Particle Size-Distribution and Properties of a Particle of Particle-Size Distribution Particle Number of a Particle and Average Particle and Average Geometric Properties of a Particle Model for Tracking Particle-Size Model of Reaction Reaction Density and Surface Species on of Stoichiometric Surface 301 Table of ContentsTheory ManualCK-THE-15151-1601-UG-17 2016 Reaction for Method of for Section of Coagulation Processes on Particle Reaction and Particle Size Distribution of Gas-Particle Diameter Data for Gas Rate Between Surface Species on Model Burnout Transport Equations for Size Equations for Particle Surface Considerations for Different Reactor Closed and Open Aggregation

8 Force for Geometry and Model for the Moment Model for the Sectional the Numbers Summary of Particle Tracking 35319 Uncertainty the Dimensionality of the System through Polynomial Chaos for the Coefficients of the Chaos Expansion for Uncertain (Variant) Input Chaos Expansion for the Model the Points for Model for the Expansion Coefficients for the Model the Error of the 36520 Tear-stream Overview of Equation Equation Equation 397 ANSYS Chemkin Theory of Contents 2016 Reaction Design8CK-THE-15151-1601-UG-1CK-THE-1515 1-1601-UG-19 2016 Reaction DesignANSYS Chemkin Theory List of Tables8-1 Inlet and outlet mass flow rates for the unburned and the burned zones during the combustion stage.

9 16510-1 Honeycomb Monolith Reactor 19313-1 Parameter 23413-2 Summary of Boundary Conditions in the Opposed-flow Flame simulator .. 23618-1 Size distribution property changes due to aggregation. NP, A, and V indicate the number of primary particles, the surface area, and the volume (directly related to mass), 33219-1 Summary of General Orthogonal for a 3rd-Order Hermite Polynomial Expansion with Two 36019-3 Roots of Hermite 363 Latin 371 Greek 389 Subscript 394 ANSYS Chemkin Theory of Tables 2016 Reaction Design10CK-THE-15151-1601-UG-1CK-THE-151 51-1601-UG-111 2016 Reaction DesignANSYS Chemkin Theory List of Figures3-1 Rate constant as a function of pressure at fixed temperature for a unimolecular fall-off 483-2 Energy versus reaction coordinate 503-3 Rate constant as a function of pressure at fixed temperature for a chemically activated 514-1 Absorption Reaction of AsH3(s).

10 604-2 Desorption Reaction of AsH3(s).. 604-3 Open Site 604-4 Illustration of an Adsorption Reaction using the Atomic Site 614-5 Illustration of an Adsorption Reaction using the Open Site 614-6 Sticking Coefficient for SiH2(g) Collision 674-7 Sticking Coefficient for SiH2(g) Collision Probability with Si(s).. 674-8 Sticking Coefficient for SiH2(g) Collision Probability with Si(s) and C(s).. 674-9 Langmuir-Hinshelwood Elementary Chemical 704-10 Langmuir-Hinshelwood Single Overall 704-11 Eley-Rideal Elementary Chemical 734-12 Eley-Rideal Single Overall 734-13 Stoichiometric Coefficient with a Positive 764-14 Stoichiometric Coefficient 767-1A distance-time diagram of a shock 1117-2 Laboratory and gas-particle and Incident-shock-fixed coordinate 1147-4 Laboratory-fixed and reflected-shock-fixed coordinate 117 ANSYS Chemkin Theory of Figures 2016 Reaction Design12CK-THE-15151-1601-UG-18-1 Schematic Representation of a Well Mixed Reactor 1308-2 Schematic Representation of a Reactor 1318-3 Schematic of the