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Detailed study of the rates and mechanisms of combustion reactions has not been in the mainstream of combustion research until the recent recognition that further progress in optimizing burner performance and reducing pollutant emission can only be done with fundamental understanding of combustion chemistry. This has become apparent at a time when our understanding of the chemistry, at least of small-molecule combustion, and our ability to model combustion processes on large computers have developed to the point that real confidence can be placed in the results. This book is an introduction for outsiders or beginners as well as a reference work for people already active in the field. Because the spectrum of combustion scientists ranges from chemists with little computing experience to engineers who have had only one college chemistry course, everything needed to bring all kinds of beginners up to the level of current practice in detailed combustion modeling is included. It was a temptation to include critical discussions of modeling results and computer programs that would enable outsiders to start quickly into problem solving. We elected not to do either, because we feel that the former are better put into the primary research literature and that people who are going to do combustion modeling should either write their own programs or collaborate with experts. The only exception to this is in the thermochemical area, where programs have been included to do routine fitting operations. For reference purposes there are tables of thermochemical, transport-property, and rate coefficient data.
Content Level »Research
Keywords »chemistry - combustion - computer - model - modeling
1. Introduction to Combustion Modeling.- 1. Terminology of reaction kinetics.- 2. Rate laws and reaction mechanisms.- 3. Physical constraints on gas-phase combustion reactions.- 4. Differential equations of homogeneous reaction without transport.- 4.1. Constant-density isothermal reaction.- 4.2. Constant-density adiabatic reaction.- 4.3. Constant-pressure adiabatic reaction.- 4.4. Reactive steady flow.- 5. Methods of numerical integration.- 6. Interpretation of combustion modeling profiles.- 7. References.- 2. Computer Modeling of Combustion Reactions in Flowing Systems with Transport.- 1. Introduction.- 2. Conservation or continuity equations, and other useful relations.- 2.1. Conservation of total mass.- 2.2. Conservation of y-direction momentum.- 2.3. Species equations. Conservation of atoms.- 2.4. Conservation of energy.- 2.5. Auxiliary equations.- 2.6. Eulerian and Langrangian coordinate reference frames.- 2.7. Space integral rate.- 3. Formulation of transport fluxes.- 3.1. Transport processes in mixtures of nonpolar gases.- 3.2. Mixtures containing one polar component.- 3.3. Application of the extended Chapman-Enskog procedure to reactive flow systems.- 3.4. Approximate equations for transport fluxes in multicomponent mixtures.- 4. One-dimensional premixed laminar flame properties by solution of the time-dependent equations.- 4.1. Preliminary transformations.- 4.2. Finite-difference formulation.- 4.3. Solution of equations.- 4.4. The convection term. Lagrangian and Eulerian calculations.- 4.5. Gasdynamic effects.- 5. Premixed laminar flames and kinetic studies.- 6. Two further solution techniques.- 6.1. Newton-type iteration around stationary flame equations.- 6.2. Finite-element collocation method.- 7. Implicit methods and general reactive flow problems.- 7.1. Boundary layer flows.- 7.2. Counterflow flame geometries. Stretched one-dimensional flames.- 7.3. Multidimensional flows.- 8. Operator splitting techniques in multidimensional systems.- 9. Chemical quasi-steady-state and partial equilibrium assumptions in reactive flow modeling.- 10. Concluding remarks.- 11. Nomenclature.- 12. References.- 3. Bimolecular Reaction Rate Coefficients.- 1. Introduction.- 2. Fundamental concepts.- 2.1. The rate coefficient and the Arrhenius equation.- 2.2. Thermodynamic predictions.- 2.3. Macroscopic and microscopic kinetics.- 3. Theoretical predictions of bimolecular reaction rate coefficients.- 3.1. Collision theory.- 3.2. Transition-state theory.- 4. Comparison between experiment and theory for rate coefficients of selected bimolecular gas reactions.- 4.1. O + H2 ? OH + H.- 4.2. OH + H2 ? H2O + H.- 4.3. O + CH4 ? OH + CH3.- 4.4. OH + CO ? CO2 + H.- 5. Summary and conclusions.- 6. Acknowledgments.- 7. References.- 4. Rate Coefficients of Thermal Dissociation, Isomerization, and Recombination Reactions.- 1. Introduction.- 2. General mechanism of thermal dissociation and recombination reactions.- 3. Low-pressure rate coefficients.- 4. High-pressure rate coefficients.- 5. Rate coefficients in the intermediate fall-off range.- 6. Conclusions.- 7. References.- 5. Rate Coefficients in the C/H/O/System.- 1. Introduction.- 1.1. Principles.- 1.2. Organization.- 1.3. Earlier reviews of rate data on hydrocarbon combustion.- 2. General features of high-temperature hydrocarbon combustion.- 2.1. Radical-poor situation: ignition and induction periods.- 2.2. Radical-rich situation: flame propagation.- 3. Reactions in the H2/O2 system.- 3.1 Reactions in the H2/O2 system not involving HO2 or H2O2.- 3.2. Formation and consumption of HO2.- 3.3. Formation and consumption of H2O2.- 4. Reactions of CO and CO2.- 5. Reactions of C1-hydrocarbons.- 5.1. Reactions of CH4.- 5.2. Reactions of CH3.- 5.3. Reactions of CH2O.- 5.4. Reactions of CHO.- 5.5. Reactions of CH2.- 5.6. Reactions of CH.- 5.7. Reactions of CH3OH and CH3O/CH2OH.- 6. Reactions of C2-hydrocarbons.- 6.1. Reactions of C2H6.- 6.2. Reactions of C2H5.- 6.3. Reactions of C2H4.- 6.4. Reactions of C2H3.- 6.5. Reactions of C2H2.- 6.6. Reactions of C2H.- 6.7. Reactions of CH3CHO and CH3CO.- 6.8. Reactions of CH2CO and CHCO.- 7. Reactions of C3- and C4-hydrocarbons.- 7.1. Thermal decomposition and attack of H, O, OH, and HO2 on propane and butane.- 7.2. Thermal decomposition of C3H7 and C4H9.- 7.3. Reactions of propene and butene.- 7.4. Reactions of C3H4 and C4H2.- 8. Mechanism of small hydrocarbon combustion.- 9. Acknowledgments.- 10. References.- 6. Survey of Rate Constants in the N/H/O System.- 1. Introduction.- 2. Organization.- 3. N/O reaction survey.- 3.1. O + N2?N + NO.- 3.2. O + NO ? N + O2.- 3.3. NO + M ? N + O + M.- 3.4. N2O + M ?N2 + O + M.- 3.5. O + N2O ? NO + NO.- 3.6. O + N2O?N2 + O2.- 4. N/H reaction survey.- 4.1. NH3 + M ? NH2 + H + M.- 4.2. NH3 + M ? NH + H2 + M.- 4.3. H + NH3 ? NH2 + H2.- 4.4. H + NH2 ? NH + H2.- 5. N/H/O reaction survey.- 5.1. NH3 + OH ? NH2 + H2O.- 5.2 NH3 + O ? NH2 + OH.- 5.3. HO2 + NO ? NO2 + OH.- 5.4. H + NO ? N + OH.- 5.5. NH + NO ? N2O + H.- 5.6. H + N2O ? N2 + OH.- 5.7. NH2 + O2 ? products.- 5.8. NH2 + NO ? products.- 6. N/H/O rate constant compilation.- 7. References.- 7. Modeling.- 1. Introduction.- 2. Basic concepts and definitions.- 3. Construction of models.- 3.1. The nature of a model.- 3.2. Empirical models.- 3.3. Physical models.- 4. Parameter estimation.- 4.1. Preliminary remarks.- 4.2. Linear models.- 4.3. Nonlinear models.- 5. Adequacy of fit.- 6. Design of experiments.- 7. Dynamic models in chemical kinetics.- 7.1. Preliminary remarks.- 7.2. Trial models.- 7.3. Sensitivity analysis.- 7.4. Optimization and interpretation of results.- 7.5. Further look at sensitivities.- 8. Closing remark.- 9. Acknowledgments.- 10. References.- 8. Thermochemical Data for Combustion Calculations.- 1. Introduction.- 2. The polynomial representation.- 3. Extrapolation.- 4. Thermochemical data sources.- 5. Approximation methods.- 6. Thermochemical polynomials in combustion chemistry.- 7. Required accuracy of thermochemical information.- 8. Acknowledgment.- 9. References.- Appendix A Program for finding coefficients of NASA Polynomials.- Appendix B Program Written by A. Lifshitz and A. Burcat for Evaluating the Coefficients of the Wilhoit Polynomials.- Appendix C Table of Coefficient Sets for NASA Polynomials.