Complex Chemical Reaction Systems
by Jürgen Warnatz, Willi Jäger
Chemical reaction systems of practical interest are usually very complex: They consist of a large number of elementary reactions (hundreds or thou sands in a small system), mostly with rate coefficients differing by many orders of magnitude, which leads to serious stiffness, and they are often coupled with surface reaction steps and convective or diffusive processes. Thus, the derivation of a "true" chemical mechanism can be extremely cumbersome. In most cases this is done by setting up "reaction models" which are improved step by step using, for example, perturbation theory, numerical simulation and sensitivity analysis (and - hopefully, in the near future - parameter identification procedures), and by comparison with experimental data on sensitive properties. Because of the complexity of these processes, it was very difficult in the past to convince engineers to apply methods using detailed mecha nisms given in terms of elementary reactions, and even in basic sciences there was scepticism about this ambitious aim. A previous workshop on modelling of chemical reaction systems held in 1980 was an attempt to find a common language of mathematicians, chemists, and engineers working in this interdisciplinary area. Since then considerable progress has been made by the simultaneous development of applied mathematics, an enor mous increase of computer capacity, and the development of experimental techniques in physical chemistry that have made available well-working reaction mechanisms in some fields of reaction kineti
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Chemical reaction systems of practical interest are usually very complex: They consist of a large number of elementary reactions (hundreds or thou sands in a small system), mostly with rate coefficients differing by many orders of magnitude, which leads to serious stiffness, and they are often coupled with surface reaction steps and convective or diffusive processes. Thus, the derivation of a "true" chemical mechanism can be extremely cumbersome. In most cases this is done by setting up "reaction models" which are improved step by step using, for example, perturbation theory, numerical simulation and sensitivity analysis (and - hopefully, in the near future - parameter identification procedures), and by comparison with experimental data on sensitive properties. Because of the complexity of these processes, it was very difficult in the past to convince engineers to apply methods using detailed mecha nisms given in terms of elementary reactions, and even in basic sciences there was scepticism about this ambitious aim. A previous workshop on modelling of chemical reaction systems held in 1980 was an attempt to find a common language of mathematicians, chemists, and engineers working in this interdisciplinary area. Since then considerable progress has been made by the simultaneous development of applied mathematics, an enor mous increase of computer capacity, and the development of experimental techniques in physical chemistry that have made available well-working reaction mechanisms in some fields of reaction kinetics.
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Table of Contents
I Kinetics of Large Reaction Systems.- Modeling of Large Reaction Systems.- Modeling Studies of RNA Replication and Viral Infection.- Kinetic Modeling of Autoignition of Higher Hydrocarbons: n-Heptane, n-Octane, and iso-Octane.- Unified Modeling of Acetaldehyde Autoignition.- A Shock Tube Study of High Temperature Reaction Rates for CH3 + CH3..- Modelling of High Temperature Gas-Phase Chemical Reaction Systems Behind Shock Waves.- Modelling Studies of Elementary Chemical Reactions..- II Stability of Reaction Systems.- A Graphical Determination of the Possibility of Multiple Steady States in Complex Isothermal CFSTRs.- Oscillatory Chemical Reactions..- Modeling Micromixing Effects in a Temporal Chemical Dissipative Structure: Bistability of the (ClO2-, I-, H+) Reaction.- Modelling Temperature and Reaction-Rate Oscillations Accompanying Simple Exothermic Decomposition in a Closed Vessel..- The Interpretation of Oscillatory Ignition During Hydrogen Oxidation in an Open System..- Bistability and Oscillations in the Oxidation of Hydrazine.- Multistability, Scaling, and Oscillations.- Syntrophic Cocultures in Nature and in Model Systems.- III Laminar Reactive Flow.- A Structured Approach to the Computational Modeling of Chemical Kinetics and Molecular Transport in Flowing Systems.- On the Use of Adaptive Moving Grid Methods in Combustion Problems..- Simulation of Premixed Flames with Mixed Fuels of Methane and Carbon Monoxide..- Time-Dependent Simulations of Laminar Flames in Hydrogen-Air Mixtures..- Calculated Dependence of Flame Speed and Flame Width on Pressure..- Towards a Quantitatively Consistent Scheme for the Oxidation of Hydrogen, Carbon Monoxide, Formaldehyde and Methane in Flames..- Extinction of Strained Premixed Hydrogen-Air Flames.- Concentration Profiles of Flame Radicals Determined by Laser-Induced Fluorescence..- Extinction Behavior of a Tubular Flame for Small Lewis Numbers.- The Asymptotic Structure of Methane Flames. Part I: Stoichiometric Flames.- A Model for Chemical Reactions in Porous Media.- Computer Model for Tubular High-Pressure Polyethylene Reactors.- Simulation of Diffusion and Chemical Reactions with a Cell-Mixing Stochastic Model.- IV Turbulent Reactive Flow.- Methods of Including Realistic Chemical Reaction Mechanisms in Turbulent Combustion Models..- Modeling of Turbulent CO/Air Diffusion Flames with Detailed Chemistry..- Coherent Flame Modelling of Chemical Reactions in a Turbulent Mixing Layer.- pdf Models for Turbulent Mixing with Application to Autoignition.- Index of Contributors.
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Chemical reaction systems of practical interest are usually very complex: They consist of a large number of elementary reactions (hundreds or thou
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