Rate Constant Calculation for Thermal Reactions

Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.

Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.

PrefaceHerbert DaCosta and Maohong FanPart I. MethodsChapter 1. Overview of thermochemistry and its application to reaction kineticsElke Goos and Alexander BurcatChapter 2. Calculation of kinetic data using computational methodsFernando CossíoChapter 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constantJirí VanicekChapter 4. Activation energies in computational chemistry - A case studyMichael Busch, Elisabet Ahlberg, and Itai PanasChapter 5. No Barrier Theory - a new approach to calculating rate constants in solutionPeter GuthriePart II. Mini-Reviews and ApplicationsChapter 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compoundsFaina Dubnikova and Assa LifshitzChapter 7. Challenges in the computation of rate constants for lignin model compoundsAriana Beste and A. C. Buchanan, IIIChapter 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compoundsWang Baojun, Zhang Riguang, and Ling LixiaChapter 9. Ab initio kinetic modeling of free-radical polymerizationMichelle L. CooteChapter 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate TheoryStephen F. Nelson, and Jack R. Pladziewicz