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.
Table of Content
Preface
Herbert Da Costa and Maohong Fan
Part I. Methods
Chapter 1. Overview of thermochemistry and its application to reaction kinetics
Elke Goos and Alexander Burcat
Chapter 2. Calculation of kinetic data using computational methods
Fernando Cossío
Chapter 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant
Jirí Vanicek
Chapter 4. Activation energies in computational chemistry – A case study
Michael Busch, Elisabet Ahlberg, and Itai Panas
Chapter 5. No Barrier Theory – a new approach to calculating rate constants in solution
Peter Guthrie
Part II. Mini-Reviews and Applications
Chapter 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds
Faina Dubnikova and Assa Lifshitz
Chapter 7. Challenges in the computation of rate constants for lignin model compounds
Ariana Beste and A. C. Buchanan, III
Chapter 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds
Wang Baojun, Zhang Riguang, and Ling Lixia
Chapter 9. Ab initio kinetic modeling of free-radical polymerization
Michelle L. Coote
Chapter 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory
Stephen F. Nelson, and Jack R. Pladziewicz
About the author
Herbert Da Costa is currently a principal consultant at
Chem-Innovations LLC and an adjunct professor of chemistry at
Illinois Central College. His research interests include
environmental catalysis and clean energy, nanomaterial design and
synthesis, computational chemistry, and kinetics.
Maohong Fan is Associate Professor at the University of
Wyoming and an adjunct associate professor at the Georgia Institute
of Technology. His research interests include nanomaterial
synthesis and application, green processes for chemical production,
and new approaches to clean energy generation.
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