Rate constant estimation for thermal reactions
Subtitle: methods and applications
By: edited by Herbert DaCosta, Maohong Fan
Publisher: Wiley
Published: 2012
Place of publication: Hoboken, N.J
Language: eng
ISBN-13: 9780470582305
Subjects: Effect of temperature on; Numerical calculations; SCIENCE / Life Sciences / Biochemistry; Mathematics; Thermochemistry; Chemical kinetics
Description: "This book provides an overview of the latest computational approaches to estimate rate constants for thermal reactions. It addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples, and 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"--
Notes: Includes bibliographical references and index.
Table of contents: title: Machine generated contents note: Preface Herbert DaCosta 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 Jiri 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.