Modeling of Chemical Reactions

Robert W. Carr (Eds.)978-0-444-51366-3

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. * A solid introduction to kinetics * Material on computational quantum chemistry, an important new area for kinetics * Contains a chapter on construction of mechanisms, an approach only found in this book. Read more… Content: Draft Table of Contents — 1. Thermochemistry (K. Irikura). — 2. Introduction to chemical kinetics (R.W. Carr). — 3. Bimolecular reactions (D.G. Truhlar). — 4. Unimolecular reactions (A.M. Dean). — 5. Aerosols and nanoparticles (M. Zachariah). — 6. Group additivity methods (J.W. Bozzelli). — 7. Quantum chemistry methods (C.F. Melius). — 8. Reaction mechanisms (W. Tsang). — 9. Model development (M.T. Swihart). — 10. Model optimization (M. Frenklach). Abstract: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. * A solid introduction to kinetics * Material on computational quantum chemistry, an important new area for kinetics * Contains a chapter on construction of mechanisms, an approach only found in this book

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Table of contents :
Content:
Advisory Board
Page v

Volumes in the Series
Pages vi-vii

List of Contributors
Page xiii

Preface
Pages xv-xvii

Chapter 1 Introduction Review Article
Pages 1-6
Robert W. Carr

chapter 2 Obtaining Molecular Thermochemistry from Calculations Review Article
Pages 7-42
Karl K. Irikura

Chapter 3 Elements of Chemical Kinetics Review Article
Pages 43-99
Robert W. Carr

Chapter 4 The Kinetics of Pressure-Dependent Reactions Review Article
Pages 101-184
Hans-Heinrich Carstensen, Anthony M. Dean

Chapter 5 Constructing Reaction Mechanisms Review Article
Pages 185-242
Mark T. Swihart

Chapter 6 Optimization of Reaction Models with Solution Mapping Review Article
Pages 243-291
Michael Frenklach, Andrew Packard, Ryan Feeley

Subject Index
Pages 293-297