Wiley Rate Constant Calculation for Thermal Reactions: Methods and Applications

About the Author Herbert DaCosta 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. Product Description 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. From the Inside Flap A comprehensive overview of cutting-edge computational approaches to estimating rate constants for thermal reactions and their applicationsWhen modeling and simulating chemical reactions, researchers are often forced to choose between using time-consuming but more accurate techniques or faster but less precise approaches. Rate Constant Calculation for Thermal Reactions: Methods and Applications covers both, showing how different methods can be used across a range of different applications.Including coverage of the theories behind the assorted first-principle and approximation methods that have emerged over the last twenty years examined by major leaders in the field, the book provides detailed examples of the numerous applications of these theories to a wide variety of basic and applied research areas. These include the study of fuel combustion, unimolecular and bimolecular reactions, liquid solutions, polymerization, and many more.A valuable resource for anyone in academia or industry working in physical chemistry, chemical engineering, or related fields—such as fuel and automotive sciences—Rate Constant Calculation for Thermal Reactions makes computational approaches to thermal reaction theory accessible by tying them directly to real-world applications. From the Back Cover A comprehensive overview of cutting-edge computational approaches to estimating rate constants for thermal reactions and their applicationsWhen modeling and simulating chemical reactions, researchers are often forced to choose between using time-consuming but more accurate techniques or faster but less precise approaches. Rate Constant Calculation for Thermal Reactions: Methods and Applications covers both, showing how different methods can be used across a range of different applications.Including coverage of the theories behind the assorted first-principle and approximation methods that have emerged over the last twenty years examined by major leaders in the field, the book provides detailed examples of the numerous applications of these theories to a wide variety of basic and applied research areas. These include the study of fuel combustion, unimolecular and bimolecular reactions, liquid solutions, polymerization, and many more.A valuable resource for anyone in aca