Rate Constant Calculation for Thermal Reactions

A comprehensive overview of cutting-edge computational approaches to estimating rate constants for thermal reactions and their applications When 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.