Rate Constant Calculation for Thermal Reactions: Methods and Applications

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9780470582305: Rate Constant Calculation for Thermal Reactions: Methods and Applications
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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.

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A comprehensive overview of cutting-edge computationalapproaches to estimating rate constants for thermal reactions andtheir applications

When modeling and simulating chemical reactions, researchers areoften forced to choose between using time-consuming but moreaccurate techniques or faster but less precise approaches. RateConstant Calculation for Thermal Reactions: Methods andApplications covers both, showing how different methods can be usedacross a range of different applications.

Including coverage of the theories behind the assortedfirst-principle and approximation methods that have emerged overthe last twenty years examined by major leaders in the field, thebook provides detailed examples of the numerous applications ofthese theories to a wide variety of basic and applied researchareas. These include the study of fuel combustion, unimolecular andbimolecular reactions, liquid solutions, polymerization, and manymore.

A valuable resource for anyone in academia or industry workingin physical chemistry, chemical engineering, or relatedfields—such as fuel and automotive sciences—RateConstant Calculation for Thermal Reactions makes computationalapproaches to thermal reaction theory accessible by tying themdirectly to real-world applications.

About the Author:

Herbert DaCosta is currently a principal consultant atChem-Innovations LLC and an adjunct professor of chemistry atIllinois Central College. His research interests includeenvironmental catalysis and clean energy, nanomaterial design andsynthesis, computational chemistry, and kinetics.

Maohong Fan is Associate Professor at the University ofWyoming and an adjunct associate professor at the Georgia Instituteof Technology. His research interests include nanomaterialsynthesis and application, green processes for chemical production,and new approaches to clean energy generation.

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Book Description John Wiley and Sons Ltd, United States, 2012. Hardback. Condition: New. New. Language: English . Brand New Book. 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. Seller Inventory # AAH9780470582305

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Book Description John Wiley and Sons Ltd, United States, 2012. Hardback. Condition: New. New. Language: English . Brand New Book. 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. Seller Inventory # AAH9780470582305

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Book Description John Wiley and Sons Ltd, United States, 2012. Hardback. Condition: New. New. Language: English . This book usually ship within 10-15 business days and we will endeavor to dispatch orders quicker than this where possible. Brand New Book. 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. Seller Inventory # BTE9780470582305

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