Reaction Rate Constant Computations
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Reaction Rate Constant Computations
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Author : Keli Han
language : en
Publisher: Royal Society of Chemistry
Release Date : 2014
Reaction Rate Constant Computations written by Keli Han and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Science categories.
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
Rate Constant Calculation For Thermal Reactions
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Author : Herbert DaCosta
language : en
Publisher: John Wiley & Sons
Release Date : 2011-12-28
Rate Constant Calculation For Thermal Reactions written by Herbert DaCosta and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-28 with Science categories.
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.
Calculations In Chemical Kinetics For Undergraduates
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Author : Eli Usheunepa Yunana
language : en
Publisher: CRC Press
Release Date : 2022-06-15
Calculations In Chemical Kinetics For Undergraduates written by Eli Usheunepa Yunana and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-15 with Science categories.
Calculations in Chemical Kinetics for Undergraduates aims to restore passion for problem solving and applied quantitative skills in undergraduate chemistry students. Avoiding complicated chemistry jargon and providing hints and step wise explanations in every calculation problem, students are able to overcome their fear of handling mathematically applied problems in physical chemistry. This solid foundation in their early studies will enable them to connect fundamental theoretical chemistry to real experimental applications as graduates. Additional Features Include: Contains quantitative problems from popular physical chemistry references. Provides step by step explanations are given in every calculation problem. Offers hints to certain problems as "points to note" to enable student comprehension. Includes solutions for all questions and exercises. This book is a great resource for undergraduate chemistry students however, the contents are rich and useful to even the graduate chemist that has passion for applied problems in physical chemistry of reaction Kinetics.
A Review Of Rate Constants Of Selected Reactions Of Interest In Re Entry Flow Fields In The Atmosphere
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Author : M. H. Bortner
language : en
Publisher:
Release Date : 1969
A Review Of Rate Constants Of Selected Reactions Of Interest In Re Entry Flow Fields In The Atmosphere written by M. H. Bortner and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1969 with Activity coefficients categories.
The major reactions normally encountered in flow field-re-entry calculations for the oxygen nitrogen system are reviewed and a rate constant value for each reaction is recommended. Collisional ionization processes, charge exchange reactions and attachment-detachment reactions are included. In all, over twenty forward and reverse reactions are reviewed. Additionally, a large number of rate constant values for reactions which also effect flow field calculations are given.
A Computational Study Of The Chemical Kinetics Of Hydrogen Combustion
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Author : T. L. Burks
language : en
Publisher:
Release Date : 1981
A Computational Study Of The Chemical Kinetics Of Hydrogen Combustion written by T. L. Burks and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1981 with Chemical kinetics categories.
A set of elementary reactions and their corresponding rate coefficients has been assembled to describe the homogeneous H2-O2 reaction system over the temperature range 300-3000 K. The reaction mechanism was drawn together assuming that H2-O2 reactive mixtures could be adequately described in terms of self-consistent, thermal distributions of electronically neutral, ground-state reactants, intermediates and products. The resulting time-dependent ordinary differential equations describing the system were integrated assuming various initial pressures, temperatures and initial concentrations of reactants and diluents. The computed results have been compared with experimentally observed induction times, second explosion limits, the rate of reaction above the second explosion limit and the temporal behavior of reaction species. The good agreement between the computational and experimental results attests to the accuracy of the assembled mechanism in its description of the homogeneous reaction system and supports the validity of the set of associated rate coefficients for the elementary reactions of the mechanism over a broad range of reaction conditions. (Author).
Reaction Rate Theory And Rare Events
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Author : Baron Peters
language : en
Publisher: Elsevier
Release Date : 2017-03-22
Reaction Rate Theory And Rare Events written by Baron Peters and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-22 with Technology & Engineering categories.
Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises
Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2006
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Computers categories.
There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Author : Donald L Thompson
language : en
Publisher: World Scientific
Release Date : 1998-04-15
Modern Methods For Multidimensional Dynamics Computations In Chemistry written by Donald L Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-04-15 with Science categories.
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field. The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other “novices” who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field. Contents:Computational Methods for Polyatomic Bimolecular Reactions (G C Schatz et al.)Nonadiabatic Dynamics (J C Tully)Methods for Gas-Surface Scattering (B Jackson)Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena (I Benjamin)Direct Dynamics Simulations of Reactive Systems (K Bolton et al.)Mapping Multidimensional Intramolecular Dynamics Using Frequency Analysis (J von Milczewski & T Uzer)Quantum Generalized Langevin Equation Approach to Multidimensional Dynamics (H K McDowell)Quantum Molecular Dynamics Simulations of Processes in Large Clusters: Methods and Applications (R B Gerber et al.)Theoretical Investigations of Chemical and Physical Processes Under Matrix Isolation Conditions (L M Raff)Macromolecular Dynamics (R V Stanton et al.)Molecular Dynamics Simulations of Carbohydrate Solvation (J W Brady)Computational Simulation and Modeling of Molecular-Based Materials (B G Sumpter et al.)Molecular Simulation of Detonation (B M Rice)Monte Carlo Methods in Chemistry: A Tutorial (J D Doll & D L Freeman)Monte Carlo Methods for Rate Processes (A J Marks)Testing the Accuracy of Practical Semiclassical Methods: Variational Transition State Theory with Optimized Multidimensional Tunneling (T C Allison & D G Truhlar)A Multidimensional Semiclassical Approach for Treating Tunneling Within Classical Trajectory Simulations (Y Guo & D L Thompson) Readership: Researchers in chemical dynamics. Keywords:Molecular Dynamics;Monte Carlo;Molecular Simulations;Classical Trajectories;Chemical Reactions;Molecular Scattering;Electronic Non-Adiabatic Processes;Detonation;Solvation;Interfacial Phenomena;Liquids;Macromolecules;Carbohydrates;Reaction Rates;Tunneling;Semiclassical Mechanics;Materials;Matrix Isolation;Diffusion;Time-Dependent Quantum Mechanics;Direct Dynamics
The Elements Of Chemical Kinetics And Reactor Calculations A Self Paced Approach
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Author : H. Scott Fogler
language : en
Publisher: Prentice Hall
Release Date : 1974
The Elements Of Chemical Kinetics And Reactor Calculations A Self Paced Approach written by H. Scott Fogler and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1974 with Science categories.
Primarily aimed at the junior - senior level student in chemical engineering.
Chemistry 2e
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Author : Paul Flowers
language : en
Publisher:
Release Date : 2019-02-14
Chemistry 2e written by Paul Flowers and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-14 with Chemistry categories.
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.