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Author : Keli Han,Tianshu Chi Publisher : Royal Society of Chemistry Page : 592 pages File Size : 41,7 Mb Release : 2014 Category : Science ISBN : 9781849736503
Reaction Rate Constant Computations by Keli Han,Tianshu Chi Pdf
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 by Herbert DaCosta,Maohong Fan Pdf
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.
Chemistry 2e by Paul Flowers,Richard Langely,William R. Robinson,Klaus Hellmut Theopold Pdf
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.
Modern Methods for Multidimensional Dynamics Computations in Chemistry by Donald L Thompson Pdf
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
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.
A Computational Study of the Chemical Kinetics of Hydrogen Combustion by T. L. Burks Pdf
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).
Computational Methods for Polymers by Masoud Soroush Pdf
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.
A Review of Rate Constants of Selected Reactions of Interest in Re-entry Flow Fields in the Atmosphere by M. H. Bortner Pdf
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.
Computational Modeling in Bioengineering and Bioinformatics by Nenad Filipovic Pdf
Computational Modeling in Bioengineering and Bioinformatics promotes complementary disciplines that hold great promise for the advancement of research and development in complex medical and biological systems, and in the environment, public health, drug design, and so on. It provides a common platform by bridging these two very important and complementary disciplines into an interactive and attractive forum. Chapters cover biomechanics and bioimaging, biomedical decision support system, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, biomedical image processing, analysis and visualization, high performance computing and sports bioengineering. The book's chapters are the result of many international projects in the area of bioengineering and bioinformatics done at the Research and Development Center for Bioengineering BioIRC and by the Faculty of Engineering at the University of Kragujevac, Serbia. Presents recent advances at the crossroads of biomedical engineering and bioinformatics, one of the hottest areas in biomedical and clinical research Discusses a wide range of leading-edge research topics, including biomechanics and bioimaging, biomedical decision support systems, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, amongst others Includes coverage of biomechanical, bioengineering and computational methods of treatment and diagnosis
Practical Aspects of Computational Chemistry II by Jerzy Leszczynski,Manoj Shukla Pdf
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Improved Methods Or Reaction Path Calculations in Chemical Dynamics and Rate Constants' Calculations Or Reactions of OH with Alkanes by Vasilios S. Melissas Pdf
René P. Schwarzenbach,Philip M. Gschwend,Dieter M. Imboden
Author : René P. Schwarzenbach,Philip M. Gschwend,Dieter M. Imboden Publisher : John Wiley & Sons Page : 1329 pages File Size : 52,5 Mb Release : 2005-06-24 Category : Science ISBN : 9780471743996
Environmental Organic Chemistry by René P. Schwarzenbach,Philip M. Gschwend,Dieter M. Imboden Pdf
Environmental Organic Chemistry focuses on environmental factors that govern the processes that determine the fate of organic chemicals in natural and engineered systems. The information discovered is then applied to quantitatively assessing the environmental behaviour of organic chemicals. Now in its 2nd edition this book takes a more holistic view on physical-chemical properties of organic compounds. It includes new topics that address aspects of gas/solid partitioning, bioaccumulation, and transformations in the atmosphere. Structures chapters into basic and sophisticated sections Contains illustrative examples, problems and case studies Examines the fundamental aspects of organic, physical and inorganic chemistry - applied to environmentally relevant problems Addresses problems and case studies in one volume
Calculations in Chemical Kinetics for Undergraduates by Eli Usheunepa Yunana Pdf
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.
Collision Theory and Statistical Theory of Chemical Reactions by S. G. Christov Pdf
Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.
