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Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 0306469499
Category : Science
Languages : en
Pages : 314
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Book Description
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 0306469499
Category : Science
Languages : en
Pages : 314
Get Book Here
Book Description
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author: Ron Elber
Publisher: John Wiley & Sons
ISBN: 1119176778
Category : Science
Languages : en
Pages : 289
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Book Description
A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.
Author: Elliot R. Bernstein
Publisher: Oxford University Press
ISBN: 0195090047
Category : Science
Languages : en
Pages : 272
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Book Description
This work covers important new developments since 1990 in the area of cluster chemistry. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions and ionic reactions.
Author: Robert C. Brown
Publisher: John Wiley & Sons
ISBN: 1119417570
Category : Science
Languages : en
Pages : 426
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Book Description
A comprehensive examination of the large number of possible pathways for converting biomass into fuels and power through thermochemical processes Bringing together a widely scattered body of information into a single volume, this book provides complete coverage of the many ways that thermochemical processes are used to transform biomass into fuels, chemicals and power. Fully revised and updated, this new edition highlights the substantial progress and recent developments that have been made in this rapidly growing field since publication of the first edition and incorporates up-to-date information in each chapter. Thermochemical Processing of Biomass: Conversion into Fuels, Chemicals and Power, 2nd Edition incorporates two new chapters covering: condensed phased reactions of thermal deconstruction of biomass and life cycle analysis of thermochemical processing systems. It offers a new introductory chapter that provides a more comprehensive overview of thermochemical technologies. The book also features fresh perspectives from new authors covering such evolving areas as solvent liquefaction and hybrid processing. Other chapters cover combustion, gasification, fast pyrolysis, upgrading of syngas and bio-oil to liquid transportation fuels, and the economics of thermochemically producing fuels and power, and more. Features contributions by a distinguished group of European and American researchers offering a broad and unified description of thermochemical processing options for biomass Combines an overview of the current status of thermochemical biomass conversion as well as engineering aspects to appeal to the broadest audience Edited by one of Biofuels Digest’s "Top 100 People" in bioenergy for six consecutive years Thermochemical Processing of Biomass: Conversion into Fuels, Chemicals and Power, 2nd Edition will appeal to all academic researchers, process chemists, and engineers working in the field of biomass conversion to fuels and chemicals. It is also an excellent book for graduate and advanced undergraduate students studying biomass, biofuels, renewable resources, and energy and power generation.
Author: Niels E. Henriksen
Publisher: Oxford University Press, USA
ISBN: 0199203865
Category : Science
Languages : en
Pages : 391
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Book Description
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
Author:
Publisher: EduGorilla Community Pvt. Ltd.
ISBN: 9368178720
Category :
Languages : en
Pages : 681
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Book Description
Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881
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Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author: A. M. Kuznet︠s︡ov (dokt. fiz.-mat. nauk.)
Publisher: EPFL Press
ISBN: 9782880743796
Category : Charge transfer
Languages : en
Pages : 284
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Book Description
Author: Antonio Laganà
Publisher: Springer Science & Business Media
ISBN: 9781402020544
Category :
Languages : en
Pages : 524
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Book Description
Author: Andrzej Plonka
Publisher: Springer Science & Business Media
ISBN: 3642933262
Category : Science
Languages : en
Pages : 158
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Book Description
These notes on the use of one particular form of the time-dependent rate constant to describe the reaction patterns in condensed media have been put together primarily to encourage chemists to try and accept this new way of experimental data treatment. A number of applications is shown and interpretative aspects are discussed. Emphasized are the problems that need to be currently solved. Some of them are also of current interest in condensed phase physics from which the chemical kinetics benefits a great deal. It was inevitable that the choice of subject matter from both rapidly expanding fields and its form of pre sentation reflect to some extent the author's own interests and some important topics are treated briefly or even omitted. Fully recognizing this, I would like to acknowledge with gratitude the contributions to the subject of all my coworkers in the Laboratories of Lodz, Detroit Mi, MUlheim/Ruhr, and Houston Tx, and of those who helped me in preparing this text. Dr. Wlodzi~ierz Lefik and my son WojciecQ recalculated most of the experimental results, Mrs. Aleksandra Karczewska redrew all the figures. Special thanks go to my wife Ewa for her invaluable assistance in all works and for the final form of the text. AP Lodz, February 1986 CONTENTS 1. Introduction 1 2. Reaction kinetics of species trapped in glassy matrices 6 Excess electrons (6): Post-irradiated decay (6). Spectral relaxation (11). Photostimulated decay (15). Photostimu lated conversion into trapped hydrogen atoms (17). Radio luminescence kinetics (21).
