Download or read book Molecular Kinetics in Condensed Phases written by Ron Elber and published by John Wiley & Sons. This book was released on 2020-02-10 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2006-04-06 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.
Download or read book Reaction In Condensed Phases written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 817 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry: An Advanced Treatise: Reactions in Condensed Phases, Volume VII, deals with reactions in condensed phases. The purpose of this treatise is to present a comprehensive treatment of physical chemistry for advanced students and investigators in a reasonably small number of volumes. An attempt has been made to include all important topics in physical chemistry together with borderline subjects which are of particular interest and importance. The book begins by discussing the basic principles of reaction rates in solution. This is followed by separate chapters on estimating the rate parameters of elementary reactions; the use of correlation diagrams to interpret organic reactions; perturbation of reaction rates by substituents; and inorganic reactions. Subsequent chapters cover the important field of free radicals, including chain reactions and solvent effects; heterogeneous catalysis; various types of surface reactions; surface annealing; electron reactions; nucleation; and radiation chemistry. The book presents a broad picture of current developments in reaction rates in condensed phases in a form accessible to all students of chemical kinetics. This treatment, by experts in widely different areas, will hopefully meet many student needs and provide a useful overview for all.
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford Graduate Texts. This book was released on 2018 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed 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. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.
Download or read book Theoretical Studies of Chemical Kinetics and Dynamics in Condensed Phases and Gases written by Rui Lai and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical models have brought unprecedented views of chemical kinetics and dynamics. This dissertation presents the results of theoretical and computational studies on several molecular systems: enzyme reactions in aqueous solution and charged molecules (ions) mobility in He and N2 gases.
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Reactions in Condensed Phases written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2003 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reactions in Condensed Phases - Kinetics & Thermodynamics
Download or read book Research in Chemical Kinetics written by Bozzano G Luisa and published by Elsevier. This book was released on 2012-12-02 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research in Chemical Kinetics, Volume 1 focuses on authoritative review articles on a wide range of developing topics in the kinetics of gaseous and condensed phases. The selection first elaborates on gas-phase kinetics of free radicals studied by pulse radiolysis combined with time-resolved infrared diode laser spectroscopy and solid/liquid reactions of environmental significance. Discussions focus on coprecipitation of phosphate with calcite, reactions of silica and quartz, infrared spectroscopy of free radicals, and kinetics of methyl radicals. The book then examines the collision energy dependence of reaction cross sections and photoelectrochemical dynamics, including organometallic photoelectrochemistry and photofragmentation voltammetry, contrasting reactivity of ion radical excited states, photoelectrochemical reaction mechanisms, and experimental methods. The publication tackles collisional electronic energy transfer in CN free radicals, photo-ion imaging techniques and future directions in reactive scattering, and photoelectrochemical dynamics. Topics include photoelectrochemical reaction mechanisms, photoelectrochemical measurement of quantum yields, photofragment translational spectroscopy, and velocity distributions. The selection is a valuable reference for researchers interested in the kinetics of gaseous and condensed phases.
Download or read book Expanding the Space time Resolution of Molecular Dynamics Studies of Condensed Phases for Ionic Liquids Polymers and Bio molecules written by Chang Yun Son and published by . This book was released on 2017 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulations have grown rapidly, providing molecular details to understand the mechanisms of biomolecular processes and the design principles of materials properties, which can ul- timately foster new experiments to investigate with better understanding of the underlying physics. Recent development of new hardware architectures for massive parallel computing and new simulation techniques vastly extended the scope of computational studies in chemistry, physics, biology and materials science. However, a brute-force simulation studies of condensed phase systems with large number of atoms are still challenging due to the complexity of these systems, which requires essentially multi-scale approach in both time and space domains. In this dissertation, we study a wide range of complex condensed phase systems -- ranging from ionic liquids (ILs), polymers, bio-mimicking surfactants and biomolecular proton pumps -- with the state of art hardware architectures including the use of graphical processing units (GPUs) and simulation algorithms such as metadynamics and Markov state models. We have developed a general framework to build a first-principles, non-polarizable united atom force fields, which provides accurate and cost-effective description of neat ILs, ionic liquid crystals and polymer/IL mixtures that are in excellent agreement to the experiments without any implicit parametrization. Extensive unrestrained MD simulations are performed to characterize the self-assembly of synthetic six-tailed amphiphiles, which aided the struc- tural assignment of the liquid crystalline phases observed with small angle X-ray scattering experiments. Lastly, we investigate the hydration level change in an internal cavity of the transmembrane protein cy- tochrome c oxidase (CcO), an enzyme that generates proton concentration gradient across membrane. The computed energetic and kinetic features for the cavity wetting transition suggest that reversible hydration level change of the cavity can be a key factor that regulates the branching of proton transfer events and therefore contributes to the vectorial efficiency of proton transport. The studies in this dissertation highlight how one can incorporate recent advances of computational chemistry to expand the molecular understanding in complex systems to a space-time resolution that was unreachable in the past.
Download or read book Reaction Dynamics in Clusters and Condensed Phases written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.
Download or read book Handbook of Condensed Phase Chemistry written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2011 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: In chemistry, condensed phases are both liquid and solid state. Gas and condensed phases are different in many parameters. Papers on chemical reactions in solid and liquid phases are collected in this volume, homogeneous and heterogeneous processes are discussed. Special attention paid to effects of metals and their oxides on the tribological characteristics of the composites, behaviour of polyurethanes in biological media, behaviour of some solid oxides irradiated in different media, nanotechnology in polymer coatings, structural peculiarities of polymers and co-polymers, radical polymerisation and co-polymerisation PMR and NMR structural characteristics of different compounds, synthesis of new polyfunctional polymers, synthesis and investigation of properties of natural and synthetic polymers and co-polymers, polymer coatings and films, investigation of oligosulfons properties, macrokinetic mechanism of biodegradation of polymers, polyazomethine-esters based on a new aromatic dialdehydes, the influence of polyazomethines on physicomechanical properties of polymers, the possibility of use of embolising preparates for chemoemobolisation, some important parameters for control of proteolytic reaction on wool, kinetics and mechanism enzymatic degradation of chitosan, polymers as natural nanocomposites (the geometry of intercomponent interactions, the comparative analysis of reinforcement mechanisms, thermophysical properties, the stress concentration and strength, molecular mobility level in polymers, elasticity modulus and polymer chains tightness), biomimetic oxidation, biocide and toxicological characteristics, synthesis and study of phenol-formaldehyde type of polymers, modern basalt fibrous materials and basalt fibre based polymeric composites, etc. Papers on degradation of polymers and recycling of polymers are presented in this volume as well. We would like to remind that processing of waste products is very important, but for example in Russia only 1.5% of waste products is being processed, in Germany -- 60%, in Denmark and Switzerland -- 80%, in Japan -- 85-88%. Ideally, 100% of waste products should be used again after processing.
Download or read book Physico Chemical Phenomena in Thin Films and at Solid Surfaces written by and published by Elsevier. This book was released on 2007-06-07 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is devoted to the consideration of the different processes taking place in thin films and at surfaces. Since the most important physico-chemical phenomena in such media are accompanied by the rearrangement of an intra- and intermolecular coordinates and consequently a surrounding molecular ensemble, the theory of radiationless multi-vibrational transitions is used for its description. The second part of the book considers the numerous surface phenomena. And in the third part is described the preparation methods and characteristics of different types of thin films. Both experimental and theoretical descriptions are represented. Media rearrangement coupled with the reagent transformation largely determines the absolute value and temperature dependence of the rate constants and other characteristics of the considered processes. These effects are described at the atomic or molecular level based on the multi-phonon theory, starting from the first pioneering studies through to contemporary studies.A number of questions are included at the end of many chapters to further reinforce the material presented. · Unified approach to the description of numerous physico-chemical phenomena in different materials· Based on the pioneering research work of the authors· Explantion of a variety of experimental observations· Material is presented at two levels of complexity for specialists and non-specialists · Identifies existing and potential applications of the processes and phenomena · Includes questions at the end of some chapters to further reinforce the material discussed
Download or read book Towards the Understanding of Molecular Properties in Condensed Phases from Computer Simulations and Quantum Mechanical Calculations written by Yaoquan Tu and published by . This book was released on 2002 with total page 21 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Energetics written by José A. Martinho Simões and published by Oxford University Press. This book was released on 2008-07-14 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers a broad discussion of the concepts required to understand the thermodynamic stability of molecules and bonds and a description of the most important condensed-phase techniques that have been used to obtain that information. Above all, this book attempts to provide useful guidelines on how to choose the "best" data and how to use it to understand chemistry. Although the book assumes some basic knowledge on physical-chemistry, it has been written in a "textbook" style and most topics are addressed in a way that is accessible to advanced undergraduate students. Many examples are given throughout the text, involving a variety of molecules. This text will provide a good starting point for those who wish to initiate in the field or simply to understand how to assess, to estimate, and to use thermochemical data. It will therefore appeal to a broad range of practicing chemists and particularly to those interested in energetics-structure-reactivity relationships.
Download or read book The Theory of Kinetics written by R.G. Compton and published by Elsevier. This book was released on 2012-12-02 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Theory of Kinetics covers the practice and theory of kinetics and the kinetics of inorganic and organic reactions in gaseous and condensed phases and at interfaces. This text is composed of five chapters and starts with a review of the kinetic characterization of complex reaction systems. The succeeding chapter describes the formal and radical kinetics, as well as the energy factor in chain reactions. These topics are followed by a survey of the theory of the kinetics of elementary gas phase reactions and the unimolecular reaction of activated chemical species. The discussion then shifts to the general properties, reactions, and the theory of elementary reactions in solution. The last chapter examines the theory of kinetics of solid-state reactions. This book is of great value to physical, inorganic, and organic chemists.
Download or read book Liquid Phase Reaction Rate Constants written by E. T. Denisov and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 782 pages. Available in PDF, EPUB and Kindle. Book excerpt: The past 25 years in chemical kinetics have seen major advances in studyiqg the mechanisms of complex chemical re actions, in particular free radical reactions. Many differ ent methods have been developed for quantitative studies of elementary chemical reactions. Thousands of rate constants have been measured, for hundreds of diverse chemical reac tions. It is becoming more and more difficult for the chemist to orient himself in the voluminous and rapidly growing liter ature of chemical reaction kinetics. This leads to major expenditures of time in searching out, collecting. and eval uating quantitative kinetic data; to unnecessary repetition (duplication) of research; and to a situation in which the rich material already accumulated in the field of chemical kinetics is very often not fully utilized in comparing, interpreting, and analyzing new experimental data. There is a pressing need for the creation of a series of handbooks on reaction rate constants. Such work was begun several years ago at the initiative of V. N. Kondrat'ev, and is now going forward under his direction at the Institute of Chemical Physics of the USSR Academy of Sciences. This book is devoted to liquid-phase, homolytic reactions. Part One contains data on monomolecular reactions in which molecules decompose to form radicals, as well as data on bi molecular and trimolecular reactions that form free radicals.
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.