Reaction Rate Theory and Rare Events Book

Reaction Rate Theory and Rare Events

  • Author : Baron Peters
  • Publisher : Elsevier
  • Release Date : 2017-03-22
  • Genre: Technology & Engineering
  • Pages : 634
  • ISBN 10 : 9780444594709

Reaction Rate Theory and Rare Events Book Description :

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

Advances in Quantum Systems in Chemistry  Physics  and Biology Book

Advances in Quantum Systems in Chemistry Physics and Biology

  • Author : Liliana Mammino
  • Publisher : Springer Nature
  • Release Date : 2020-02-05
  • Genre: Science
  • Pages : 469
  • ISBN 10 : 9783030349417

Advances in Quantum Systems in Chemistry Physics and Biology Book Description :

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

Kinetics and Thermodynamics of Multistep Nucleation and Self Assembly in Nanoscale Materials Book

Kinetics and Thermodynamics of Multistep Nucleation and Self Assembly in Nanoscale Materials

  • Author : Gregoire Nicolis
  • Publisher : John Wiley & Sons
  • Release Date : 2012-05-22
  • Genre: Science
  • Pages : 339
  • ISBN 10 : 9781118167830

Kinetics and Thermodynamics of Multistep Nucleation and Self Assembly in Nanoscale Materials Book Description :

The Advances in Chemical Physics series—the cutting edge of research in chemical physics The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series presents contributions from internationally renowned chemists and serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Kinetics and thermodynamics of fluctuation-induced transitions in multistable systems (G. Nicolis and C. Nicolis) Dynamical rare event simulation techniques for equilibrium and nonequilibrium systems (Titus S. van Erp) Confocal depolarized dynamic light scattering (M. Potenza, T. Sanvito, V. Degiorgio, and M. Giglio) The two-step mechanism and the solution-crystal spinodal for nucleation of crystals in solution (Peter G. Vekilov) Experimental studies of two-step nucleation during two-dimensional crystallization of colloidal particles with short-range attraction (John R. Savage, Liquan Pei, and Anthony D. Dinsmore) On the role of metastable intermediate states in the homogeneous nucleation of solids from solution (James F. Lutsko) Effects of protein size on the high-concentration/low-concentration phase transition (Patrick Grosfils) Geometric constraints in the self-assembly of mineral dendrites and platelets (John J. Kozak) What can mesoscopic level in situ observations teach us about kinetics and thermodynamics of protein crystallization? (Mike Sleutel, Dominique Maes, and Alexander Van Driessche) The ability of silica to induce biomimetic crystallization of calcium carbonate (Matthias Kellermeier, Emilio Melero-GarcÍa, Werner Kunz, and Juan Manuel GarcÍa-Ruiz)

Rare Event Simulation using Monte Carlo Methods Book

Rare Event Simulation using Monte Carlo Methods

  • Author : Gerardo Rubino
  • Publisher : John Wiley & Sons
  • Release Date : 2009-03-18
  • Genre: Mathematics
  • Pages : 278
  • ISBN 10 : 047074541X

Rare Event Simulation using Monte Carlo Methods Book Description :

In a probabilistic model, a rare event is an event with a very small probability of occurrence. The forecasting of rare events is a formidable task but is important in many areas. For instance a catastrophic failure in a transport system or in a nuclear power plant, the failure of an information processing system in a bank, or in the communication network of a group of banks, leading to financial losses. Being able to evaluate the probability of rare events is therefore a critical issue. Monte Carlo Methods, the simulation of corresponding models, are used to analyze rare events. This book sets out to present the mathematical tools available for the efficient simulation of rare events. Importance sampling and splitting are presented along with an exposition of how to apply these tools to a variety of fields ranging from performance and dependability evaluation of complex systems, typically in computer science or in telecommunications, to chemical reaction analysis in biology or particle transport in physics. Graduate students, researchers and practitioners who wish to learn and apply rare event simulation techniques will find this book beneficial.

Molecular Kinetics in Condensed Phases Book

Molecular Kinetics in Condensed Phases

  • Author : Ron Elber
  • Publisher : John Wiley & Sons
  • Release Date : 2020-01-28
  • Genre: Science
  • Pages : 288
  • ISBN 10 : 9781119176770

Molecular Kinetics in Condensed Phases 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.

Computer Simulations in Condensed Matter  From Materials to Chemical Biology Book

Computer Simulations in Condensed Matter From Materials to Chemical Biology

  • Author : Mauro Ferrario
  • Publisher : Springer
  • Release Date : 2007-03-09
  • Genre: Science
  • Pages : 712
  • ISBN 10 : 9783540352730

Computer Simulations in Condensed Matter From Materials to Chemical Biology Book Description :

This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Modeling and Simulation of Heterogeneous Catalytic Reactions Book

Modeling and Simulation of Heterogeneous Catalytic Reactions

  • Author : Olaf Deutschmann
  • Publisher : John Wiley & Sons
  • Release Date : 2013-09-18
  • Genre: Science
  • Pages : 370
  • ISBN 10 : 9783527639885

Modeling and Simulation of Heterogeneous Catalytic Reactions Book Description :

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.

Advances in Chemical Physics Book

Advances in Chemical Physics

  • Author : Stuart A. Rice
  • Publisher : Wiley
  • Release Date : 2014-04-28
  • Genre: Science
  • Pages : 304
  • ISBN 10 : 1118755774

Advances in Chemical Physics Book Description :

The cutting edge of research in chemical physics Each volume of the Advances in Chemical Physics series discusses aspects of the state of diverse subjects in chemical physics and related fields, with chapters written by top researchers in the field. Reviews published in Advances in Chemical Physics are typically longer than those published in journals, providing the space needed for readers to fully grasp the topic, including fundamentals, latest discoveries, applications, and emerging avenues of research. Volume 155 explores: Modeling viral capsid assembly Charges at aqueous interfaces, including the development of computational approaches in direct contact with the experiment Theory and simulation advances in solute precipitate nucleation A computational viewpoint of water in the liquid state Construction of energy functions for lattice heteropolymer models, including efficient encodings for constraint satisfaction programming and quantum annealing Advances in Chemical Physics is ideal for introducing novices to topics in chemical physics and serves as the perfect supplement to any advanced graduate class devoted to its study. The series also provides the foundation needed for more experienced researchers to advance research studies.

Simulating Enzyme Reactivity Book

Simulating Enzyme Reactivity

  • Author : Inaki Tunon
  • Publisher : Royal Society of Chemistry
  • Release Date : 2016-11-16
  • Genre: Science
  • Pages : 535
  • ISBN 10 : 9781782626831

Simulating Enzyme Reactivity Book Description :

The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.

Chemical Kinetics Book

Chemical Kinetics

  • Author : Luis G Arnaut
  • Publisher : Elsevier
  • Release Date : 2006-12-21
  • Genre: Science
  • Pages : 562
  • ISBN 10 : 0080469345

Chemical Kinetics Book Description :

Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses. * Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations * Of special interest to Industrial Chemistry and Biochemistry

Classical and Quantum Dynamics in Condensed Phase Simulations Book

Classical and Quantum Dynamics in Condensed Phase Simulations

  • Author : Bruce J Berne
  • Publisher : World Scientific
  • Release Date : 1998-06-17
  • Genre: Science
  • Pages : 880
  • ISBN 10 : 9789814496056

Classical and Quantum Dynamics in Condensed Phase Simulations 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. Contents:Barrier Crossing: Classical Theory of Rare but Important Events (D Chandler)Monte Carlo Simulations (D Frenkel)Molecular Dynamics Methods for the Enhanced Sampling of Phase Space (B J Berne)Constrained and Nonequilibrium Molecular Dynamics (G Ciccotti & M Ferrario)From Erying to Kramers: Computation of Diffusive Barrier Crossing Rates (M J Ruiz-Montero)Monte Carlo Methods for Sampling of Rare Event States (W Janke)Proton Transfer in Ice (D Marx)Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions (H Jónsson et al.)RAW Quantum Transition State Theory (G Mills et al.)Dynamics of Peptide Folding (R Elber et al.)Theoretical Studies of Activated Processes in Biological Ion Channels (B Roux & S Crouzy)The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations (W H Miller)Tunnel

Reaction In Condensed Phases Book

Reaction In Condensed Phases

  • Author : Henry Eyring
  • Publisher : Elsevier
  • Release Date : 2012-12-02
  • Genre: Science
  • Pages : 816
  • ISBN 10 : 9780323142397

Reaction In Condensed Phases Book Description :

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.

Statistical Mechanics  Theory and Molecular Simulation Book
Score: 5
From 3 Ratings

Statistical Mechanics Theory and Molecular Simulation

  • Author : Mark Tuckerman
  • Publisher : OUP Oxford
  • Release Date : 2010-02-11
  • Genre: Science
  • Pages : 720
  • ISBN 10 : 0191523461

Statistical Mechanics Theory and Molecular Simulation Book Description :

Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

Introduction to Rare Event Simulation Book

Introduction to Rare Event Simulation

  • Author : James Bucklew
  • Publisher : Springer Science & Business Media
  • Release Date : 2013-03-09
  • Genre: Mathematics
  • Pages : 268
  • ISBN 10 : 9781475740783

Introduction to Rare Event Simulation Book Description :

This book presents a unified theory of rare event simulation and the variance reduction technique known as importance sampling from the point of view of the probabilistic theory of large deviations. It allows us to view a vast assortment of simulation problems from a unified single perspective.

Understanding Molecular Simulation Book
Score: 4
From 3 Ratings

Understanding Molecular Simulation

  • Author : Daan Frenkel
  • Publisher : Elsevier
  • Release Date : 2001-10-19
  • Genre: Science
  • Pages : 664
  • ISBN 10 : 0080519989

Understanding Molecular Simulation Book Description :

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Physics Briefs Book

Physics Briefs

  • Author :
  • Publisher :
  • Release Date : 1994
  • Genre: Physics
  • Pages :
  • ISBN 10 : UOM:39015027857302

Physics Briefs Book Description :

Chemical Dynamics in Condensed Phases Book

Chemical Dynamics in Condensed Phases

  • Author : Abraham Nitzan
  • Publisher : Oxford University Press
  • Release Date : 2006-04-06
  • Genre: Science
  • Pages : 719
  • ISBN 10 : 9780198529798

Chemical Dynamics in Condensed Phases Book Description :

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.

Handbook of Materials Modeling Book

Handbook of Materials Modeling

  • Author : Sidney Yip
  • Publisher : Springer Science & Business Media
  • Release Date : 2007-11-17
  • Genre: Science
  • Pages : 2965
  • ISBN 10 : 9781402032868

Handbook of Materials Modeling Book Description :

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.