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Statistical Mechanics Theory and Molecular Simulation

Statistical Mechanics  Theory and Molecular Simulation Author Mark Tuckerman
ISBN-10 0191523461
Release 2010-02-11
Pages 720
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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.

Statistical Mechanics Theory and Molecular Simulation

Statistical Mechanics  Theory and Molecular Simulation Author Mark Tuckerman
ISBN-10 9780198525264
Release 2010-02-11
Pages 696
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By uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.

Statistical Mechanics

Statistical Mechanics Author Mark Edward Tuckerman
ISBN-10 OCLC:746294957
Release 2010
Pages 696
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This work 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. It also covers important topics such as free-energy calculations, linear-response theory and critical phenomena.

Understanding Molecular Simulation

Understanding Molecular Simulation Author Daan Frenkel
ISBN-10 0080519989
Release 2001-10-19
Pages 664
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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.

Statistical Mechanics of Nonequilibrium Liquids

Statistical Mechanics of Nonequilibrium Liquids Author Denis J. Evans
ISBN-10 9781483260457
Release 2013-10-22
Pages 316
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Statistical Mechanics of Nonequilibrium Liquids deals with theoretical rheology. The book discusses nonlinear response of systems and outlines the statistical mechanical theory. In discussing the framework of nonequilibrium statistical mechanics, the book explains the derivation of a nonequilibrium analogue of the Gibbsian basis for equilibrium statistical mechanics. The book reviews the linear irreversible thermodynamics, the Liouville equation, and the Irving-Kirkwood procedure. The text then explains the Green-Kubo relations used in linear transport coefficients, the linear response theory, the isothermal linear response theory, as well as the equivalence of thermostatted linear responses. The book also describes how thermostatted linear mechanical response of many-body systems can be related to equilibrium fluctuations. The text explains the procedure for calculating the linear Navier-Stokes transport coefficients through computer simulation algorithms. The book also discusses the van Kampen objection to linear response theory, the steady-state fluctuations, and the thermodynamics of steady states. The text will prove valuable for researchers in molecular chemistry, scientists, and academicians involved in advanced physics.

Statistical Mechanics

Statistical Mechanics Author B. Widom
ISBN-10 0521009669
Release 2002-04-18
Pages 170
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This is a 2002 introduction to statistical mechanics, intended for advanced undergraduate or beginning graduate students.

Nonequilibrium Statistical Mechanics

Nonequilibrium Statistical Mechanics Author Robert Zwanzig
ISBN-10 9780195140187
Release 2001-05-17
Pages 222
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This is a presentation of the main ideas and methods of modern nonequilibrium statistical mechanics. It is the perfect introduction for anyone in chemistry or physics who needs an update or background in this time-dependent field. Topics covered include fluctuation-dissipation theorem; linear response theory; time correlation functions, and projection operators. Theoretical models are illustrated by real-world examples and numerous applications such as chemical reaction rates and spectral line shapes are covered. The mathematical treatments are detailed and easily understandable and the appendices include useful mathematical methods like the Laplace transforms, Gaussian random variables and phenomenological transport equations.

Statistical Mechanics of Phase Transitions

Statistical Mechanics of Phase Transitions Author J. M. Yeomans
ISBN-10 9780191589706
Release 1992-05-07
Pages 164
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The book provides an introduction to the physics which underlies phase transitions and to the theoretical techniques currently at our disposal for understanding them. It will be useful for advanced undergraduates, for post-graduate students undertaking research in related fields, and for established researchers in experimental physics, chemistry, and metallurgy as an exposition of current theoretical understanding. - ;Recent developments have led to a good understanding of universality; why phase transitions in systems as diverse as magnets, fluids, liquid crystals, and superconductors can be brought under the same theoretical umbrella and well described by simple models. This book describes the physics underlying universality and then lays out the theoretical approaches now available for studying phase transitions. Traditional techniques, mean-field theory, series expansions, and the transfer matrix, are described; the Monte Carlo method is covered, and two chapters are devoted to the renormalization group, which led to a break-through in the field. The book will be useful as a textbook for a course in `Phase Transitions', as an introduction for graduate students undertaking research in related fields, and as an overview for scientists in other disciplines who work with phase transitions but who are not aware of the current tools in the armoury of the theoretical physicist. - ;Introduction; Statistical mechanics and thermodynamics; Models; Mean-field theories; The transfer matrix; Series expansions; Monte Carlo simulations; The renormalization group; Implementations of the renormalization group. -

The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation Author D. C. Rapaport
ISBN-10 0521825687
Release 2004-04-01
Pages 549
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The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

A Guide to Monte Carlo Simulations in Statistical Physics

A Guide to Monte Carlo Simulations in Statistical Physics Author David P. Landau
ISBN-10 9781316062630
Release 2014-11-13
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Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This fourth edition contains extensive new material describing numerous powerful algorithms not covered in previous editions, in some cases representing new developments that have only recently appeared. Older methodologies whose impact was previously unclear or unappreciated are also introduced, in addition to many small revisions that bring the text and cited literature up to date. This edition also introduces the use of petascale computing facilities in the Monte Carlo arena. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.

Chemical Dynamics in Condensed Phases

Chemical Dynamics in Condensed Phases Author Abraham Nitzan
ISBN-10 9780198529798
Release 2006-04-06
Pages 719
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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.

Nonequilibrium Molecular Dynamics

Nonequilibrium Molecular Dynamics Author Billy D. Todd
ISBN-10 9780521190091
Release 2017-03-16
Pages 352
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Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and how to compute it from basic microscopic principles, and generalized hydrodynamics.

Introduction to Modern Statistical Mechanics

Introduction to Modern Statistical Mechanics Author David Chandler
ISBN-10 0195042778
Release 1987
Pages 274
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"[This] book contains concise explanations of such fundamentals as the connection between measurements and ensemble averages, discussions of equilibrium fluctuations and stability criteria, and the utility of Legendre transforms. It also explores many of the traditional elementary applications of statistical mechanics. Most importantly, it treats the principles and basic methods of time correlation functions (including the fluctuation-dissipation theorem and the Langevin equation), renormalization group theory, Monte Carlo simulations, and liquid structure."--Back cover.

Theory of Simple Liquids

Theory of Simple Liquids Author Jean-Pierre Hansen
ISBN-10 0080455077
Release 2006-02-08
Pages 428
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The third edition of Theory of Simple Liquids is an updated, advanced, but self-contained introduction to the principles of liquid-state theory. It presents the modern, molecular theory of the structural, thermodynamic interfacial and dynamical properties of the liquid phase of materials constituted of atoms, small molecules or ions. This book leans on concepts and methods form classical Statistical Mechanics in which theoretical predictions are systematically compared with experimental data and results from numerical simulations. The overall layout of the book is similar to that of the previous two editions however, there are considerable changes in emphasis and several key additions including: •up-to-date presentation of modern theories of liquid-vapour coexistence and criticality •areas of considerable present and future interest such as super-cooled liquids and the glass transition •the area of liquid metals, which has grown into a mature subject area, now presented as part of the chapter ionic liquids •Provides cutting-edge research in the principles of liquid-state theory •Includes frequent comparisons of theoretical predictions with experimental and simulation data •Suitable for researchers and post-graduates in the field of condensed matter science (Physics, Chemistry, Material Science), biophysics as well as those in the oil industry

Computational Statistical Mechanics

Computational Statistical Mechanics Author W.G. Hoover
ISBN-10 9780444596598
Release 2012-12-02
Pages 330
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Computational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possible examples. Thermodynamics, based on the ideal gas thermometer, is related to Gibb's statistical mechanics through the use of Nosé-Hoover heat reservoirs. These reservoirs use integral feedback to control temperature. The same approach is carried through to the simulation and analysis of nonequilibrium mass, momentum, and energy flows. Such a unified approach makes possible consistent mechanical definitions of temperature, stress, and heat flux which lead to a microscopic demonstration of the Second Law of Thermodynamics directly from mechanics. The intimate connection linking Lyapunov-unstable microscopic motions to macroscopic dissipative flows through multifractal phase-space structures is illustrated with many examples from the recent literature. The book is well-suited for undergraduate courses in advanced thermodynamics, statistical mechanic and transport theory, and graduate courses in physics and chemistry.

Nonequilibrium Gas Dynamics and Molecular Simulation

Nonequilibrium Gas Dynamics and Molecular Simulation Author Iain D. Boyd
ISBN-10 9781107073449
Release 2017-03-23
Pages 400
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"The book is divided into two parts based on the overall goals, with the first part focusing on fundamental considerations, and the second part dedicated to describing computer simulation methods. The first section covers three different areas: (1) kinetic theory, (2) quantum mechanics, and (3) statistical mechanics. Important results from these three areas are then brought together to allow analysis of nonequilibrium processes in a gas based on molecular level considerations. Chapter 1 covers kinetic theory, in which the basic idea is to develop techniques to relate the properties and behavior of particles, representing atoms and molecules, to the fluid mechanical aspects of a gas at the macroscopic level. This requires us to provide a basic definition by what is meant by a particle, and how these particles interact with one another through the mechanism of inter-molecular collisions. This leads us into a discussion of modeling of macroscopic molecular transport processes, such as viscosity and thermal conductivity, that represents one of the first key successes of kinetic theory. We will find that kinetic theory relies on the use of statistical analysis techniques, such as probability density functions, due to the very large volumes of information involved in tracking the behavior of every single particle in a real gas flow"--

Statistical Mechanics Algorithms and Computations

Statistical Mechanics  Algorithms and Computations Author Werner Krauth
ISBN-10 9780198515357
Release 2006-09-14
Pages 342
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This book discusses the computational approach in modern statistical physics, adopting simple language and an attractive format of many illustrations, tables and printed algorithms. The discussion of key subjects in classical and quantum statistical physics will appeal to students, teachers and researchers in physics and related sciences. The focus is on orientation with implementation details kept to a minimum. - ;This book discusses the computational approach in modern statistical physics in a clear and accessible way and demonstrates its close relation to other approaches in theoretical physics. Individual chapters focus on subjects as diverse as the hard sphere liquid, classical spin models, single quantum particles and Bose-Einstein condensation. Contained within the chapters are in-depth discussions of algorithms, ranging from basic enumeration methods to modern Monte Carlo techniques. The emphasis is on orientation, with discussion of implementation details kept to a minimum. Illustrations, tables and concise printed algorithms convey key information, making the material very accessible. The book is completely self-contained and graphs and tables can readily be reproduced, requiring minimal computer code. Most sections begin at an elementary level and lead on to the rich and difficult problems of contemporary computational and statistical physics. The book will be of interest to a wide range of students, teachers and researchers in physics and the neighbouring sciences. An accompanying CD allows incorporation of the book's content (illustrations, tables, schematic programs) into the reader's own presentations. - ;'This book is the best one I have reviewed all year.' Alan Hinchliffe, Physical Sciences Educational Reviews -