Statistical Mechanics: Theory and Molecular Simulation PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Statistical Mechanics: Theory and Molecular Simulation PDF full book. Access full book title Statistical Mechanics: Theory and Molecular Simulation by Mark Tuckerman. Download full books in PDF and EPUB format.
Author: Mark Tuckerman
Publisher: OUP Oxford
ISBN: 0191523461
Category : Science
Languages : en
Pages : 719
Get Book Here
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.
Author: Mark Tuckerman
Publisher: OUP Oxford
ISBN: 0191523461
Category : Science
Languages : en
Pages : 719
Get Book Here
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.
Author: Mark Edward Tuckerman
Publisher:
ISBN:
Category : Statistical mechanics
Languages : en
Pages : 0
Get Book Here
Book Description
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.
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661
Get Book Here
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.
Author: Hiqmet Kamberaj
Publisher: Springer Nature
ISBN: 3030357023
Category : Science
Languages : en
Pages : 470
Get Book Here
Book Description
This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field.
Author: Saman Alavi
Publisher: John Wiley & Sons
ISBN: 3527341056
Category : Technology & Engineering
Languages : en
Pages : 342
Get Book Here
Book Description
Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Author: Denis J. Evans
Publisher: ANU E Press
ISBN: 1921313234
Category : Science
Languages : en
Pages : 318
Get Book Here
Book Description
"There is a symbiotic relationship between theoretical nonequilibrium statistical mechanics on the one hand and the theory and practice of computer simulation on the other. Sometimes, the initiative for progress has been with the pragmatic requirements of computer simulation and at other times, the initiative has been with the fundamental theory of nonequilibrium processes. This book summarises progress in this field up to 1990"--Publisher's description.
Author: Iain D. Boyd
Publisher: Cambridge University Press
ISBN: 1107073448
Category : Science
Languages : en
Pages : 383
Get Book Here
Book Description
7.1 Introduction -- 7.2 Rotational Energy Exchange Models -- 7.2.1 Constant Collision Number -- 7.2.2 The Parker Model -- 7.2.3 Variable Probability Exchange Model of Boyd -- 7.2.4 Nonequilibrium Direction Dependent Model -- 7.2.5 Model Results -- 7.3 Vibrational Energy Exchange Models -- 7.3.1 Constant Collision Number -- 7.3.2 The Millikan-White Model -- 7.3.3 Quantized Treatment for Vibration -- 7.3.4 Model Results -- 7.4 Dissociation Chemical Reactions -- 7.4.1 Total Collision Energy Model -- 7.4.2 Redistribution of Energy Following a Dissociation Reaction -- 7.4.3 Vibrationally Favored Dissociation Model -- 7.5 General Chemical Reactions -- 7.5.1 Reaction Rates and Equilibrium Constant -- 7.5.2 Backward Reaction Rates in DSMC -- 7.5.3 Three-Body Recombination Reactions -- 7.5.4 Post-Reaction Energy Redistribution and General Implementation -- 7.5.5 DSMC Solutions for Reacting Flows -- 7.6 Summary -- Appendix A: Generating Particle Properties -- Appendix B: Collisional Quantities -- Appendix C: Determining Post-Collision Velocities -- Appendix D: Macroscopic Properties -- Appendix E: Common Integrals -- References -- Index
Author: Robert H. Swendsen
Publisher: OUP Oxford
ISBN: 0191627461
Category : Science
Languages : en
Pages : 422
Get Book Here
Book Description
This text presents the two complementary aspects of thermal physics as an integrated theory of the properties of matter. Conceptual understanding is promoted by thorough development of basic concepts. In contrast to many texts, statistical mechanics, including discussion of the required probability theory, is presented first. This provides a statistical foundation for the concept of entropy, which is central to thermal physics. A unique feature of the book is the development of entropy based on Boltzmann's 1877 definition; this avoids contradictions or ad hoc corrections found in other texts. Detailed fundamentals provide a natural grounding for advanced topics, such as black-body radiation and quantum gases. An extensive set of problems (solutions are available for lecturers through the OUP website), many including explicit computations, advance the core content by probing essential concepts. The text is designed for a two-semester undergraduate course but can be adapted for one-semester courses emphasizing either aspect of thermal physics. It is also suitable for graduate study.
Author: W.G. Hoover
Publisher: Elsevier
ISBN: 0444596593
Category : Science
Languages : en
Pages : 330
Get Book Here
Book Description
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.
Author: Mark E. Tuckerman
Publisher: Oxford University Press
ISBN: 0192559613
Category : Science
Languages : en
Pages : 881
Get Book Here
Book Description
Scientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.
