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Nonequilibrium Molecular Dynamics
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Book Synopsis Nonequilibrium Molecular Dynamics by : Billy D. Todd
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Book Synopsis Nonequilibrium Gas Dynamics and Molecular Simulation by : Iain D. Boyd
Download or read book Nonequilibrium Gas Dynamics and Molecular Simulation written by Iain D. Boyd and published by Cambridge University Press. This book was released on 2017-03-23 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Statistical Mechanics of Nonequilibrium Liquids by : Denis J. Evans
Download or read book Statistical Mechanics of Nonequilibrium Liquids written by Denis J. Evans and published by ANU E Press. This book was released on 2007-08-01 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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.
Book Synopsis Molecular Dynamics Simulation by : Giovanni Ciccotti
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Book Synopsis Computational Statistical Mechanics by : W.G. Hoover
Download or read book Computational Statistical Mechanics written by W.G. Hoover and published by Elsevier. This book was released on 2012-12-02 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Time Reversibility, Computer Simulation, Algorithms, Chaos by : William Graham Hoover
Download or read book Time Reversibility, Computer Simulation, Algorithms, Chaos written by William Graham Hoover and published by World Scientific. This book was released on 2012 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book begins with a discussion, contrasting the idealized reversibility of basic physics against the pragmatic irreversibility of real life. Computer models, and simulation, are next discussed and illustrated. Simulations provide the means to assimilate concepts through worked-out examples. State-of-the-art analyses, from the point of view of dynamical systems, are applied to many-body examples from nonequilibrium molecular dynamics and to chaotic irreversible flows from finite-difference, finite-element, and particle-based continuum simulations. Two necessary concepts from dynamical-systems theory - fractals and Lyapunov instability - are fundamental to the approach. Undergraduate-level physics, calculus, and ordinary differential equations are sufficient background for a full appreciation of this book, which is intended for advanced undergraduates, graduates, and research workers.
Book Synopsis Statistical Physics of Biomolecules by : Daniel M. Zuckerman
Download or read book Statistical Physics of Biomolecules written by Daniel M. Zuckerman and published by CRC Press. This book was released on 2010-06-02 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the hydrophobic effect to protein-ligand binding, statistical physics is relevant in almost all areas of molecular biophysics and biochemistry, making it essential for modern students of molecular behavior. But traditional presentations of this material are often difficult to penetrate. Statistical Physics of Biomolecules: An Introduction brin
Book Synopsis Plasma Catalysis by : Annemie Bogaerts
Download or read book Plasma Catalysis written by Annemie Bogaerts and published by MDPI. This book was released on 2019-04-02 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, methane conversion into higher hydrocarbons or oxygenates. It is also widely used for air pollution control (e.g., VOC remediation). Plasma catalysis allows thermodynamically difficult reactions to proceed at ambient pressure and temperature, due to activation of the gas molecules by energetic electrons created in the plasma. However, plasma is very reactive but not selective, and thus a catalyst is needed to improve the selectivity. In spite of the growing interest in plasma catalysis, the underlying mechanisms of the (possible) synergy between plasma and catalyst are not yet fully understood. Indeed, plasma catalysis is quite complicated, as the plasma will affect the catalyst and vice versa. Moreover, due to the reactive plasma environment, the most suitable catalysts will probably be different from thermal catalysts. More research is needed to better understand the plasma–catalyst interactions, in order to further improve the applications.
Book Synopsis Statistical Thermodynamics of Nonequilibrium Processes by : Joel Keizer
Download or read book Statistical Thermodynamics of Nonequilibrium Processes written by Joel Keizer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: The structure of the theory ofthermodynamics has changed enormously since its inception in the middle of the nineteenth century. Shortly after Thomson and Clausius enunciated their versions of the Second Law, Clausius, Maxwell, and Boltzmann began actively pursuing the molecular basis of thermo dynamics, work that culminated in the Boltzmann equation and the theory of transport processes in dilute gases. Much later, Onsager undertook the elucidation of the symmetry oftransport coefficients and, thereby, established himself as the father of the theory of nonequilibrium thermodynamics. Com bining the statistical ideas of Gibbs and Langevin with the phenomenological transport equations, Onsager and others went on to develop a consistent statistical theory of irreversible processes. The power of that theory is in its ability to relate measurable quantities, such as transport coefficients and thermodynamic derivatives, to the results of experimental measurements. As powerful as that theory is, it is linear and limited in validity to a neighborhood of equilibrium. In recent years it has been possible to extend the statistical theory of nonequilibrium processes to include nonlinear effects. The modern theory, as expounded in this book, is applicable to a wide variety of systems both close to and far from equilibrium. The theory is based on the notion of elementary molecular processes, which manifest themselves as random changes in the extensive variables characterizing a system. The theory has a hierarchical character and, thus, can be applied at various levels of molecular detail.
Book Synopsis Non-equilibrium Dynamics of One-Dimensional Bose Gases by : Tim Langen
Download or read book Non-equilibrium Dynamics of One-Dimensional Bose Gases written by Tim Langen and published by Springer. This book was released on 2015-05-22 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work presents a series of experiments with ultracold one-dimensional Bose gases, which establish said gases as an ideal model system for exploring a wide range of non-equilibrium phenomena. With the help of newly developed tools, like full distributions functions and phase correlation functions, the book reveals the emergence of thermal-like transient states, the light-cone-like emergence of thermal correlations and the observation of generalized thermodynamic ensembles. This points to a natural emergence of classical statistical properties from the microscopic unitary quantum evolution, and lays the groundwork for a universal framework of non-equilibrium physics. The thesis investigates a central question that is highly contested in quantum physics: how and to which extent does an isolated quantum many-body system relax? This question arises in many diverse areas of physics, and many of the open problems appear at vastly different energy, time and length scales, ranging from high-energy physics and cosmology to condensed matter and quantum information. A key challenge in attempting to answer this question is the scarcity of quantum many-body systems that are both well isolated from the environment and accessible for experimental study.
Book Synopsis Nonequilibrium Statistical Mechanics by : Robert Zwanzig
Download or read book Nonequilibrium Statistical Mechanics written by Robert Zwanzig and published by Oxford University Press, USA. This book was released on 2001-05-17 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Introduction to Non-equilibrium Physical Chemistry by : R. P. Rastogi
Download or read book Introduction to Non-equilibrium Physical Chemistry written by R. P. Rastogi and published by Elsevier. This book was released on 2007-10-16 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Non-equilibrium Physical Chemistry presents a critical and comprehensive account of Non-equilibrium Physical Chemistry from theoretical and experimental angle. It covers a wide spectrum of non-equilibrium phenomena from steady state close to equilibrium to non-linear region involving transition to bistability, temporal oscillations, spatio-temporal oscillations and finally to far from equilibrium phenomena such as complex pattern formation, dynamic instability at interfaces, Chaos and complex growth phenomena (fractals) in Physico-chemical systems. Part I of the book deals with theory and experimental studies concerning transport phenomena in membranes (Thermo-osmosis,Electroosmotic ) and in continuous systems (Thermal diffusion,Soret effect) close to equilibrium Experimental tests provide insight into the domain of validity of Non-equilibrium Thermodynamics ,which is the major theoretical tool for this region. Later developments in Extended Irreversible Thermodynamics and Non-equilibrium Molecular dynamics have been discussed in the Appendix. Part II deals with non-linear steady states and bifurcation to multistability, temporal and spatio- temporal oscillations (Chemical waves). Similarly Part II deals with more complex phenomena such as Chaos and fractal growth occurring in very far from equilibrium region. Newer mathematical techniques for investigating such phenomena along with available experimental studies. Part IV deals with analogous non-equilibrium phenomena occurring in the real systems (Socio-political, Finance and Living systems etc.) for which physico-chemical systems discussed in earlier chapters provide a useful model for development of theories based on non-linear science and science of complexity. The book provides a critical account of theoretical studies on non-equilibrium phenomenon from region close to equilibrium to far equilibrium Experimental studies have been reported which provide test of the theories and their limitations Impacts of the concepts developed in non-equilibrium Physical Chemistry in sociology, economics and other social science and living systems has been discussed
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Simulations by : Saman Alavi
Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Simulation of Fluids by : Richard J. Sadus
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
