Search Results for "computer-simulation-of-liquids"

Computer Simulation of Liquids

Computer Simulation of Liquids

  • Author: M. P. Allen,D. J. Tildesley
  • Publisher: Oxford University Press
  • ISBN: 9780198556459
  • Category: History
  • Page: 385
  • View: 7771
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This book describes how to use computers to simulate the properties of liquids. It provides an introduction and practical guide to the molecular dynamics and Monte Carlo methods. 'The book is comprehensive, thorough and readable' Chemistry in Britain

Computer Simulation of Liquids

Computer Simulation of Liquids

Second Edition

  • Author: Michael P. Allen,Dominic J. Tildesley
  • Publisher: Oxford University Press
  • ISBN: 0192524704
  • Category: Science
  • Page: 640
  • View: 3779
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This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Simulation of liquids and solids

Simulation of liquids and solids

molecular dynamics and Monte Carlo methods in statistical mechanics

  • Author: Giovanni Ciccotti,Daan Frenkel,Ian Ranald McDonald
  • Publisher: North Holland
  • ISBN: N.A
  • Category: Mathematics
  • Page: 481
  • View: 9825
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Understanding Molecular Simulation

Understanding Molecular Simulation

From Algorithms to Applications

  • Author: Daan Frenkel,Berend Smit
  • Publisher: Elsevier
  • ISBN: 9780080519982
  • Category: Science
  • Page: 664
  • View: 4721
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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: Theory and Molecular Simulation

Statistical Mechanics: Theory and Molecular Simulation

  • Author: Mark Tuckerman
  • Publisher: OUP Oxford
  • ISBN: 9780191523465
  • Category: Science
  • Page: 720
  • View: 7069
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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.

Computer Simulation Using Particles

Computer Simulation Using Particles

  • Author: R.W Hockney,J.W Eastwood
  • Publisher: CRC Press
  • ISBN: 9781439822050
  • Category: Science
  • Page: 540
  • View: 5569
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Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.

Computer Simulation in Chemical Physics

Computer Simulation in Chemical Physics

  • Author: M.P. Allen,D.J. Tildesley
  • Publisher: Springer Science & Business Media
  • ISBN: 9401116792
  • Category: Science
  • Page: 519
  • View: 5007
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Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.

Statistical Mechanics of Nonequilibrium Liquids

Statistical Mechanics of Nonequilibrium Liquids

  • Author: Denis J. Evans,Gary P. Morriss
  • Publisher: Elsevier
  • ISBN: 1483260453
  • Category: Science
  • Page: 316
  • View: 7326
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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.

The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation

  • Author: D. C. Rapaport
  • Publisher: Cambridge University Press
  • ISBN: 9780521825689
  • Category: Science
  • Page: 549
  • View: 2959
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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.

Simulation of Industrial Processes for Control Engineers

Simulation of Industrial Processes for Control Engineers

  • Author: Philip J Thomas
  • Publisher: Elsevier
  • ISBN: 9780080517247
  • Category: Computers
  • Page: 390
  • View: 8844
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Computer simulation is the key to comprehending and controlling the full-scale industrial plant used in the chemical, oil, gas and electrical power industries. Simulation of Industrial Processes for Control Engineers shows how to use the laws of physics and chemistry to produce the equations to simulate dynamically all the most important unit operations found in process and power plant. The book explains how to model chemical reactors, nuclear reactors, distillation columns, boilers, deaerators, refrigeration vessels, storage vessels for liquids and gases, liquid and gas flow through pipes and pipe networks, liquid and gas flow through installed control valves, control valve dynamics (including nonlinear effects such as static friction), oil and gas pipelines, heat exchangers, steam and gas turbines, compressors and pumps, as well as process controllers (including three methods of integral desaturation). The phenomenon of markedly different time responses ("stiffness") is considered and various ways are presented to get around the potential problem of slow execution time. The book demonstrates how linearization may be used to give a diverse check on the correctness of the as-programmed model and explains how formal techniques of model validation may be used to produce a quantitative check on the simulation model's overall validity. The material is based on many years' experience of modelling and simulation in the chemical and power industries, supplemented in recent years by university teaching at the undergraduate and postgraduate level. Several important new results are presented. The depth is sufficient to allow real industrial problems to be solved, thus making the book attractive to engineers working in industry. But the book's step-by-step approach makes the text appropriate also for post-graduate students of control engineering and for undergraduate students in electrical, mechanical and chemical engineering who are studying process control in their second year or later.

Computer Simulations of Surfaces and Interfaces

Computer Simulations of Surfaces and Interfaces

  • Author: Burkhard Dünweg
  • Publisher: Springer Science & Business Media
  • ISBN: 9781402014642
  • Category: Science
  • Page: 451
  • View: 4637
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Proceedings of the NATO Advanced Study Institute, Albena, Bulgaria, from 9 to 20 September 2002

Molecular Simulation of Fluids

Molecular Simulation of Fluids

  • Author: Richard J. Sadus
  • Publisher: Elsevier
  • ISBN: 9780444510822
  • Category: Computers
  • Page: 552
  • View: 3336
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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.

Molecular Aggregation

Molecular Aggregation

Structure Analysis and Molecular Simulation of Crystals and Liquids

  • Author: Angelo Gavezzotti
  • Publisher: OUP Oxford
  • ISBN: 0198570805
  • Category: Business & Economics
  • Page: 425
  • View: 6877
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The book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and then to describe the present status of studies on the processes by which organic molecules aggregate to form observable bodies and to determine their physical and chemical properties.

Molecular Modeling and Simulation

Molecular Modeling and Simulation

An Interdisciplinary Guide

  • Author: Tamar Schlick
  • Publisher: Springer Science & Business Media
  • ISBN: 0387224645
  • Category: Science
  • Page: 635
  • View: 9812
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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

  • Author: Mauro Ferrario,Giovanni Ciccotti,Kurt Binder
  • Publisher: Springer
  • ISBN: 3540352732
  • Category: Science
  • Page: 712
  • View: 5935
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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.

An Introduction to Computer Simulation Methods

An Introduction to Computer Simulation Methods

Applications to Physical Systems

  • Author: Harvey Gould,Jan Tobochnik
  • Publisher: Addison Wesley Longman
  • ISBN: 9780201506044
  • Category: Science
  • Page: 721
  • View: 1464
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Physics is a discipline which lends itself especially well to visualization. This text teaches physics through computer simulation using TrueBasic--a friendly, accessible, non-commercialized or packaged language. The emphasis is on physics instruction through computer simulation as opposed to teaching programming or numerical analysis.

Computer simulation of liquids

Computer simulation of liquids

  • Author: Robert Hill Kincaid
  • Publisher: N.A
  • ISBN: N.A
  • Category: Liquid ammonia
  • Page: 282
  • View: 8901
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Phase Transitions in Liquid Crystals

Phase Transitions in Liquid Crystals

  • Author: Arthur N. Chester,S. Martellucci
  • Publisher: Springer Science & Business Media
  • ISBN: 1468491512
  • Category: Science
  • Page: 505
  • View: 4802
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The Nato Advanced Study Institute "Phase Transitions in Liquid Crystals" was held May 2-12, 1991, in Erice, Sicily. This was the 16th conference organized by the International School of Quantum Electronics, under the auspices of the "Ettore Majorana" Centre for Scientific Culture. The subject of "Liquid Crystals" has made amazing progress since the last ISQE Course on this subject in 1985. The present Proceedings give a tutorial introduction to today's most important areas, as well as a review of current results by leading researchers. We have brought together some of the world's acknowledged experts in the field to summarize both the present state of their research and its background. Most of the lecturers attended all the lectures and devoted their spare hours to stimulating discussions. We would like to thank them all for their admirable contributions. The Institute also took advantage of a very active audience; most of the students were active researchers in the field and contributed with discussions and seminars. Some of these student seminars are also included in these Proceedings. We did not modify the original manuscripts in editing this book, but we did group them according to the following topics: 1) "Theoretical Foundations"; 2) "Thermotropic Liquid Crystals"; 3) "Ferroelectric Liquid Crystals"; 4) "Polymeric Liquid Crystals"; and 5) "Lyotropic Liquid Crystals".