Understanding Molecular Simulation: From Algorithms to Applications / Edition 1

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Overview

This book 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. Since a wide variety of computational tools exists, 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. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.

Audience: Graduate students in physics and materials science departments studying molecular simulation techniques; scientists in the fields of polymers, materials science, and applied physics.

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Editorial Reviews

From The Critics
This work for nonexperts involved in computer simulation explains the physics behind the techniques of molecular simulation in materials science, allowing those using simulation to choose appropriate techniques and improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use is demonstrated in case studies. This edition presents new material on areas such as transition path sampling and diffusive barrier crossing to simulate rare events, dissipative particle dynamics as a course-grained simulation technique, and parallel tempering for glassy Hamiltonians. Frenkel is affiliated with the FOM Institute for Atomic and Molecular Physics and teaches chemical engineering at the University of Amsterdam, The Netherlands. Smit teaches chemical engineering at the University of Amsterdam. Annotation c. Book News, Inc., Portland, OR (booknews.com)
Booknews
A unified presentation of the computational tools that are currently used to study the equilibrium properties, and in particular, the phase behavior of molecular and supramolecular substances. This book explains the physics behind the "recipes" of molecular simulation for materials science. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation in assumed--but the book is aimed at readers who are active in computer simulation or are planning to become so. Annotation c. Book News, Inc., Portland, OR (booknews.com)
From the Publisher
"... this book brilliantly lays down the scientific foundations of the simulational approach ..." Prof. Kurt Binder in Physics World, 1997

"... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." Prof. Mark A. Ratner in Physics Today, 1997

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Product Details

  • ISBN-13: 9780122673702
  • Publisher: Elsevier Science & Technology Books
  • Publication date: 1/28/1996
  • Edition description: Older Edition
  • Edition number: 1
  • Pages: 443
  • Product dimensions: 6.00 (w) x 9.00 (h) x 1.07 (d)

Meet the Author

Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000.

Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.

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Table of Contents

Preface
List of Symbols
1 Introduction 1
2 Statistical Mechanics 9
3 Monte Carlo Simulations 19
4 Molecular Dynamics Simulations 53
5 Monte Carlo Simulations in Various Ensembles 99
6 Molecular Dynamics in Various Ensembles 125
7 Free Energy Calculations 151
8 Coexistence without Interfaces 183
9 Phase Equilibria Involving Solids 213
10 Constraints 237
11 Rare Events 249
12 Cluster Moves 261
13 Complex Fluids 271
14 Free Energy of Chain Molecules 315
App. A Linear Response Theory 335
App. B Long-Range Interactions 347
App. C Saving CPU Time 363
App. D Statistical Errors 377
App. E Integration Schemes 385
App. F Reference States 395
App. G Statistical Mechanics of the Gibbs "Ensemble" 399
App. H Some General-Purpose Algorithms 409
App. I Overlapping Distribution for Polymers 413
Bibliography 417
Index 436
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