UNDERSTANDING MOLECULAR SIMULATION by Daan Frenkel, Berend Smit ( 9780122673511 )

Item Details

Title:

UNDERSTANDING MOLECULAR SIMULATION
FROM ALGORITHMS TO APPLICATIONS

By:

Daan Frenkel, Berend Smit

Format:

Hardback

List price:

£82.99

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£74.69

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£8.30

ISBN 10:

0122673514

ISBN 13:

9780122673511

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Publisher:

ELSEVIER SCIENCE PUBLISHING CO INC

Pub. date:

19 October, 2001

Edition:

2nd edition

Pages:

664

Description:

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. This title explains the physics behind the 'recipes' of molecular simulation for materials science.

Synopsis:

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 HamiltoniansExamples 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.

Publication:

Imprint:

Academic Press Inc

Returns:

Returnable

Some other items by this author:

COMPUTER MODELLING OF MICROPOROUS MATERIALS (HB)

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INTRODUCTION TO CARBON CAPTURE AND SEQUESTRATION (PB)

UNDERSTANDING MOLECULAR SIMULATION