By: M.P. Allen, D.J. Tildesley

Paperback

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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. They can be used to evaluate approximate theories of liquids, and to provide detailed information on the structure and dynamics of model liquids at the molecular level. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods. The first four chapters describe these methods in detail, and provide the essential background in intermolecular forces and statistical mechanics. Chapters 5 and 6 emphasize the practical aspects of writing efficient programs and analysing the simulation results. The remaining chapters cover advanced techniques, non-equilibrium methods, Brownian dynamics, quantum simulations, and some important applications. FORTRAN code is presented in the text.

' The book is comprehensive, thorough and readable...succeeds in its purpose admirably.' Chemistry in Britain

Introduction; Statistical mechanics; Molecular dynamics; Monte Carlo methods; Some tricks of the trade; How to analyse the results; Advanced simulation techniques; Non-equilibrium molecular dynamics; Brownian dynamics; Quantum simulations; Some applications; Appendices; References; Index.

ISBN: 9780198556459
ISBN-10: 0198556454
Audience: Tertiary; University or College
Format: Paperback
Language: English
Number Of Pages: 408
Published: 29th June 1989
Dimensions (cm): 23.2 x 15.0  x 2.1
Weight (kg): 0.612