A first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a how-to guide for specialists. The authors discuss the latest simulation techniques of molecular dynamics and the Monte Carlo methods as well as how to avoid common programming pitfalls. Theoretical concepts and practical programming advice are amply reinforced with examples of computer simulation in action and samples of Fortran code. The authors have also included a wide selection of programs and routines on microfiche to aid chemists, physicists, chemical engineers, and computer scientists, as well as graduate and advanced students in chemistry.

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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.

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Articles li�s � Computer Simulation of Liquids

Computer Simulation of Liquids

Allen, M. P.; Tildesley, D. J.

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