Molecular Dynamics Simulation: Elementary Methods (Monographs in Physical Chemistry Series) - Hardcover

Haile, J. M.

Hardcover

ISBN 10: 0471819662 ISBN 13: 9780471819660

Publisher: Wiley-Interscience, 1992

Synopsis

"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure

"This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics

"A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society

Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.

Stresses easy-to-use molecules
* Provides sample calculations and figures
* Includes four complete FORTRAN codes

About this title

From the Publisher

Presented here is a methodologically-oriented treatment of molecular dynamics fundamentals as they relate to hard spheres and Lennard-Jones atoms. The focus is on ``why'' molecular dynamics works and how it is used to estimate properties. The structure revolves around Aristotle's theory of causation in which a complete explanation for a thing necessarily encompasses four causes: material, formal, efficient and final cause.

About the Author

J. M. HAILE is Professor of Chemical Engineering at Clemson University. His research activities are in the areas of molecular dynamics, thermodynamics, and the use of computer simulation techniques to determine thermodynamic and transport properties of fluids.

Edition details

• Publisher: Wiley-Interscience
• Publication date: 1992
• Language: English
• ISBN 10: 0471819662
• ISBN 13: 9780471819660
• Binding: Hardcover
• Edition number: 1
• Number of pages: 489