Computer simulation of liquids
著者
書誌事項
Computer simulation of liquids
Clarendon Press , Oxford University Press, 1987
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注記
One sheet of microfiche in back pocket
Bibliography: p.[352]-382
Includes index
内容説明・目次
内容説明
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 emphasise 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 and on the microfiche included with the book. Computational chemists and physicists; chemical engineers; computer scientists.
目次
- 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
- Appendix A: Computers and computer simulation
- Appendix B: Reduced units
- Appendix C: Calculation of forces and torques
- Appendix D: Fourier transforms
- Appendix E: The gear predictor - corrector
- Appendix F: Programs on microfiche
- Appendix G: Random numbers
- References
- Index.
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