Computer Modelling of Fluids Polymers and Solids

1. Front Matter

   Pages i-ix

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2. An Introduction to Computer Modelling of Condensed Matter

   • C. R. A. Catlow

   Pages 1-28

3. Towards Realistic Model Intermolecular Potentials

   • Sarah L. Price

   Pages 29-54

4. Molecular Dynamics

   • Anthony J. C. Ladd

   Pages 55-82

5. Monte Carlo Simulations

   • D. Frenkel

   Pages 83-123

6. Non-Equilibrium Statistical Mechanics and Molecular Dynamics Computations

   • Denis J. Evans, Russell K. Standish

   Pages 125-154

7. The Path-Integral Simulation of Quantum Systems

   • M. J. Gillan

   Pages 155-188

8. The Method of Constraints: Application to a Simple N-Alkane Model

   • J. P. Ryckaert

   Pages 189-201

9. Molecular Dynamics of Chain Molecules

   • Julian H. R. Clarke

   Pages 203-217

10. Computer Modelling of Oxide Surfaces and Interfaces

    • P. J. Lawrence, S. C. Parker

    Pages 219-248

11. Hardware Issues in Molecular Dynamics Algorithm Design

    • D. C. Rapaport

    Pages 249-267

12. Parallel Computers and the Simulation of Solids and Liquids

    • David Fincham

    Pages 269-288

13. Molecular Simulations of Protein Structure, Dynamics and Thermodynamics

    • Charles L. Brooks III

    Pages 289-334

14. Simulation of Plastic Crystals

    • M. Meyer

    Pages 335-355

15. Molecular Dynamics Simulations of Aqueous Systems

    • K. Heinzinger

    Pages 357-394

16. Computer Simulation of Inorganic Materials

    • R. A. Jackson

    Pages 395-404

17. Computer Modelling of the Structure and Thermodynamic Properties of Silicate Minerals

    • S. C. Parker, G. D. Price

    Pages 405-429

18. Back Matter

    Pages 431-540

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Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.

• Potential
• catalyst
• computer simulation
• diffusion
• mechanics
• metals
• statistical mechanics
• structure
• thermodynamics

• Davy Faraday Research Laboratory, The Royal Institution, London, UK

  C. R. A. Catlow

• Department of Chemistry, University of Bath, Bath, UK

  S. C. Parker

• H.H. Wills Physics Laboratory, University of Bristol, Bristol, UK

  M. P. Allen

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