Computer Simulation of Liquids

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Oxford University Press, 1989 - History - 385 pages
13 Reviews
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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periodic boundary conditions and the code are explained in this book.

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What a powerful little algorithmic cookbook! Read full review

Contents

Latin Alphabet
1
B second virial coefficient 1 4
8
n possible outcome or state label 4
26
STATISTICAL MECHANICS
33
mm Wigner rotation matrix 2
56
O octopole moment 1 3
57
MOLECULAR DYNAMICS
71
P total linear momentum 2
72
ADVANCED SIMULATION TECHNIQUES
212
NONEQUILIBRIUM MOLECULAR DYNAMICS
240
P projection operator 9
265
QUANTUM SIMULATIONS
270
SOME APPLICATIONS
286
APPENDIX A COMPUTERS AND COMPUTER
320
APPENDIX B REDUCED UNITS
327
FOURIER TRANSFORMS
336

MONTE CARLO METHODS
110
g constraint force 3
126
molecular moment of inertia 2
135
SOME TRICKS OF THE TRADE
140
0 instantaneous pressure 24
171
HOW TO ANALYSE THE RESULTS
182
? instantaneous pressure tensor 2
185
T molecular separation 1 3
340
APPENDIX F PROGRAM AVAILABILITY
343
APPENDIX G RANDOM NUMBERS
345
REFERENCES
352
INDEX
383
r position of molecule i relative to7 r r 1 3
385
Copyright

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About the author (1989)

M. P. Allen is at University of Bristol. D. J. Tildesley is at University of Southampton.

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