Molecular Simulation of Fluids

Bìa trước
Elsevier, 17 thg 5, 2002 - 552 trang
The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
 

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INTRODUCTION
1
1 General outline of a Monte Carlo process
4
THEORETICAL FOUNDATIONS
19
23
58
CALCULATING MOLECULAR INTERACTIONS
131
1 Calculation of either intermolecular forces
133
4 Calculation of energiesforces using a neighbour list
139
9 Creation of lookup tables
145
v Gausss Principle of Least Constraint
248
NONEQUILIBRIUM MOLECULAR DYNAMICS
261
MOLECULAR SIMULATION OF ENSEMBLES
281
References
334
MOLECULAR SIMULATION OF PHASE EQUILIBRIA
339
MOLECULAR SIMULATION AND OBJECTORIENTATION
383
APPENDICIES
503
B SIMULATION RESOURCES
509

11 Calculation of the reciprocal space contribution
154
MONTE CARLO SIMULATION
187
INTEGRATORS FOR MOLECULAR DYNAMICS
215

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Giới thiệu về tác giả (2002)

Richard J. Sadus is a professor at Swinburne University of Technology, where he has held leadership positions as acting dean, department chair and centre director. His research has also been conducted at the universities of Karlsruhe and Cologne under the auspices of the Alexander von Humboldt Foundation and he was previously a visiting researcher at the University of California, Berkeley. A focus of current research is the development of molecular simulation methods to directly predict thermodynamic properties and phase behaviour from the underlying inter-particle interactions. This involves using object-oriented techniques and parallel programming on high performance computing environments. Professor Sadus is the author of an earlier research monograph: "High Pressure Phase Behaviour of Multicomponent Fluid Mixtures,” which is also published by Elsevier. He is a Fellow of the American Institute of Chemical Engineers.

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