Molecular Simulation of Fluids

Theory, Algorithms and Object-Orientation

By: Sadus

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Paperback | 1 September 2023 | Edition Number 2

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Paperback
614 Pages

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22.9 x 15.2 x 3.18

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Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and implementation.

Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. Finally, practical parallel algorithms, and molecular simulation and object-orientation are reviewed.

Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids, 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids

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