Molecular Simulation of Fluids: Theory, Algorithms and Object-Orientation

Molecular Simulation of Fluids: Theory, Algorithms and Object-Orientation, Second Edition explores novel developments in theory, algorithms and computer hardware that have generated enormous growth in simulation capabilities. This new edition has been fully updated and expanded to highlight 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, the calculation of molecular interactions, simulation and integrators for molecular dynamics, 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, this book is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.