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

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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.

Computing & ITComputer programming / software developmentSoftware EngineeringScience & MathematicsChemistryPhysical chemistryQuantum & theoretical chemistry Publisher: Elsevier - Health Sciences Division Publication Date: 01/08/2022 ISBN-13: 9780323853989  Details: Type: Paperback Format: Books
Availability: Pre-order for despatch on publication. Pre-Order

Professor Richard Sadus is Director of the Computational Science Laboratory at Swinburne University of Technology. He is a former Alexander von Humboldt Fellow (University of Karlsruhe) and some of his early simulation work was performed at the University of California, Berkeley. His current research focus is on the molecular simulation of fluids, which involves the development of algorithms and the application of high performance computing (HPC) to predict the macroscopic properties of materials from an understanding of atomic interactions. The molecular complexity of systems studied ranges from simple atoms to water, dendrimers and molecular motors such as ATPase. Recent research highlights include an accurate intermolecular potential for water that includes the effects of polarization; a study of fluid polyamorphism; and three-body interactions. He has published widely and he is the author of two books on both phase equilibria and molecular simulation.

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