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

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Richard J. Sadus (Department of Computer Science and Software Engineering, Swinburne University of Technology) Sadus (Centre for Computational Innovations, Swinburne University of Technology, Melbourne, Australia)

Molecular Simulation of Fluids

Theory, Algorithms, Object-Orientation, and Parallel Computing

Richard J. Sadus (Department of Computer Science and Software Engineering, Swinburne University of Technology), Sadus (Centre for Computational Innovations, Swinburne University of Technology, Melbourne, Australia)

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English

Elsevier - Health Sciences Division
18 September 2023

Physical chemistry; Quantum & theoretical chemistry; Software Engineering

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 both serial and parallel implementations.

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. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA.

Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 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.

By: Richard J. Sadus (Department of Computer Science and Software Engineering Swinburne University of Technology), Sadus (Centre for Computational Innovations, Swinburne University of Technology, Melbourne, Australia)
Imprint: Elsevier - Health Sciences Division
Country of Publication: United States
Edition: 2nd edition
Dimensions: Height: 229mm, Width: 152mm,
ISBN: 9780323853989
ISBN 10: 0323853986
Pages: 614
Publication Date: 18 September 2023
Audience: College/higher education , Primary
Format: Paperback
Publisher's Status: Active

1. Introduction 2. Ensembles, Thermodynamic Averages, and Particle Dynamics 3. Intermolecular Pair Potentials and Force Fields 4. Ab Initio, Two-Body and Three-Body Intermolecular Potentials 5. Calculating Molecular Interactions 6. Monte Carlo Simulation 7. Integrators for Molecular Dynamics 8. Non-Equilibrium Molecular Dynamics 9. Molecular Simulation of Ensembles 10. Molecular Simulation of Phase Equilibria 11. Molecular Simulation and Object-Orientation 12. Parallel Computing using GPUs and MPI Appendix: Software User's Guide

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.