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

by Richard J. Sadus

Overview

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. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

Product Details

ISBN-13:	9780323910552
Publisher:	Elsevier Science
Publication date:	09/16/2023
Sold by:	Barnes & Noble
Format:	eBook
Pages:	575
File size:	101 MB
Note:	This product may take a few minutes to download.

About the Author

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.
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.

Table of Contents

1. Introduction2. Ensembles, Thermodynamic Averages, and Particle Dynamics3. Intermolecular Pair Potentials and Force Fields4. Ab Initio, Two-Body and Three-Body Intermolecular Potentials5. Calculating Molecular Interactions6. Monte Carlo Simulation7. Integrators for Molecular Dynamics8. Non-Equilibrium Molecular Dynamics9. Molecular Simulation of Ensembles10. Molecular Simulation of Phase Equilibria11. Molecular Simulation and Object-Orientation12. Parallel Computing using GPUs and MPIAppendix: Software User's Guide

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From the Publisher

A fully updated, practical guide to key knowledge, algorithms, and methods for successfully understanding and practicing molecular simulation of fluids