Molecular Simulation of Fluids

Theory, Algorithms, Object-Orientation, and Parallel Computing

Richard J. Sadus

• Publisher: Elsevier
• Year: 2023
• eBook ISBN: 9780323910552
• Edition: 2
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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

Table of contents

• Cover
• Title page
• Table of Contents
• Copyright
• Dedication
• Contents
• Preface to the second edition
• Preface to the first edition
• List of Illustrations
• List of Tables
• Chapter 1 : Introduction
• Chapter 2 : Ensembles, thermodynamic averages, and particle dynamics
• Chapter 3 : Intermolecular pair potentials and force fields
• Chapter 4 : Ab initio, two-body and three-body intermolecular potentials
• Chapter 5 : Calculating molecular interactions
• Chapter 6 : Monte Carlo simulation
• Chapter 7 : Integrators for molecular dynamics
• Chapter 8 : Nonequilibrium molecular dynamics
• Chapter 9 : Molecular simulation of ensembles
• Chapter 10 : Molecular simulation of phase equilibria
• Chapter 11 : Molecular simulation and object-orientation
• Chapter 12 : GPU and CPU parallel molecular simulation with CUDA and MPI
• Appendix 1 : Software user’s guide
• Appendix 2 : List of algorithms
• Appendix 3 : Notation
• Index
• A