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.
Fully updated and revised to reflect advances in the field, including new chapters on Intermolecular Potentials and Parallel Algorithms
Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches
Provides access to downloadable simulation code to encourage practice and support learning
Upper-level students and researchers interested in developing or applying methods of molecular modelling of liquids in their work, including computational chemists, physical chemists, chemical engineers, physicists, and computer scientists
Table of Contents
1. Introduction 2. Theoretical Foundations 3. Classical and Ab Initio Intermolecular Potentials 4. Calculating Molecular Interactions 5. Monte Carlo Simulation 6. Integrators for Molecular Dynamics 7. Non-Equilibrium Molecular Dynamics 8. Molecular Simulation of Ensembles 9. Molecular Simulation of Phase Equilibria 10. Practical Parallel Algorithms 11. Molecular Simulation and Object-Orientation
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.
Affiliations and Expertise
Centre for Computational Innovations, Swinburne University of Technology, Melbourne, Australia