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

ISBN-13: 9780323853989 / Angielski / Miękka / 2023

Sadus

Spis treści

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