Understanding Molecular Simulation

Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.

• 1. IntroductionPart I Basics2. Statistical Mechanics3. Monte Carlo Simulations4. Molecular Dynamics SimulationsPart II Ensembles5. Monte Carlo Simulations in Various Ensembles6. Molecular Dynamics in Various EnsemblesPart III Free Energies and Phase Equilibria7. Free Energy Calculations8. The Gibbs Ensemble9. Other Methods to Study Coexistence10. Free Energies of Solids11. Free Energy of Chain MoleculesPart IV Advanced Techniques12. Long-Range Interactions13. Biased Monte Carlo Schemes14. Accelerating Monte Carlo Sampling15. Tackling Time-Scale Problems16. Rare Events17. Dissipative Particle Dynamics

"…brilliantly maintains a balance between explaining the physical phenomena and performing computations. Its marvelous writing style invites scientists and students to deepen their knowledge of MD simulations." --ComputingReviews.com, January 11, 2013"... this book brilliantly lays down the scientific foundations of the simulational approach ..." --Prof. Kurt Binder in Physics World, 1997"... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." --Prof. Mark A. Ratner in Physics Today, 1997