Table of Contents

1. Introduction

Part I Basics 2. Statistical Mechanics 3. Monte Carlo Simulations 4. Molecular Dynamics Simulations

Part II Ensembles 5. Monte Carlo Simulations in Various Ensembles 6. Molecular Dynamics in Various Ensembles

Part III Free Energies and Phase Equilibria 7. Free Energy Calculations 8. The Gibbs Ensemble 9. Other Methods to Study Coexistence 10. Free Energies of Solids 11. Free Energy of Chain Molecules

Part IV Advanced Techniques 12. Long-Range Interactions 13. Biased Monte Carlo Schemes 14. Accelerating Monte Carlo Sampling 15. Tackling Time-Scale Problems 16. Rare Events 17. Dissipative Particle Dynamics

About the Author

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.

Reviews

".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