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. Thermodynamics and Statistical Mechanics3. Monte Carlo Simulations　4. Molecular Dynamics Simulations　5. Computer ExperimentsPart II: Ensembles6. Monte Carlo Simulations in Various Ensembles　7. Molecular Dynamics in Various Ensembles　Part III: Free -Energy Calculations8. Free Energy Calculations9. Free Energies of Solids　10. Free Energy of Chain Molecules　Part IV: Advanced Techniques11. Long-Ranged Interactions12. Configurational Bias Monte Carlo13. Accelerating Monte Carlo Sampling　14. Time-Scale-separation Problems in MD15. Rare Events16. Mesoscopic Fluid ModelsPart V: AppendicesA: Lagrangian and HamiltonianB: Non-Hamiltonian DynamicsC: Non-equilibrium ThermodynamicsD: Smoothed Dissipative Particle DynamicsE: Committor for 1-D diffusive barrier crossingF: Linear Response Theory: examplesG: Statistical ErrorsH: Integration SchemesI: Saving CPU TimeJ: Reference StatesK: Statistical Mechanics of the Gibbs "Ensemble"L: Overlapping Distribution for Polymers M: Some General Purpose Algorithms

From the previous edition:"... 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