Understanding Molecular Simulation: From Algorithms to Applications

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the recipes of molecular simulation for materials science. Since the first edition only five years ago, the simulation world has changed significantly, and current techniques have matured, with new ones appearing. Sections focus on transition path sampling and diffusive barrier crossing to simulate rare events, dissipative particle dynamic as a course-grained simulation technique, novel schemes to compute the long-ranged forces, Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations, Multiple-time step algorithms as an alternative for constraints, and more. Additional sections cover Defects in solids, The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules, Parallel tempering for glassy Hamiltonians, Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning INDICE: 1. Introduction Part I Basics 2. Statistical Mechanics 3. Monte Carlo Simulations 4. Molecular Dynamics Simulations 5. Statistical Assessment of Simulation Results Part II Ensembles 6. Monte Carlo Simulations in Various Ensembles 7. Molecular Dynamics in Various Ensembles Part III Free Energies and Phase Equilibria 8. Free Energy Calculations 9. The Gibbs Ensemble 10. Other Methods to Study Coexistence 11. Free Energies of Solids 12. Free Energy of Chain Molecules Part IV Advanced Techniques 13. Long-Range Interactions 14. Biased Monte Carlo Schemes 15. Accelerating Monte Carlo Sampling 16. Tackling Time-Scale Problems 17. Rare Events 18. Dissipative Particle Dynamics 19. Molecular Dynamics Part V Appendices A. Lagrangian and Hamiltonian B. Non-Hamiltonian Dynamics C. Linear Response Theory D. Integration Schemes E. Saving CPU Time F. Reference States G. Statistical Mechanics of the Gibbs Ensemble H. Overlapping Distribution for Polymers I. Some General Purpose Algorithms J. Small Research Projects K. Hints for Programming

• ISBN: 978-0-323-90292-2
• Editorial: Academic Press
• Encuadernacion: Rústica
• Fecha Publicación: 01/03/2023
• Nº Volúmenes: 1
• Idioma: Inglés