Understanding Molecular Simulation: From Algorithms to Applications by Daan Fren

Description: Understanding Molecular Simulation by Daan Frenkel, Berend Smit Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text.Since the second editions publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. FORMAT Paperback LANGUAGE English CONDITION Brand New Author Biography 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. Table of Contents 1. IntroductionPart I: Basics2. Thermodynamics and Statistical Mechanics3. Monte Carlo Simulations4. Molecular Dynamics Simulations5. Computer ExperimentsPart II: Ensembles6. Monte Carlo Simulations in Various Ensembles7. Molecular Dynamics in Various EnsemblesPart III: Free -Energy Calculations8. Free Energy Calculations9. Free Energies of Solids10. Free Energy of Chain MoleculesPart IV: Advanced Techniques11. Long-Ranged Interactions12. Configurational Bias Monte Carlo13. Accelerating Monte Carlo Sampling14. 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 PolymersM: Some General Purpose Algorithms Review 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 Review Quote 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 Feature 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 Details ISBN0323902928 Author Berend Smit Short Title Understanding Molecular Simulation Publisher Elsevier Science & Technology Language English Year 2023 Edition 3rd ISBN-10 0323902928 ISBN-13 9780323902922 Format Paperback Subtitle From Algorithms to Applications Imprint Academic Press Inc Place of Publication Oxford Country of Publication United Kingdom AU Release Date 2023-07-01 NZ Release Date 2023-07-01 Pages 679 Edition Description 3rd edition Replaces 9780122673511 Alternative 9780323913188 DEWEY 539.60113 Audience Tertiary & Higher Education Publication Date 2023-07-18 UK Release Date 2023-07-18 We've got this At The Nile, if you're looking for it, we've got it. 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