Understanding Molecular Simulation

From Algorithms to Applications

AvDaan Frenkel,Berend Smit

Häftad, Engelska, 2023

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Beskrivning

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 edition's 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.

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

Produktinformation

Utgivningsdatum:2023-07-18
Mått:152 x 229 x 42 mm
Vikt:1 180 g
Format:Häftad
Språk:Engelska
Antal sidor:679
Upplaga:3
Förlag:Elsevier Science
ISBN:9780323902922

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Systemvetenskap och AI inom Data och IT
Fysikalisk kemi inom Naturvetenskap och teknik
Fysik inom Naturvetenskap och teknik

Mer om författaren

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.

Recensioner i media

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

Innehållsförteckning

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