Understanding molecular simulation : from algorithms to applications /

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Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given applicatio...

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Détails bibliographiques
Cote:Libro Electrónico
Auteurs principaux: Frenkel, Daan, 1948- (Auteur), Smit, Berend, 1962- (Auteur)
Format: Électronique eBook
Langue:Inglés
Publié: San Diego : Academic Press, [2002]
Édition:2nd ed.
Collection:Computational science (San Diego, Calif.)
Sujets:
Intermolecular forces > Computer simulation.
Molecules > Mathematical models.
Forces intermoléculaires > Simulation par ordinateur.
Molécules > Modèles mathématiques.
SCIENCE > Physics > Atomic & Molecular.
Intermolecular forces > Computer simulation
Molecules > Mathematical models
Simulatiemodellen.
Monte Carlo-methode.
Statistische mechanica.
Moleculaire dynamica.
Vrije energie.
Fase-evenwichten.
Forças intermoleculares (simulação computacional)
Molécula (modelos matemáticos)
Simulação (estatística)
dissertations.
Academic theses
Academic theses.
Thèses et écrits académiques.
Accès en ligne:Texto completo
Table des matières:
  • Statistical mechanics
  • Monte Carlo simulations
  • Molecular dynamics simulations
  • Monte Carlo simulations in various ensembles
  • Molecular dynamics in various ensembles
  • Free energy calculations
  • The Gibbs ensemble
  • Other methods to study coexistence
  • Free energies of solids
  • Free energy of chain molecules
  • Long-range interactions
  • Biased Monte Carlo schemes
  • Accelerating Monte Carlo sampling
  • Tackling time-scale problems
  • Rare events
  • Dissipative particle dynamics.

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