Understanding molecular simulation : from algorithms to applications
- نوع فایل : کتاب
- زبان : انگلیسی
- مؤلف : Daan Frenkel; Berend Smit
- ناشر : San Diego, Calif. [u.a.] : Acad. Press
- چاپ و سال / کشور: 2002
- شابک / ISBN : 9780122673511
Description
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.
Providing a unified presentation of computational tools used to study molecular systems, this book explains the physics behind the recipes of molecular simulation for materials science.
