000			01860nam a22002777a 4500
005			20230418145129.0
008			230418b |||||||| |||| 00| 0 eng d
020			_a9780122673511
028			_a: Zafaa Books & Distributors _b: 313/56F,Anand Nagar, Inderlok, Delhi-110035 _c: ZBD0016 _d: 13/04/2023
082			_a539.6 FRE
100			_aFrenkel, Daan.
100			_a; Smit, Berend.
245			_aUnderstanding molecular simulation _b: from algorithms to applications. _c/Daan Frenkel.
260			_a, San Diego _b: Academic Press _c, 2002.
300			_axxii, 638 pages _b : illustrations _c: 24cm.
365			_b9105
505			_a 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
520			_aUnderstanding 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 application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program.
650			_aMoleculaire dynamica
650			_aMonte Carlo-methode
650			_a Fase-evenwichten
650			_aStatistische mechanica
650			_aMolecules Mathematical models
700			_aDaan Frenkel
942			_cBOOK
999			_c60187 _d60187