01860nam a22002777a 4500 20230418145129.0 230418b |||||||| |||| 00| 0 eng d 9780122673511 : Zafaa Books & Distributors : 313/56F,Anand Nagar, Inderlok, Delhi-110035 : ZBD0016 : 13/04/2023 539.6 FRE Frenkel, Daan. ; Smit, Berend. Understanding molecular simulation : from algorithms to applications. /Daan Frenkel. , San Diego : Academic Press , 2002. xxii, 638 pages : illustrations : 24cm. 9105 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 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 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. Moleculaire dynamica Monte Carlo-methode Fase-evenwichten Statistische mechanica Molecules Mathematical models Daan Frenkel BOOK 60187 60187 0 0 ddc 0 0 SNUL SNUL 2023-04-18 International Book Distributors 9105.00 1 2 539.6 FRE 29249 2024-12-04 2023-05-18 00:00:00 2023-05-18 2023-04-18 COSTLY Costly