01794nam a22002537a 450000500170000000800410001702000180005802801050007608200140018110000190019510000200021424500920023426000430032630000470036936500090041650504570042552005080088265000250139065000240141565000220143965000270146165000340148870000180152220230418145129.0230418b        |||||||| |||| 00| 0 eng d  a9780122673511  a: Zafaa Books & Distributorsb: 313/56F,Anand Nagar, Inderlok, Delhi-110035c: ZBD0016d: 13/04/2023  a539.6 FRE  aFrenkel, Daan.  a; Smit, Berend.  aUnderstanding molecular simulation b: from algorithms to applications.c/Daan Frenkel.  a, San Diegob: Academic Pressc, 2002.  axxii, 638 pagesb : illustrationsc: 24cm.  b9105  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  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.   aMoleculaire dynamica  aMonte Carlo-methode  a Fase-evenwichten  aStatistische mechanica  aMolecules Mathematical models  aDaan Frenkel