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Atomistic monte carlo simulations of polymethylene fluids
Author(s) -
Vacatello Michele
Publication year - 1997
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1997.040060303
Subject(s) - monte carlo method , statistical physics , molecular dynamics , chemistry , physics , computational chemistry , mathematics , statistics
Atomistic Monte Carlo simulations of polymethylene fluids in various environments have been of great importance for improving our understanding of the molecular arrangements and conformations in systems of chain molecules. This paper describes models, calculations and principal results of a number of simulations performed in the last two decades for liquid alkanes in bulk and in the proximity of solid surfaces, and for systems of long chain amphiphilic molecules in monolayers, double layers, micelles and droplets.