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Monte carlo calculations of second virial coefficients of chain molecules
Author(s) -
Freire Juan J.,
Rubio Ana M.,
Poncela Antonio
Publication year - 1997
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19971210110
Subject(s) - virial coefficient , monte carlo method , thermodynamics , intermolecular force , chain (unit) , statistical physics , excluded volume , molecule , polymer , virial theorem , chemistry , materials science , physics , computational chemistry , mathematics , quantum mechanics , organic chemistry , statistics , galaxy
Monte Carlo calculations have been performed for different types of chain molecules whose units interact through Lennard‐Jones potentials. From the averaged Mayer function, we have evaluated the intermolecular two‐body cluster integral, obtaining results for second virial coefficients. We have investigated the following points: a) the site modelization of alkanes by comparison of our results with gas phase data of different linear and branched alkanes and their mixtures. b) the prediction of interpenetration factors for flexible linear and star polymer chains in a good solvent (or excluded volume conditions). c) the determination of the theta point for a model of flexible polymer chains and the comparison of data for finite chains with theoretical predictions.