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Monte Carlo simulations of chains confined inside a cube
Author(s) -
Abadie Michel R. L.,
Dayantis Jean
Publication year - 1996
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.1996.040050107
Subject(s) - monte carlo method , statistical physics , cube (algebra) , parallel tempering , markov chain monte carlo , monte carlo molecular modeling , dynamic monte carlo method , physics , materials science , mathematics , combinatorics , statistics
Self‐avoiding walks (SAWs) and random‐flight walks (RFWs) of various lengths embedded on a simple cubic lattice have been computer generated inside cubes of varying side. If B is the side of the confining cube, we define the reduced cube side size B 0 as B 0 = ( B − 1)/< r 2 > 1/2 , where < r 2 > 1/2 is the root‐mean‐square end‐to‐end distance of the non‐confined chains. Dimensionless diagrams are then given of the Monte Carlo estimates for the dimensions, the entropy, and the compressibility parameter PV /( kT ) of the confined chains as a function of B 0 . The comparative behaviour of the confined SAWs and RFWs is established, scaling properties are examined, and the Monte Carlo estimates compared with theory when such theory is available.