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Polymer chains confined into tubes with attractive walls: A Monte Carlo simulation
Author(s) -
Milchev Andrey,
Paul Wolfgang,
Binder Kurt
Publication year - 1994
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.1994.040030203
Subject(s) - monte carlo method , scaling , crossover , chain (unit) , polymer , square lattice , statistical physics , perpendicular , relaxation (psychology) , tube (container) , materials science , physics , lattice (music) , condensed matter physics , geometry , mathematics , ising model , composite material , psychology , social psychology , astronomy , artificial intelligence , computer science , acoustics , statistics
A bead‐spring off‐lattice model of a polymer chain with repulsive interactions among repeating units confined into straight tubes of various cross sections, D T 2 , is studied by Monte Carlo simulation. We are also varying the chain length from N = 16 to 128 and the strength of a short‐range attractive interaction between the repeating units and the walls of the tube. Longitudinal and perpendicular static linear dimensions of the chains are analyzed, as well as the density profile of repeating units across the tube. These data are interpreted in terms of scaling concepts describing the crossover between three‐dimensional and quasi‐one‐dimensional chain conformations and the adsorption transition of chains at flat infinite walls, respectively. We also study the time‐dependent mean‐square displacements of repeating units and obtain various relaxation times. It is shown that both relaxation times scaling proportional to N 2 and to N 3 play a role in the reptative motion of the chain in the tubes.