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Semiflexibility Highlights the Polymers' Topology: Monte Carlo Studies
Author(s) -
Berezovska Ganna,
Dolgushev Maxim,
Blumen Alexander
Publication year - 2012
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.201250601
Subject(s) - monte carlo method , gyration , statistical physics , knot (papermaking) , radius of gyration , polymer , materials science , topology (electrical circuits) , physics , mathematics , combinatorics , geometry , statistics , composite material
Summary: In this article we analyze in how far semiflexible behavior enhances the differences in the properties of classes of polymers whose topological structure varies. We focus on three pairs of macromolecular classes: stars vs. chains, unknotted rings vs. rings with one knot (trefoils), and stars vs. unknotted rings. For this we determine the mean‐square radii of gyration and the bond‐bond correlation functions through Monte Carlo simulations which use the bond fluctuation model. We show that introducing semiflexibility magnifies the differences between experimentally measurable quantities and may even lead to qualitative changes. Our simulation results are supported by theoretical studies which make use of the maximum entropy principle.