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An anisotropic effective model for the simulation of semiflexible ring polymers

AuthorsPoier, Peter; Likos, Christos N.; Moreno Segurado, Ángel J. ; Blaak, Ronald
Issue Date2015
PublisherAmerican Chemical Society
CitationMacromolecules 48(14): 4983-4997 (2015)
AbstractWe derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible ring polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations, revealing a host of unusual features and structure formation, which, however, cannot be captured by a rotationally averaged effective pair potential between the rings' centers of mass [ Bernabei, M.; Soft Matter 2013, 9, 1287 ]. Our new coarse-graining strategy is to picture each ring as a soft, penetrable disk. We demonstrate that for the short- and intermediate-length rings the new model is quite capable of capturing the physics in a quantitative fashion, whereas for the largest rings, which resemble flexible ones, it fails at high densities. Our work opens the way for the physical justification of general, anisotropic penetrable interaction potentials.
DescriptionThis is an open access article published under a Creative Commons Attribution (CC-BY) License.
Publisher version (URL)http://dx.doi.org/10.1021/acs.macromol.5b00603
Identifiersdoi: 10.1021/acs.macromol.5b00603
e-issn: 1520-5835
issn: 0024-9297
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