An Anisotropic Effective Model for the Simulation of Semiflexible Ring Polymers

Author(s)

Peter Poier, Christos N. Likos, Angel J. Moreno, Ronald Blaak

Abstract

We 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.

Organisation(s)

Computational and Soft Matter Physics

External organisation(s)

Donostia International Physics Centre (DIPC)

Journal

Macromolecules

Volume

Pages

4983-4997

No. of pages

ISSN

0024-9297

DOI

https://doi.org/10.1021/acs.macromol.5b00603

Publication date

07-2015

Peer reviewed

Yes

Austrian Fields of Science 2012

103036 Theoretical physics, 103023 Polymer physics, 103029 Statistical physics

Keywords

ASJC Scopus subject areas

Materials Chemistry, Polymers and Plastics, Inorganic Chemistry, Organic Chemistry

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