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An Anisotropic Effective Model for the Simulation of Semiflexible Ring Polymers

Autor(en)

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

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Donostia International Physics Centre (DIPC)

Journal

Macromolecules

Band

Seiten

4983-4997

Anzahl der Seiten

ISSN

0024-9297

DOI

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

Publikationsdatum

07-2015

Peer-reviewed

ÖFOS 2012

103036 Theoretische Physik, 103023 Polymerphysik, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

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

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