Multi-blob coarse graining for ring polymer solutions

Author(s)

Arturo Narros, Christos N. Likos, Angel J. Moreno, Barbara Capone

Abstract

We present a multi-scale molecular modeling of concentrated solutions of

unknotted and non-concatenated ring polymers under good solvent

conditions. The approach is based on a multi-blob representation of each

ring polymer, which is capable of overcoming the shortcomings of

single-blob approaches that lose their validity at concentrations

exceeding the overlap density of the solution [A. Narros, A. J. Moreno,

and C. N. Likos, Soft Matter, 2010, 6, 2435]. By means of a first principles

coarse-graining strategy based on analytically determined effective

pair potentials between the blobs, computed at zero density, we

quantitatively reproduce the single molecule and solution properties of a

system with well-defined topological constraints. Detailed comparisons

with the underlying, monomer-resolved model demonstrate the validity of

our approach, which employs fully transferable pair potentials between

connected and unconnected blobs. We demonstrate that the pair structure

between the centers of mass of the rings is accurately reproduced by the

multi-blob approach, thus opening the way for simulation of arbitrarily

long polymers. Finally, we show the importance of the topological

constraint of non-concatenation on the structure of the concentrated

solution and in particular on the size of the correlation hole and the

shrinkage of the rings as melt concentrations are approached.

Organisation(s)

Computational and Soft Matter Physics

External organisation(s)

University of the Basque Country

Journal

Soft Matter

Volume

Pages

9601-9614

No. of pages

ISSN

1744-683X

DOI

https://doi.org/10.1039/c4sm01904k

Publication date

2014

Peer reviewed

Yes

Austrian Fields of Science 2012

103036 Theoretical physics, 103023 Polymer physics

Keywords

ASJC Scopus subject areas

Condensed Matter Physics, General Chemistry

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