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Multi-blob coarse graining for ring polymer solutions

Autor(en)

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

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

University of the Basque Country

Journal

Soft Matter

Band

Seiten

9601-9614

Anzahl der Seiten

ISSN

1744-683X

DOI

https://doi.org/10.1039/c4sm01904k

Publikationsdatum

2014

Peer-reviewed

ÖFOS 2012

103036 Theoretische Physik, 103023 Polymerphysik

Schlagwörter

ASJC Scopus Sachgebiete

Condensed Matter Physics, Allgemeine Chemie

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