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Issue 48, 2014
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Multi-blob coarse graining for ring polymer solutions

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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.

Graphical abstract: Multi-blob coarse graining for ring polymer solutions

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Publication details

The article was received on 26 Aug 2014, accepted on 25 Sep 2014 and first published on 25 Sep 2014


Article type: Paper
DOI: 10.1039/C4SM01904K
Citation: Soft Matter, 2014,10, 9601-9614
  • Open access: Creative Commons BY license
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    Multi-blob coarse graining for ring polymer solutions

    A. Narros, C. N. Likos, A. J. Moreno and B. Capone, Soft Matter, 2014, 10, 9601
    DOI: 10.1039/C4SM01904K

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