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Issue 35, 2017
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Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations

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Abstract

The conformation of polyelectrolyte aggregates as a function of the backbone rigidity is investigated by coarse-grained molecular dynamics simulation. The polyelectrolyte is represented by a bead-spring chain with charged side chains. The simulations start from the uniform distributions of the polyelectrolytes, and the resultant polyelectrolyte conformation after a few microseconds exhibits spherical self-aggregates, clusters, or bending bundle-like aggregates, depending on the backbone rigidity. The interaggregate structures on a large scale are featured by the static structure factor (SSF). The simulated SSFs of the bending bundle-like aggregates are consistent with those of the small angle X-ray scattering (SAXS) measurement so we successfully assign the microscopic structures of polyelectrolytes to the SAXS measurement. The power-law of the SSFs for the bundle conditions is steeper than that of the conventional cylinder model. The present study finds that such discrepancy in the power-law results from the bending of the bundle-like aggregates. In addition, the relaxation behavior includes slow dynamics. The present study proposes that such slow dynamics results from diffusion-limited aggregation and from gliding processes to reduce local metastable folding within the aggregates.

Graphical abstract: Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations

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Publication details

The article was received on 16 Jun 2017, accepted on 24 Jul 2017 and first published on 26 Jul 2017


Article type: Paper
DOI: 10.1039/C7SM01196B
Citation: Soft Matter, 2017,13, 5991-5999
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    Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations

    T. Mima, T. Kinjo, S. Yamakawa and R. Asahi, Soft Matter, 2017, 13, 5991
    DOI: 10.1039/C7SM01196B

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