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Fiber Network Formation in Semi-Flexible Polymer Solutions: An Exploratory Computational Study

Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Authors to whom correspondence should be addressed.
Received: 26 January 2018 / Revised: 13 March 2018 / Accepted: 14 March 2018 / Published: 22 March 2018
(This article belongs to the Special Issue Polyelectrolyte Gels)
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The formation of gels through the bundling of semi-flexible polymer chains into fiber networks is ubiquitous in diverse manufactured and natural materials, and, accordingly, we perform exploratory molecular dynamics simulations of a coarse-grained model of semi-flexible polymers in a solution with attractive lateral interchain interactions to understand essential features of this type of gel formation. After showing that our model gives rise to fibrous gels resembling real gels of this kind, we investigate how the extent of fiber bundling influences the “melting” temperature, T m , and the emergent rigidification of model bundled fibers having a fixed number of chains, N, within them. Based on our preliminary observations, we suggest the fiber size is kinetically selected by a reduced thermodynamic driving force and a slowing of the dynamics within the fibers associated with their progressive rigidification with the inclusion of an increasing number of chains in the bundle. View Full-Text
Keywords: semi-flexible polymer; fiber; network; gels; persistence length; rigidity semi-flexible polymer; fiber; network; gels; persistence length; rigidity

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Vargas-Lara, F.; Douglas, J.F. Fiber Network Formation in Semi-Flexible Polymer Solutions: An Exploratory Computational Study. Gels 2018, 4, 27.

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