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The Influence of Polymer and Ion Solvation on the Conformational Properties of Flexible Polyelectrolytes

Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Authors to whom correspondence should be addressed.
Received: 29 December 2017 / Revised: 13 February 2018 / Accepted: 28 February 2018 / Published: 2 March 2018
(This article belongs to the Special Issue Polyelectrolyte Gels)
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The study of the coupling between the conformational properties of a polyelectrolyte chain and the distribution of counter-ions surrounding the chain is important in developing predictive theories for more complex polymer materials, such as polyelectrolyte gels. We investigated the influence of solvent affinity to counter-ions and the polyelectrolyte backbone on the conformational properties of highly charged flexible polymer chains using molecular dynamics simulations that include both ions and an explicit solvent. We find that the solvation of the polyelectrolyte backbone can be achieved by either increasing the solvent affinity for the polyelectrolyte segments or by increasing the solvent affinity for the counter-ions. However, these two mechanisms influence the conformational properties of the polyelectrolyte chain in rather different ways, suggesting the inadequacy of polyelectrolyte solution models that treat the solvent as a continuum medium. View Full-Text
Keywords: polyelectrolytes; gels; solvation polyelectrolytes; gels; solvation

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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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Chremos, A.; Douglas, J.F. The Influence of Polymer and Ion Solvation on the Conformational Properties of Flexible Polyelectrolytes. Gels 2018, 4, 20.

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