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Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions

Institute for Computational Physics, University of Stuttgart, Allmandring 3, D-70569 Stuttgart, Germany
Academic Editor: Francesco Crea
Molecules 2020, 25(7), 1661; https://doi.org/10.3390/molecules25071661
Received: 13 February 2020 / Revised: 23 March 2020 / Accepted: 24 March 2020 / Published: 3 April 2020
(This article belongs to the Special Issue The Progresses on Polyelectrolytes and Polyelectrolyte Complexes)
Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review article, we focus on recent theoretical and computational findings regarding specific ion and solvent effects and their impact on the polyelectrolyte behavior. In contrast to standard mean field descriptions, the properties of polyelectrolytes are significantly influenced by crucial interactions with the solvent, co-solvent and ion species. The corresponding experimental and simulation results reveal a significant deviation from theoretical predictions, which also highlights the importance of charge transfer, dispersion and polarization interactions in combination with solvation mechanisms. We discuss recent theoretical and computational findings in addition to novel approaches which help broaden the applicability of simple mean field theories. View Full-Text
Keywords: polyelectrolyte solutions; solvents; specific ion effects; molecular interactions; molecular theory of solutions polyelectrolyte solutions; solvents; specific ion effects; molecular interactions; molecular theory of solutions
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MDPI and ACS Style

Smiatek, J. Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions. Molecules 2020, 25, 1661.

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