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

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Jens Smiatek

Abstract

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.

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Citations

May 15, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Olga MatsarskaiaFrank Schreiber
Oct 22, 2020·Physical Chemistry Chemical Physics : PCCP·Jiyoung YangJens Smiatek
Sep 26, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ramón Alain Miranda-Quintana, Jens Smiatek
Oct 9, 2021·Physical Chemistry Chemical Physics : PCCP·Fabian KellerJens Smiatek
Oct 22, 2021·The Journal of Physical Chemistry. B·Ramón Alain Miranda-Quintana, Jens Smiatek
Dec 18, 2021·The Journal of Physical Chemistry. B·Ramón Alain Miranda-Quintana, Jens Smiatek

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