Specific ion effects for polyelectrolytes in aqueous and non-aqueous media: the importance of the ion solvation behavior

Soft Matter
Anand Narayanan KrishnamoorthyJens Smiatek

Abstract

We present the results of atomistic molecular dynamics simulations with regard to specific ion effects in water, methanol and N,N-dimethylacetamide (DMAc). As a reference system, we introduce rigid and rod-like models of polyanions and polycations in combination with alkali metal cations and halide anions as counterions. Pronounced specific ion effects can be observed in terms of the individual anion and cation condensation behavior. The outcomes of our simulations thus reveal significant deviations from standard electrostatic mean-field theories. A detailed investigation of the individual energy contributions shows that ion-dipole interactions play a pivotal role in rationalizing the findings. The corresponding deviations in terms of the cation and anion distribution can be brought into agreement with the donor and acceptor numbers of the solvents, which thus highlights the importance of solvent-ion interactions in addition to electrostatic attraction.

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Citations

Oct 4, 2018·Physical Chemistry Chemical Physics : PCCP·Anand Narayanan KirshnamoorthyJens Smiatek
Apr 9, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jens Smiatek
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
Dec 18, 2021·The Journal of Physical Chemistry. B·Ramón Alain Miranda-Quintana, Jens Smiatek

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