Unravelling the solvent response to neutral and charged solutes

Fedorov, Maxim V. and Kornyshev, Alexei A. (2007) Unravelling the solvent response to neutral and charged solutes. Molecular Physics, 105 (1). pp. 1-16. ISSN 0026-8976

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Abstract

In this article we discuss the effects of solute-water interactions with focus on a set of old standing questions. How strong is the nonlinear response of water polarization to charged solute? How strong is the asymmetry of the response between cations and anions of similar size? What is the role of the finite size of the solute? How 'positive' or 'negative' hydration manifest itself in the dielectric response? Can non-local electrostatics, based on the bulk value of the solvent dielectric function, be used to describe the electric field of an ion and its hydration? Are experimental data on hydration energies compatible with the hypothesis of the over-screening effect in the bulk solvent response? The answers rest on a crude but analytically viable model of water (modified SPC/E); in no way final, they are intended to provoke future, more sophisticated studies, based on ab initio quantum molecular dynamic simulations and new experiments.