Unravelling solvent response to neutral and charged solutes

Maxim V Fedorov (1) , Alexei A. Kornyshev (2)

1 Chemistry
2 Chemistry

In this article we discuss the effects of solute-water interactions with a focus on a set of old standing questions: - How strong is the nonlinear response of water polarisation 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 manifests itself in the dielectric response? - Can nonlocal electrostatics, based on the bulk value of 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 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.

Mots clés: Physical Sciences

Maxim V Fedorov, Alexei A. Kornyshev. Unravelling solvent response to neutral and charged solutes. Molecular Physics, 2007, 105 (01), pp.1-16. ⟨10.1080/00268970601110316⟩. ⟨hal-00513060⟩