Unravelling the solvent response to neutral and charged solutes

Maxim V. Fedorov, Alexei A. Kornyshev

Research output: Contribution to journalLiterature review

86 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1-16
Number of pages16
JournalMolecular Physics
Volume105
Issue number1
DOIs
Publication statusPublished - 10 Jan 2007

Keywords

  • ion hydration
  • integral equations
  • non-local electrostatics
  • statistical mechanics
  • theory of liquids
  • interaction site model
  • density-functional theory
  • molecular-dynamics simulations
  • nonlocal dielectric function
  • integral-equation theory
  • solvation free energies
  • liquid water
  • mean force
  • N-Methylacetamide
  • proton transport

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