Unravelling the solvent response to neutral and charged solutes

Maxim V. Fedorov, Alexei A. Kornyshev

Research output: Contribution to journalLiterature review

83 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.

LanguageEnglish
Pages1-16
Number of pages16
JournalMolecular Physics
Volume105
Issue number1
DOIs
Publication statusPublished - 10 Jan 2007

Fingerprint

Hydration
solutes
hydration
Water
Molecular Dynamics Simulation
water
Static Electricity
Anions
Molecular dynamics
Cations
Electrostatics
Screening
Electric fields
Ions
Polarization
screening
Computer simulation
asymmetry
electrostatics
molecular dynamics

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

Cite this

Fedorov, Maxim V. ; Kornyshev, Alexei A. / Unravelling the solvent response to neutral and charged solutes. In: Molecular Physics. 2007 ; Vol. 105, No. 1. pp. 1-16.
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Unravelling the solvent response to neutral and charged solutes. / Fedorov, Maxim V.; Kornyshev, Alexei A.

In: Molecular Physics, Vol. 105, No. 1, 10.01.2007, p. 1-16.

Research output: Contribution to journalLiterature review

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AB - 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.

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KW - integral-equation theory

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