Polarizable ions in polarizable water

A molecular dynamics study

Marcelo Carignano, G. Karlström, P. Linse

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

The effect of the ionic polarizability on the solvation of positive and negative ions in water is investigated using molecular dynamic simulations. The NEMO many-body interaction potential for the water molecules is used, and a variety of values for the polarizability of the ions are considered. The increase of the polarizability leads to a larger electrical field at the ion through (i) a shrinking of the solvation shell around the ion and (ii) an increased probability of an asymmetric location of the ion in the cage. For the positive ions, whose polarizabilities are generally smaller than those of negative ions, these effects are visible only for the highest polarizability studied. However, for a given polarizability, the electrical field at an ion as well as its preference for an asymmetric location is larger for cations than for anions. The induced dipole moments in the first hydration layer are also investigated.

Original languageEnglish
Pages (from-to)1142-1147
Number of pages6
JournalJournal of Physical Chemistry B
Volume101
Issue number7
Publication statusPublished - 13 Feb 1997
Externally publishedYes

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Molecular dynamics
Ions
molecular dynamics
Water
Negative ions
water
Positive ions
Solvation
ions
positive ions
negative ions
solvation
Dipole moment
Hydration
Anions
hydration
Cations
dipole moments
anions
cations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

Cite this

Polarizable ions in polarizable water : A molecular dynamics study. / Carignano, Marcelo; Karlström, G.; Linse, P.

In: Journal of Physical Chemistry B, Vol. 101, No. 7, 13.02.1997, p. 1142-1147.

Research output: Contribution to journalArticle

Carignano, Marcelo ; Karlström, G. ; Linse, P. / Polarizable ions in polarizable water : A molecular dynamics study. In: Journal of Physical Chemistry B. 1997 ; Vol. 101, No. 7. pp. 1142-1147.
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