Use of a dissociative potential to simulate hydration of Na+ and Cl- ions

M. B. Webb, S. H. Garofalini, G. W. Scherer

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22 Citations (Scopus)

Abstract

We have developed interatomic interaction parameters for Na+ and Cl- hydration using the dissociative water potential of Mahadevan and Garofalini [J. Phys. Chem. B 2007, 111, 8919] suitable for molecular dynamic simulations. Simulations were performed for small ion-water clusters Na(H 2O)n+ (n = 1-6) and Cl(H2O) m- (m = 1-5), as well as dilute aqueous solutions of the ions in water, reproducing the structure and energies found in the literature. A simulation of an HC1 molecule in water demonstrated the dissociation of the molecule. The Na+ and Cl- ion - ion interaction parameters also reproduce the energy and density of crystalline NaCl. A series of simulations of NaCl at progressively increasing temperatures from 300 to 1400 K produced solid densities varying by less than 1% from experiment.

Original languageEnglish
Pages (from-to)9886-9893
Number of pages8
JournalJournal of Physical Chemistry B
Volume113
Issue number29
DOIs
Publication statusPublished - Jul 23 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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