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

M. B. Webb, Steve Garofalini, G. W. Scherer

Research output: Contribution to journalArticle

20 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

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Hydration
hydration
Ions
Water
water
ions
simulation
Molecules
Molecular dynamics
molecules
interactions
dissociation
molecular dynamics
Crystalline materials
aqueous solutions
Hydrogen
energy
Computer simulation
Experiments
Temperature

ASJC Scopus subject areas

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

Cite this

Use of a dissociative potential to simulate hydration of Na+ and Cl- ions. / Webb, M. B.; Garofalini, Steve; Scherer, G. W.

In: Journal of Physical Chemistry B, Vol. 113, No. 29, 23.07.2009, p. 9886-9893.

Research output: Contribution to journalArticle

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