Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water

Ivan Gladich, Paul Shepson, Igal Szleifer, Marcelo Carignano

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We present new Lennard-Jones parameters for the halide ions Cl-, Br- and I- and for the alkali ion Na+, to be used in combination with the TIP5P-Ew water model. Molecular dynamics simulations and thermodynamics integration are used to obtain one set of parameters to reproduce the experimental hydration free energy, the ion-oxygen coordination number and the structure of the solvation layer. The reported parameters reproduce the experimental hydration free energies within the numerical uncertainty of the simulations and their prediction of structural quantities are in good agreement with experimental results. The diffusion coefficients are calculated as a further test: the obtained parameters provide a reasonable prediction of experimental diffusion coefficients.

Original languageEnglish
Pages (from-to)113-117
Number of pages5
JournalChemical Physics Letters
Volume489
Issue number1-3
DOIs
Publication statusPublished - 1 Apr 2010
Externally publishedYes

Fingerprint

halides
Sodium
sodium
Ions
aqueous solutions
Hydration
Free energy
Water
water
hydration
ions
diffusion coefficient
free energy
Solvation
Alkalies
Molecular dynamics
oxygen ions
predictions
coordination number
Thermodynamics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water. / Gladich, Ivan; Shepson, Paul; Szleifer, Igal; Carignano, Marcelo.

In: Chemical Physics Letters, Vol. 489, No. 1-3, 01.04.2010, p. 113-117.

Research output: Contribution to journalArticle

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