On the hydration structure of LiCl aqueous solutions: A reverse Monte Carlo based combination of diffraction data and molecular dynamics simulations

I. Harsányi, Ph A. Bopp, A. Vrhovšek, L. Pusztai

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Reverse Monte Carlo (RMC) calculations have been carried out on aqueous LiCl solutions at several concentrations, comparing experimental X-ray and neutron diffraction data with partial radial distribution functions (prdf) from Molecular Dynamics (MD) simulations based on conventional ion-ion, ion-water, and water-water pair potentials. The RMC calculations indicate that the hydration shell of the Li+ ions could be even more structured than computer simulations predict, containing at high concentrations unusually few water molecules, of the order of 2 to 3. Concerning the consistency between the structures based on potential models and diffraction data: the ion-water partial radial distribution functions (prdf) from MD are found to be consistent with the experimental data whereas the water-water and ion-ion partials are more problematic. The most serious deficiency is that at high salt concentrations the O-O prdf cannot be made consistent with the present X-ray diffraction data.

Original languageEnglish
Pages (from-to)61-67
Number of pages7
JournalJournal of Molecular Liquids
Volume158
Issue number1
DOIs
Publication statusPublished - Jan 1 2011

Keywords

  • Aqueous solutions
  • Lithium chloride
  • Molecular Dynamics
  • Reverse Monte Carlo

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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