Molecular dynamics study of CaCl2 in liquid methanol

T. Kosztolányi, I. Bakó, G. Pálinkás

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13 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed for 0.05 and 1 M CaCl2 solutions in methanol. The methanol-methanol and ion-ion interactions were represented by OPLS potentials. The cation-methanol potential function was derived from recent ab initio calculations. The structural properties of the solutions are discussed on the basis of pair interaction energy distributions, radial distribution functions and the geometrical arrangement of methanol molecules in the solvation shell of the calcium ions. Analysis of the simulated configurations for 1 M solution showed extensive contact ion-pair formation. About 40% of cations form contact pairs with chloride ions. The results obtained are compared with those resulted from recent X-ray diffraction measurements.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalJournal of Molecular Liquids
Volume126
Issue number1-3
DOIs
Publication statusPublished - May 15 2006

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Keywords

  • MD simulation
  • Metal ions
  • Solvation properties

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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