Molecular dynamics study of CaCl2 in liquid methanol

T. Kosztolányi, I. Bakó, G. Pálinkás

Research output: Contribution to journalArticle

11 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

Fingerprint

Methanol
Molecular dynamics
methyl alcohol
Ions
molecular dynamics
Liquids
liquids
ions
Cations
Positive ions
cations
Solvation
radial distribution
Contacts (fluid mechanics)
Distribution functions
solvation
Structural properties
Chlorides
calcium
Calcium

Keywords

  • MD simulation
  • Metal ions
  • Solvation properties

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics study of CaCl2 in liquid methanol. / Kosztolányi, T.; Bakó, I.; Pálinkás, G.

In: Journal of Molecular Liquids, Vol. 126, No. 1-3, 15.05.2006, p. 1-8.

Research output: Contribution to journalArticle

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AB - 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.

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