Structure and Dynamics of NaCl in Methanol. A Molecular Dynamics Study

D. Marx, K. Heinzinger, G. Pàlinkàs, I. Bakó

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

A recently developed flexible three-site model for methanol was employed to perform a Molecular Dynamics simulation of a 0.6 molal NaCl solution. The ion-methanol and ion-ion potential functions were derived from ab initio calculations. The structural properties of the solution are discussed on the basis of radial and angular distribution functions, the orientation of the methanol molecules, and their geometrical arrangement in the solvation shells of the ions. The dynamical properties of the solution — like self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules — are calculated from various autocorrelation functions.

Original languageEnglish
Pages (from-to)887-897
Number of pages11
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume46
Issue number10
DOIs
Publication statusPublished - Oct 1 1991

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ASJC Scopus subject areas

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

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