Molecular dynamics simulations of water-methanol mixtures

G. Pálinkás, E. Hawlicka, K. Heinzinger

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Abstract

Molecular dynamics simulations of two water-methanol mixtures with methanol mole fractions of 0.1 and 0.9 at room temperature have been performed. The interaction potentials are based on flexible three-site models for water and methanol. The structural changes relative to the pure solvents are demonstrated with the help of radial distribution functions and the geometrical arrangement of nearest-neighbor molecules. Differences in thermodynamic properties and in hydrogen bonding between the two mixtures and relative to the pure liquids are discussed.

Original languageEnglish
Pages (from-to)65-76
Number of pages12
JournalChemical Physics
Volume158
Issue number1
DOIs
Publication statusPublished - Dec 1 1991

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ASJC Scopus subject areas

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

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