Excess Properties of Water-Methanol Mixtures as Studied by MD Simulations

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Abstract

Molecular dynamics simulations with pair interactions reproduce experimental excess properties of methanol-water mixtures. Water molecules lose, and methanol molecules gain neighbours in the mixtures as compared to the solvents. The water-methanol mixture with 0.25 mole fraction of methanol, resulting in extreme values for different excess properties, is characterized by the highest number of molecules with maximal number of H-bonded neighbours.

Original languageEnglish
Pages (from-to)95-99
Number of pages5
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume46
Issue number1-2
DOIs
Publication statusPublished - Feb 1 1991

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ASJC Scopus subject areas

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

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