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

Fingerprint

MD Simulation
Methanol
Excess
methyl alcohol
Molecules
Water
water
mole
simulation
Extreme Values
molecules
Molecular Dynamics Simulation
Molecular dynamics
molecular dynamics
Interaction
Computer simulation
interactions

ASJC Scopus subject areas

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

Cite this

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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.",
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AB - 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.

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