Excess Properties of Water-Methanol Mixtures as Studied by MD Simulations
Open Access
- 1 February 1991
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 46 (1-2) , 95-99
- https://doi.org/10.1515/zna-1991-1-215
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.Keywords
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