Excess Properties of Water-Methanol Mixtures as Studied by MD Simulations
1991 ◽
Vol 46
(1-2)
◽
pp. 95-99
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Keyword(s):
AbstractMolecular 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.
2016 ◽
Vol 18
(37)
◽
pp. 25806-25816
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Keyword(s):
2018 ◽
Vol 20
(20)
◽
pp. 13944-13951
◽
2020 ◽
Vol 22
(12)
◽
pp. 6690-6697
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