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.
|Number of pages||5|
|Journal||Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences|
|Publication status||Published - Feb 1 1991|
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry