Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions.

@article{Soetens2015WaterMethanolMS,
  title={Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions.},
  author={Jean-Christophe Soetens and Philippe A. Bopp},
  journal={The journal of physical chemistry. B},
  year={2015},
  volume={119 27},
  pages={8593-9}
}
Numerous experimental and theoretical investigations have been devoted to the hydrogen bond in pure liquids and mixtures. Among the different theoretical approaches, molecular dynamics (MD) simulations are predominant in obtaining detailed information, on the molecular level, simultaneously on the structure and the dynamics. Water and methanol are the two most prominent hydrogen-bonded liquids, and they and their mixtures have consequently been the subject of many studies; we revisit here the… CONTINUE READING