Surface tension of water-alcohol mixtures from Monte Carlo simulations. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2011

Surface tension of water-alcohol mixtures from Monte Carlo simulations.

Frédéric Biscay
  • Fonction : Auteur
Aziz Ghoufi
Patrice Malfreyt

Résumé

Monte Carlo simulations are reported to predict the dependence of the surface tension of water-alcohol mixtures on the alcohol concentration. Alcohols are modeled using the anisotropic united atom model recently extended to alcohol molecules. The molecular simulations show a good agreement between the experimental and calculated surface tensions for the water-methanol and water-propanol mixtures. This good agreement with experiments is also established through the comparison of the excess surface tensions. A molecular description of the mixture in terms of density profiles and hydrogen bond profiles is used to interpret the decrease of the surface tension with the alcohol concentration and alcohol chain length.

Domaines

Biophysique
Fichier non déposé

Dates et versions

hal-00711644 , version 1 (25-06-2012)

Identifiants

Citer

Frédéric Biscay, Aziz Ghoufi, Patrice Malfreyt. Surface tension of water-alcohol mixtures from Monte Carlo simulations.. Journal of Chemical Physics, 2011, 134 (4), pp.044709. ⟨10.1063/1.3544926⟩. ⟨hal-00711644⟩
269 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More