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Article Dans Une Revue Journal of Physical Chemistry C Année : 2011

Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations

Aziz Ghoufi
Véronique Lachet
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Patrice Malfreyt
TIM

Résumé

We report the calculation of the surface tension of the liquid−vapor interface of alcohols by two-phase Monte Carlo simulations. The anisotropic united atom model (AUA4) extended to alcohol is applied here for the prediction of the surface tension for alcohols ranging from methanol to octan-1-ol and phenol. The surface tension is calculated using different mechanical and thermodynamic approaches with specific long-range corrections (LRC) used for each definition. Liquid−vapor coexistence curves are also determined from these two-phase simulations and compared with Monte Carlo simulations carried out in the Gibbs ensemble. These calculations represent a genuine test of transferability for this force field since the surface tension is not a property used in the adjustment procedure for the development of the parameters. The surface tension, saturated liquid densities, and critical points compare very well with experiments along the liquid−vapor saturation curve.
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Dates et versions

hal-00713070 , version 1 (29-06-2012)

Identifiants

Citer

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations. Journal of Physical Chemistry C, 2011, 115 (17), pp.8670-8683. ⟨10.1021/jp1117213⟩. ⟨hal-00713070⟩
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