Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2014

Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.

Aurélie Wender
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Véronique Lachet
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Aziz Ghoufi
Patrice Malfreyt

Résumé

We report molecular simulations of oil–water liquid–liquid interfaces by using atomistic and coarse grained (CG) MARTINI force fields. We also apply the electronic continuum (EC) model to the MARTINI force field for the calculation of the interfacial tension of oil/water-salt systems. In a first step, we propose to calculate the interfacial tensions using thermodynamic and mechanical definitions of hydrocarbon–water interfacial systems modified by the addition of salts and alcohol. We also establish here the order of magnitude of the long-range corrections to the interfacial tension in fluid–fluid interfaces. Whereas the atomistic models are able to reproduce quantitatively the interfacial tension and the coexisting densities of oil–water systems, the coarse-description shows some deviations in the prediction of the interfacial tensions. Nevertheless, the physical features of these liquid–liquid interfaces are well-captured by this CG description. The CG force field offers then a very challenging alternative that will require however a more developed calibration of the parameters on the basis of liquid–liquid properties.

Domaines

Chimie
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Dates et versions

hal-01080216 , version 1 (04-11-2014)

Identifiants

Citer

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt. Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.. Journal of Chemical Theory and Computation, 2014, 10, pp.1887-1899. ⟨10.1021/ct500053c⟩. ⟨hal-01080216⟩
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