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Journal Articles Chemical Society Reviews Year : 2016

Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface

Aziz Ghoufi
Patrice Malfreyt
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Dominic J Tildesley
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Abstract

This review presents the state of the art in molecular simulations of interfacial systems and of the calculation of the surface tension from the underlying intermolecular potential. We provide a short account of different methodological factors (size-effects, truncation procedures, long-range corrections and potential models) that can affect the results of the simulations. Accurate calculations are presented for the calculation of the surface tension as a function of the temperature, pressure and composition by considering the planar gas-liquid interface of a range of molecular fluids. In particular, we consider the challenging problems of reproducing the interfacial tension of salt solutions as a function of the salt molality; the simulations of spherical interfaces including the calculation of the sign and size of the Tolman length for a spherical droplet; the use of coarse-grained models in the calculation of the interfacial tension of liquid-liquid surfaces and the mesoscopic simulations of oil-water-surfactant interfacial systems
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Dates and versions

hal-01259512 , version 1 (20-01-2016)

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Aziz Ghoufi, Patrice Malfreyt, Dominic J Tildesley. Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface. Chemical Society Reviews, 2016, 15 (5), ⟨10.1039/c5cs00736d⟩. ⟨hal-01259512⟩
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