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

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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Journal articles
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Submitted on : Wednesday, January 20, 2016 - 3:27:10 PM
Last modification on : Wednesday, May 16, 2018 - 11:23:25 AM

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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, Royal Society of Chemistry, 2016, 15, ⟨10.1039/c5cs00736d⟩. ⟨hal-01259512⟩

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