Issue 5, 2016

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.

Graphical abstract: Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface

Article information

Article type
Review Article
Submitted
25 Sep 2015
First published
08 Jan 2016

Chem. Soc. Rev., 2016,45, 1387-1409

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

A. Ghoufi, P. Malfreyt and D. J. Tildesley, Chem. Soc. Rev., 2016, 45, 1387 DOI: 10.1039/C5CS00736D

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