Calculation of the surface tension of planar interfaces by molecular simulations: from Lennard-Jones fluids to binary mixtures.

International audienceThe relative longevity of the research in the field of the molecular simulations of the liquid-vapour interfaces of Lennard-Jones (LJ) particles can be explained by the dependence of the surface tension on many methodological factors. After a few illustrations on the parameters that can impact the results of surface tension on the LJ interfaces, we establish the ability of the current methodologies to quantitatively predict the surface tension of various liquid-vapour interfaces of pure components at different temperatures. We also show that the methods perform very well for the reproduction of the interfacial tension of binary mixtures in a wide range of pressures