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

Abstract

The 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.

Keywords::

• two-phase molecular simulations
• surface tension
• size effects
• binary mixtures
• interfaces

Acknowledgements

It is a pleasure to thank colleagues (A. Boutin, N. Ferrando, A.H. Fuchs, A. Ghoufi, F. Goujon, V. Lachet, B. Rousseau, J. M. Simon, P. Ungerer, A. Wender) and students (F. Biscay, C. Ibergay, J.C. Neyt) for their collaborations and many contributions in this area. The author would like to acknowledge the support of the French Agence Nationale de la Recherche (ANR), under grant SUSHI (Grant No. ANR-07-BLAN-0268, 2007–2010) SimUlation de Systèmes Hétérogènes et d'Interfaces.