Surface Tension of Liquids and Binary Mixtures from Molecular Dynamics Simulations

In this work we assess and extend strategies for calculating surface tension of complex liquids from molecular dynamics simulations: the mechanical route and the instantaneous liquid interface (ILI) approach. The former employs the connection between stress tensor and surface tension, whereas the latter involves computation of instantaneous density field. Whereas the mechanical route is general, the ILI method involves system-dependent parameters restricting its original application to liquid water only. Here we generalize the approach to complex molecular liquids using atomic van der Waals radii. The performance of the approaches is evaluated on two liquid systems: acetonitrile and water-methanol mixture. In addition, we compare the effect of the computational models for interaction potentials based on semi-empirical electronic structure theory and classical force fields on the estimate of the surface tension within both stress tensor and ILI approaches.