Calculation of the surface tension of water: 40 years of molecular simulations

Abstract

ABSTRACTWe focus here on the calculation of the surface tension of water by molecular simulations of planar interfaces. We provide a chronological list of the key dates in the calculation of the surface tension of water by using atomistic empirical models, polarisable, many-body and coarse-grained (CG) models. We investigate how the SPC/E, TIP4P and TIP4P/2005 atomistic force fields perform in the reproduction of the surface tension along the coexistence curve. We also study the temperature dependence of the surface tension of water for CG models. We also discuss the ability of ab initio molecular dynamics simulations to reproduce the surface tension of water at room temperature.