Molecular Dynamics calculation of solid/liquid surface tension: a methodological study

The influence of polymer/molecular crystal interfaces on the mechanical properties of Polymer \underline {Binded} Explosives under high strains is an open topic which can be explored through surface tension calculations. While such calculations are being performed for liquid/liquid and liquid/vapor interfaces intensively (A. Ghoufi et al., Chem. Soc. Rev. 45 (2016), 1387), little is known for the solid/liquid and solid/solid interfaces. The aim of this work is to fill that gap by computing the solid/liquid surface tension of a simple model system consisting of a graphene sheet embedded in liquid methane. We show that, unlike the liquid/vapour and liquid/liquid systems, the presence of a solid substrate has a strong impact on the structure of the fluid phase and that the simulation parameters should be chosen carefully to compute accurate surface tensions.