Solid/liquid surface tension calculation: a methodological study

Solid/liquid surface tension is linked to the adhesive properties of matter, that may be involved in many systems of interest for industrial applications, like tires or adhesives. Yet, the calculation of surface tension for... [ view full abstract ]

Solid/liquid surface tension is linked to the adhesive properties of matter, that may be involved in many systems of interest for industrial applications, like tires or adhesives. Yet, the calculation of surface tension for solid/liquid interfaces lacks extensive methodological studies which would account for the presence of a solid, potentially periodically repeated surface.\par
Thus, the aim of this work is to extend the experience acquired on liquid/vapour system methods to fill that gap. We study a model system made of a graphene sheet surrounded by a Lennard-Jones fluid, liquid methane. We focus on the influence of the simulation parameters on the computed surface tensions.\par
Our work shows that the fluid organizes itself in layers in the vicinity of the solid. The first layer adopts a 2D solid structure which can be influenced by the transverse periodic boundary conditions. The surface tension value depends strongly on the organisation of this first layer, therefore setting good parameters is essential to prevent simulation artefacts.