Probing the concept of line tension down to the nanoscale

R Bey and B Coasne and C Picard, JOURNAL OF CHEMICAL PHYSICS, 152, 094707 (2020).

DOI: 10.1063/1.5143201

A novel mechanical approach is developed to explore by means of atom- scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More precisely, by estimating the stresses exerted along and normal to a straight contact line formed within a partially wet pore, the line tension can be estimated while avoiding the pitfalls inherent to the geometrical scaling methodology based on hemispherical drops. The line tension for Lennard-Jones fluids is found to follow a generic behavior with temperature and chemical potential effects that are all included in a simple contact angle parameterization. Former discrepancies between theoretical modeling and molecular simulation are resolved, and the line tension concept is shown to be robust down to molecular confinements. The same qualitative behavior is observed for water, but the line tension at the wetting transition diverges or converges toward a finite value depending on the range of solid/fluid interactions at play. Published under license by AIP Publishing.

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