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Article Dans Une Revue Journal of Chemical Physics Année : 2020

Probing the concept of line tension down to the nanoscale

Résumé

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 towards a finite value depending on the range of the solid/fluid interactions at play.
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Dates et versions

hal-02990016 , version 1 (05-11-2020)

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Romain Bey, Benoit Coasne, Cyril Picard. Probing the concept of line tension down to the nanoscale. Journal of Chemical Physics, 2020, 152 (9), pp.094707. ⟨10.1063/1.5143201⟩. ⟨hal-02990016⟩

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