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Article Dans Une Revue Journal of Chemical Physics Année : 2022

Molecular interactions at the metal-liquid interfaces

Résumé

We reported molecular simulations of the interactions between water, an epoxy prepolymer (DGEBA) and an hardener (IPDA) on an aluminum surface. This work proposes a comprehensive thermodynamic characterization of the adhesion process from the calculation of the different interfacial tensions. The cross-interactions between the atoms of the metal surface and the different molecules are adjusted so as to reproduce the experimental work of adhesion. Water nanodroplets on the metal surface are then simulated to predict its contact angle. Liquid-vapor surface tensions of the epoxy prepolymer (DGEBA) and hardener (IPDA) and the solidvapor surface tension of the aluminum surface are also calculated to provide the solid-liquid interfacial tension that remains very difficult to obtain from the mechanical definition.
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Dates et versions

hal-03759055 , version 1 (23-08-2022)

Identifiants

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Mathilde Orselly, Julien Devémy, Agathe Bouvet-Marchand, Alain Dequidt, Cedric Loubat, et al.. Molecular interactions at the metal-liquid interfaces. Journal of Chemical Physics, 2022, 156 (3), ⟨10.1063/5.0095872⟩. ⟨hal-03759055⟩
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