Molecular interactions at the metal-liquid interfaces

M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 156, 234705 (2022).

DOI: 10.1063/5.0095872

We reported molecular simulations of the interactions among water, an epoxy prepolymer diglycidic ether of bisphenol A (DGEBA), and a hardener isophorone diamine (IPDA) on an aluminum surface. This work proposes a comprehensive thermodynamic characterization of the adhesion process from the calculation of different interfacial tensions. The cross- interactions between the atoms of the metal surface and different molecules are adjusted so as to reproduce the experimental work of adhesion. Water nanodroplets on the metal surface are then simulated to predict their contact angle. Liquid-vapor surface tensions of the epoxy prepolymer (DGEBA) and hardener (IPDA) and the solid-vapor 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. Published under an exclusive license by AIP Publishing.

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