All-atom molecular dynamics (MD) simulations were performed
with
the CHARMM force field to characterize various epoxy resins, such
as aliphatic and bisphenol-based resins. A multistep cross-linking
algorithm was established, and key properties such as density, glass
temperature, and elastic modulus were calculated. A quantitative comparison
was made and was proven to be in good agreement with experimental
data, with average absolute deviations between experiments and molecular
simulation comprised between 2% and 12%. Additional findings on structure–property
relationships were highlighted such as the effect of the cross-linking
rate and oligomerization of the resin.
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 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.
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