Penetration resistance of graphene oxide/epoxy resin coating-A molecular dynamics investigation

X Li and ZC Zhang and YJ Wang, JOURNAL OF MOLECULAR MODELING, 29, 283 (2023).

DOI: 10.1007/s00894-023-05691-5

ContextThe functionalization of graphene is the best way to improve its interfacial compatibility and dispersibility in polymer matrix to obtain high-performance composites. In this study, three nanocomposite models with different salt layer thicknesses were established and simulated by molecular dynamics method to understand the effect of oxygen-containing functional groups on the impermeability of epoxy coatings. Molecular dynamics (MD) simulation results show that the nanocomposites have better impermeability than pure epoxy resin. The thickness of salt solution affects the permeation rate of salt solution and the interfacial properties of nanocomposites. The salt solution molecules trapped in the coating are mainly concentrated at the interface between graphene and epoxy resin, which is the main reason for the decrease in interface properties of epoxy coating.MethodsIn this paper, Material Studio 8.0 was used to construct nanocomposite models with different salt layer thicknesses (GO/SW7 & ANGS;, GO/SW10 & ANGS;, and GO/SW13 & ANGS;), and MD simulations were performed using a large-scale atomic and molecular parallel simulator (LAMMPS).

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