Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations

Abstract

Mesoscale molecular dynamics simulations are performed to analyze the curing process of an epoxy resin with polyfunctional amines on a generic surface. The coarse grained potentials were derived from all-atomistic molecular dynamics simulations using iterative Boltzmann inversion. The reactive scheme incorporates cross-linking between an epoxy resin and an amine, as well as amine adsorption on the surface. The structure of the cured network is examined and compared with equilibrium properties of the uncured system. Special attention has been paid on the implications of the surface that is believed to play a crucial role in the performance of epoxy systems.

Keywords:

• Coarse graining
• Epoxy curing
• Iterative Boltzmann inversion
• Interphase
• Reactive molecular dynamics