Molecular Dynamics Simulation of Cross-linked Epoxy Resins: Past and Future.

Epoxy resins are cured by the reaction between the base resin, an epoxy compound, and a curing agent such as an amine compound to form a 3D network. Thanks to their excellent mechanical properties and durability, they are widely used as structural materials for aircraft and automobiles, encapsulants for electronic devices, coatings, and adhesives. In order to achieve desired functionality or to counteract degradation, it is necessary to correctly understand the curing reaction process and the mechanism of functionality on a molecular scale. However, there are limitations in capturing the molecular picture via experimental techniques, and molecular dynamics (MD) simulation approaches are effective. This review paper focuses on MD simulations and how they have been used for a better understanding of the curing process and cross-linked structure of epoxy resins. Methods for simulating the curing process, evaluation of thermal and mechanical properties of cured epoxy resin, application to realistic systems such as composites, and structural heterogeneity are described.