Molecular Dynamics Simulations of a Cross-linked Epoxy-resin Sample

Epoxy resins are thermosetting polymers with wide usage in dielectrics, adhesives, and other industrial applications. Microscopic simulations of these resins at different length scales and time scales are of interest in the context of understanding the property enhancement of epoxy-based composites due to incorporation of fillers, or degradation of the material due to aging. Molecular Dynamic (MD) simulations are an effective tool to model and characterize epoxy resins at atomic levels. In this paper, MD simulations are used to obtain cured epoxy resin samples, through different degrees of cross-linking of Bisphenol A diglycidyl ether (DGEBA) cross-linked with Diethylenetetramine (DETA). The density obtained from MD is consistent with the experimentally measured density of the uncured and cured epoxy reported in literature. Therefore, the computer sample of the composite thus obtained may now be used for computation of effective electrical and mechanical properties.