Effects of Stoichiometry on Properties of DGEBF/DETDA Epoxy Using Molecular Dynamics

This article details the molecular modeling of full and off-stoichiometry models of the DGEBF/DETDA epoxy system using Molecular Dynamics to predict the mechanical properties as a function of the crosslinking density. The Reactive Interface Force Field (IFF-R) is implemented in this work to simulate mechanical deformation. The “fix bond/react” command in LAMMPS is used to simulate crosslinking between epoxy monomers. The results show that the predicted mass density, volumetric shrinkage, and bulk modulus have a strong dependence on the stoichiometry of the epoxy.