Molecular Mechanism of Physical and Mechanical Improvement in Graphene/Graphene Oxide‐Epoxy Composite Materials

The performance provided by graphene (Gr) and graphene oxide (GO) additives can be improved by achieving strong adhesion and uniform dispersion in the epoxy resin matrix. In this study, molecular modeling and simulation of DGEBA/DETA based epoxy nanocomposites containing Gr and GO additives were performed. Density functional theory and molecular dynamics simulations were used to investigate interfacial interaction energies and Young's Modulus. Improvement in the interaction energies was studied by controlling the epoxy:hardener ratio, type and the number of oxygen-containing functional groups on the GO, the mass percentage of Gr/GO filler in the epoxy matrix, size and dispersion of GO in the cell. It was demonstrated that functional groups with up to 10 % oxygen content in GO significantly increase interfacial interaction energy for large size Gr/GO. Increasing DETA type amine ratio in the preparation of epoxy polymers increases the interaction energy for high oxygen content while decreasing the interaction energy for low oxygen content in GO for small size GO with edge functional groups. The performance of material dramatically decreased even at high DETA hardener and high GO mass percentages when the aggregation factor of Gr/GO was included in simulations that explain lower Gr/GO percentages in the experimental studies.