MD modeling of epoxy-base nanocomposites reinforced with functionalized graphene nanoplatelets

Document Type

Conference Proceeding

Publication Date



Department of Mechanical Engineering-Engineering Mechanics


The impact on the mechanical properties of aerospace epoxy materials reinforced with pristine Graphene Nanoplatelets (GNP), highly concentrated Graphene Oxide (GO), and Functionalized Graphene Oxide (FGO) has been investigated in this study. Molecular Dynamics (MD) using a reactive force field (ReaxFF) has been employed in predicting the effective mechanical properties of the interphase region of the three proposed nanocomposite materials at the nanoscale level. A systematic computational approach to simulate the reinforcing nanoplatelets and probe their influence on the mechanical properties of the epoxy matrix are included in this study. The nanoscale outcome indicates a significant degradation in the in-plane elastic Young’s (decreased by ~89%) and shear (decreased by ~72.5%) moduli of the nanocomposite when introducing large amounts of oxygen and functional groups to the robust sp2 structure of the GNP. However, the wrinkled morphology of GO and FGO improves the nanoplatelet-matrix interlocking mechanism which produces a significant improvement in the out-of-plane shear modulus (increased by ~95%). The influence of the nanoplatelet content and aspect ratio on the mechanical response of the nanocomposites has also been determined in this study. Generally, the predicted mechanical response of the bulk nanocomposite materials demonstrates an improvement with increasing nanoplatelet content and aspect ratio. The results show good agreement with experimental data available from the literature.

Publication Title

American Society for Composites 2019