Tradeoff in interfacial shear strength and elastic properties in functionalized graphene oxide nanocomposites

Graphene oxide (GO) nanoplatelets can be used to reinforce neat resin or the matrix phase of fiber composites for improved mechanical properties. Although the oxygen content levels in GO and reduced graphene oxide (rGO) strongly influence the interface with the polymer, experimental-based optimization of the oxygen content for enhanced composite properties is difficult and time-consuming. Fortunately, molecular dynamics (MD) simulation can be used to efficiently predict the interfacial properties of composite on the molecular level and provide physical insight into the effect of the oxygen content of rGO. In this study, MD is used to predict the elastic properties of rGO/epoxy interfaces and the corresponding interfacial shear strength (IFSS) for different oxygen content levels. The results indicate that increasing levels of oxygen in rGO results in interfaces with a reduced in-plane elastic modulus but a substantially higher IFSS. These results are important for the design of rGO/epoxy composites for specific engineering applications.