Analysis of structure characteristics in laminated graphene oxide nanocomposites using molecular dynamics simulation

The characteristics of laminated graphene oxide (LGO) nanocomposite, which are expected to be used for highly functional composites, are known to be related to its microstructure. In this study, we investigate the influences of hydrogen-bonding and cross-linked network structures on the initial stiffness and yield stress, using molecular dynamics simulations. Our results show that each structure increases the mechanical properties, and the combination of these structures strengthens the properties. Moreover, we found that the physical origin of the enhancement is cross-linked networks that generate stretched polymers connecting graphene sheets. Our study concludes by suggesting an appropriate selection of materials for high-performance LGO nanocomposites.