Effect of chemisorption structure on the interfacial bonding characteristics of graphene-polymer composites

The influence of the chemical functionalization of graphene on the interfacial bonding characteristics between graphene and polymer was investigated using molecular mechanics and molecular dynamics simulations. In this study, three chemical functionalization, (a) phenyl groups, (b) -C6H13 and(c) -C2H4(C2H5)2, which have the same number of carbon atoms, were chosen to investigate the influence of the structure of functionalized groups on the bonding energy and shear stress in the graphene-polyethylene (PE) composites. Our simulations indicated that, the interfacial bonding energy between the graphene modified by -C6H13 groups and PE matrix has the strongest enhancement, but the shear force between the graphene modified by -C2H4(C2H5)2 groups and PE matrix is the strongest in the graphene-polymer composites. Therefore, the suitable structure of chemical groups to the graphene surface may be an effective way to significantly improve the load transfer between the graphene and polymer when graphene is used to produce nanocomposites.