Achievement

Carbon-based nanomaterials have been used as fillers in nanocomposites due to their potential for improving tensile strength and modulus. In this research, graphene and modified graphene were used as fillers in polypropylene (PP) to simulate nanocomposite systems. All calculations were performed with Accelrys' Material Studio 3.2 using the COMPASS forcefield. Static mechanical properties measured via molecular mechanics did not show differences among the four systems, but this method assumes isotropic behavior. Simulated stress-strain curves showed a trend in improvement of the tensile modulus over the neat PP (0.47±0.09 GPa), with a distinctly larger modulus for the end-modified graphene/PP system (0.75±0.17 GPa). Two simulations of unmodified graphene/PP systems underwent delamination events with the applied stress while none of the other systems showed similar behavior. This implies that the modified graphene nanocomposites will have improved strength over the unmodified systems.