Molecular Dynamics Simulation and Experimental Study on the Mechanical Properties of Functionalized Graphene-Enhanced...

The reinforcement mechanism of functionalized graphene nanosheets (GNS) on the mechanical properties of polyetheretherketone (PEEK)/polytetrafluoroethylene (PTFE) composites was investigated. Composite specimens were fabricated using PGNS, as well as GNS grafted with hydroxyl, carboxyl (-COOH) and amino functional groups, and mechanical characterizations were conducted on the prepared specimens. The results demonstrated that carboxyl-functionalized GNS (COOH-GNS) exhibited the most remarkable reinforcing effect on PEEK/PTFE composites, with its elastic modulus, tensile strength, yield strength and compressive modulus increased by 47.09%, 31.1%, 45.16% and 20.91%, respectively, compared with PGNS-reinforced composites. Combined with experimental measurements and molecular dynamics simulations, the reinforcement mechanism of this composite system was elucidated. The functional groups on the surface of GNS can induce interfacial interactions with the PEEK/PTFE matrix, by which the mobility of polymer molecular chains is restricted, the deformation and slippage of molecular chains are suppressed, and the interfacial bonding between GNS and the polymer matrix is simultaneously strengthened. The enhancement of interfacial binding energy, the reduction in free volume in the composite system, and the restriction of polymer molecular chain mobility were identified as the critical atomic-scale mechanisms responsible for the improvement of the macroscopic mechanical properties of the composites.