Investigation on mechanical and tribological properties of PTFE nanocomposites reinforced by surface-modified graphene using molecular dynamics simulations

Surface-modified nanoparticles are commonly used to improve the mechanical properties and wear resistance of polytetrafluoroethylene (PTFE). However, fewer studies have been devoted to quantitatively revealing the action mechanism of graphene (Gr) modified with different functional groups on the mechanical and tribological properties of PTFE. Herein, the effects of four functional groups (-OH, -NH2, -COOH, and -COOCH3 functional groups) on the surface of Gr nanosheets on the mechanical and tribological properties of PTFE nanocomposites are studied using molecular dynamics simulations. The results indicate that the incorporation of functional groups to the Gr surface is able to significantly improve the mechanical properties and wear resistance of the nanocomposites, and the COOH-functionalized Gr nanosheet shows the best reinforcing effect due to the synergistic effect of its own high surface roughness and strong interfacial interaction between itself and the matrix. It is also found that the friction coefficient of the nanocomposites is obviously increased by the inclusion of functionalized Gr nanosheets, and the greater the surface roughness of the functionalized Gr nanosheet, the more significant the growth of the friction coefficient of the nanocomposites. The pull-out test and confined shear simulation reveal that due to the increased interfacial shear strength and the isolation of functional groups, an inhomogeneous transfer film is formed at the friction interface, leading to a decreased anti-friction property. This study provides some guidance for the future design and development of polymer nanocomposites with excellent mechanical and tribological performance for use in extreme service conditions.