Effect of polymer matrix and nanofiller on non-bonding interfacial properties of nanocomposites

To investigate the effect of polymer matrix and nanofiller on interfacial mechanical properties of their resulting nanoreinforced composites, pull-out tests of different nanofillers, such as graphene (GE), graphane (GA) and carbon nanotube (CNT), from various polymer matrix including polyethylene (PE), poly(methyl methacrylate) (PMMA), polytetrafluoroethylene (PTFE) and poly(vinylidene chloride) (PVDC), are simulated using molecular dynamics method (MD). The velocity-load model is applied in MD simulations, and the variation of non-bonding energy (van der Waals interaction), pull force and the average interfacial shear strength (ISS) in the pull-out process are obtained and presented graphically. Under the same mass density, when PE is used as polymer matrix for GE and CNT nanofillers, the resulting nanoreinforced composite possesses the highest non-bonding interfacial energy and the strongest ISS, and the pull force required for pulling out the nanofiller is the largest. For GA nanofiller, the GA-PMMA produces the highest non-bonding interfacial energy and the ISS. With the increase of diameter of CNT, the effect of its reinforcement becomes weak gradually. The chirality of GE does not influence the interfacial mechanical property of GE-reinforced nanocomposite. The (3, 3) CNT nanofiller produces the almost identical interfacial characteristic compared with GE nanofiller. However, when the GA nanofiller is used, the non-bonding energy, pull force and the average ISS of nanocomposite increases by nearly 100%.