Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulation

Load transfer of the graphene/carbon nanotube (CNT)/polyethylene hybrid nanocomposite is studied here from molecular dynamics (MD) simulations. Simulations of this composite material under uniaxial tension were conducted by varying CNT’s position and diameter in the polymer matrix. The obtained results show that: (1) The peak strength of stress and strain evolution in the polymer matrix is lower than the peak strength of the graphene/graphene and graphene/polymer interfaces. Hence, the damage zone is always located in the polymer matrix. (2) Agglomerated two-layer graphenes do not possess an increased value in the peak strength compared with single-layer graphene-reinforced polymer nanocomposite (PNC), while two separate layers of graphene show slightly higher peak strength. (3) The largest peak strength is observed before CNT moves to the center of the polymer matrix. The damage location moves from the upper to the lower part of CNT when the CNT is located at the centre of polymer matrix. (4) The influence of the CNT diameter on the peak strength is not obvious, while the damage location and shape in the polymer matrix changes with respect to varying CNT diameters. In addition, the damage zone always falls outside the interphase zone.