Molecular dynamics simulations of defective CNT-polyethylene composite systems

Although single-walled carbon nanotubes (SWCNTs) are found to have remarkable mechanical properties, a substantial variation in the reported performance data is observed in the literature. These discrepancies may be attributed to the presence of nanoscale defects, among other factors. In this paper, the effects of Stone–Wales defects on the mechanical properties of composites reinforced with SWCNTs are studied using molecular dynamics (MD) simulations. Our simulations showed that the longitudinal Young’s modulus of the composite is strongly dependent on the number of Stone–Wales defects and CNT volume fraction.