Mechanical Properties of CNT-Reinforced Polymer Nano-composites: A Molecular Dynamics Study

Understanding the mechanism underlying the behavior of polymer-based nanocomposites requires investigation at the molecular level. In the current study, an atomistic simulation based on molecular dynamics was performed to characterize the mechanical properties of polycarbonate (PC) nanocomposites reinforced with single-walled armchair carbon nanotubes (SWCNT). The stiffness matrix and elastic properties such as Young’s modulus, shear and bulk moduli, and Poisson’s ratio for the pure PC and PC/CNT nanocomposites were estimated using the constant-strain method. In this research, this method was used for the first time to investigate the effects of different parameters, such as the effects of weight fraction and aspect ratio of CNTs on the elastic properties of PC/SWCNT nanocomposites. From the computational results, the elastic moduli of PC/CNT nanocomposites increased with increasing the amount of incorporated CNTs, while their aspect ratio (l/d) also increased. A significant increase in the elastic modulus (41.2%) was observed, even with the addition of a small quantity (2.4 wt%) of SWCNTs. Upon addition of about 6.9 wt% of SWCNTs, the elastic modulus increased by almost 52%.