Molecular Dynamics Simulation of Carbon Nanotube-Reinforced Polymer Nanocomposites

Carbon nanotube-reinforced polymer nanocomposites have attracted great attention from research centers, due to their enhanced mechanical properties, and many studies have been performed for development of such materials. Many experimental and theoretical studies have investigated the effect of different parameters on the properties of these materials. However, there are some limitations associated with experimental methods, such as fabrication problems and high levels of costs. Hence, molecular simulations are growingly applied for study of properties and behavior of polymer/CNT nanocomposites. In this study, the molecular dynamics method was used to calculate the mechanical properties of CNT-reinforced epoxy nanocomposites. Since epoxy is a two-component thermoset polymer, the molecular dynamics method was utilized to create cross links between the monomers. Thereafter, cross-linked epoxy polymer and carbon nanotubes were used to construct the nanocomposite with containing 1-5 wt.% of CNTs. Finally, elastic constants of nanocomposite including Young’s and shear moduli were calculated using the constant-strain method. The results of simulations revealed that the mechanical properties of CNT-reinforced epoxy polymer were improved in comparison to those of pure polymer.