Multiscale-Based Simulations of Longitudinal Mechanical Behaviors of Single-Walled Carbon Nanotubes Reinforced Polymer Nanocomposites

Longitudinal elastic mechanical behavior of the armchair and zigzag single-walled carbon nanotubes (SWCNTs) and the SWCNTs reinforced polymer nanocomposites are investigated. Finite element analysis (FEA) models of the SWCNTs and the SWCNTs reinforced polymer nanocomposites are developed utilizing multiscale modeling technique along with molecular structural mechanics (MSM), which provides material properties at molecular scale and establishes relations between the steric potential energy and the classic structural mechanics. Material properties of C-C bond were obtained using multiscale-based modeling method with the consideration of shear deformation. In addition, for the interphase layer interaction between the carbon molecules of SWCNTs and the molecules of polymer matrix, multiscale-based modeling method was utilized to obtain the stiffness of nonlinear spring elements representing the van der Waals interaction. It is observed that the mechanical behavior of the SWCNTs reinforced polymer nanocomposites is dictated by the mechanical behavior of the SWCNTs embedded in the polymer matrix. Furthermore, varying radius and length of the SWCNTs would affect the longitudinal elastic mechanical properties of the SWCNTs reinforced polymer nanocomposites. Specifically, the simulation results had demonstrated that longitudinal elastic mechanical properties of the SWCNTs reinforced polymer nanocomposites would vary due to different loading conditions applied, i.e., discrete and continuous loading conditions.