Multi-scale modeling of nonlinear mechanical behavior of polymer/SWNT nanocomposites: Investigation of interphase

In this study, a multi-scale modeling was performed to study the behavior of polymer/single wall carbon nanotube (SWNT) nanocomposite under tensile, bending and torsional loading conditions. To determine the mechanical properties of both armchair and zigzag SWNTs, a finite element (FE) model of SWNT based on the molecular mechanics theory was proposed in which the SWNT was considered as a 3-D frame with C-C bonds as load bearing components. To model the nonlinear behavior of C-C bonds, the modified Morse interatomic potential was used.