Multiscale modeling for mechanical properties of carbon nanotube reinforced nanocomposites subjected to different types of loading

Multiscale modeling was presented for the nonlinear properties of polymer/single wall carbon nanotube (SWNT) nanocomposite under tensile, bending and torsional loading conditions. To predict the mechanical properties of both armchair and zigzag SWNTs, a finite element (FE) model based on the theory of molecular mechanics was used. For reducing the computational efforts, an equivalent cylindrical beam element was proposed, which has the unique advantage of describing the mechanical properties of SWNTs considering the nonlinearity of SWNT behavior. For a direct evaluation of the rigidities of the proposed equivalent beam, the data obtained through atomistic FE analyses of SWNT were fitted to six different equations, covering the three types of loading for both armchair and zigzag configurations. The proposed equivalent beam element was then used to build a cylindrical representative volume element (RVE) using which the effects of the interphase between SWNT and the polymer on the mechanical properties of RVE could be studied. It was found that while the interphase has a small effect on the nanocomposite stiffness, the ratio of (SWNT length)/(RVE length) dramatically affects the nanocomposite stiffness. (C) 2011 Elsevier Ltd. All rights reserved.