Effect of nonbonded interactions on the mechanical properties of single-walled carbon nanotubes

A three-dimensional finite element (FE) model for the prediction of mechanical properties of defect-free carbon nanotubes (CNTs) is developed by incorporating the universal force field (UFF) potential energy with an analytical molecular structural model. Based on the use of beam and nonlinear truss rod elements, the effects of nanotube diameter and chirality on the elastic properties of SWCNTs are investigated. Additionally, the effect of van der Waals (vdW) interactions on mechanical properties of SWCNTs was studied based on the Lennard-Jones (LJ) model. The findings are in good agreements with the existing theoretical and experimental results.