A quasicontinuum method for deformations of carbon nanotubes

Abstract

We present a coarse-graining computation for deformations of CNTs (carbon nanotubes) via QC (quasicontinuum), particularly targeting analysis of multi-waited carbon nanotubes. Higher order triangular elements are utilized for proper interpolation of atom positions of the CNT on the basis of QC approach. The computing scheme enables one to differentiate between the fully atomistic zone and the coarse-grained zone in the framework of the multiscale computing. Several numerical examples demonstrate the effectiveness and accuracy of the present methodology.