탄소나노튜브의 변형에 대한 적응 낱알 만들기 접근

Abstract

We propose a coarse-graining method for multiscale analysis of CNT (Carbon Nano Tube) deformations. For fully non-local quasicontinuum, high-order interpolation functions are adopted for finding deformed positions of atoms on the curved structure. Inner displacement between two sublattice of the graphene sheet is introduced to ensure the equilibrium configuration of CNT. The "cluster" concept, which facilitates energy approximation for deformed CNTs, is extended to select the vertices of elements or subdivided regions regardless of the positions of carbon atoms. By defining two remeshing criterion based on deformation, we implement adaptive meshing in the method. The deformation and strain energy for the adaptive coarsegrained model of single-walled CNT are in good agreement with those of fully atomistic models in bending simulation.