Multi-scale Modeling of Multi wall Carbon Nanotube

다중벽 탄소 나노튜브의 멀티스케일 모델링

Fully non-local Quasicontinuum method using sub-divided region with Hermite interpolation function is proposed for simulation of carbon nanotube. Tersoff-Brenner potential is adopted for interaction of bonded atoms and also van der Waals force for non-bonded interaction. Bending of single wall carbon nanotube with chirality (20,0) and 15nm length is simulated up to 90 degree. Bending of double wall carbon nanotube with chirality (20,0) and (12,0) is simulated up to 65 degree. Bending of four wall carbon nanotube is simulated up to 45 degree.