A Quasicontinuum Method for Deformations of Carbon Nanotubes
Jong Youn Park; Young-Sam Cho; Sung Youb Kim , Sukky Jun; and Seyoung Im

Source CMES: Computer Modeling in Engineering & Sciences, Vol. 11, No. 2, pp. 61-72, 2006
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Keywords Multiscale, Coarse-grained model, Carbon nanotube, Quasicontinuum method.
Abstract We present a coarse-graining computation for deformations of CNTs (carbon nanotubes) via QC (quasicontinuum), particularly targeting analysis of multi-walled 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.
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