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    A Quasicontinuum Method for Deformations of Carbon Nanotubes

    Jong Youn Park1, Young-Sam Cho2, Sung Youb Kim1, Sukky Jun3, Seyoung Im1

    CMES-Computer Modeling in Engineering & Sciences, Vol.11, No.2, pp. 61-72, 2006, DOI:10.3970/cmes.2006.011.061

    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. More >

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