Open Access

ARTICLE

A Quasicontinuum Method for Deformations of Carbon Nanotubes

Jong Youn Park¹, Young-Sam Cho², Sung Youb Kim¹, Sukky Jun³, Seyoung Im¹
1 Department of Mechanical Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea
2 Department of Future Technology, Korea Institute of Machinery and Materials (KIMM), Daejeon, Korea
3 Department of Mechanical and Materials Engineering, Florida International University, Miami, Florida, USA

Computer Modeling in Engineering & Sciences 2006, 11(2), 61-72. https://doi.org/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.

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Keywords

Multiscale, Coarse-grained model, Carbon nanotube, Quasicontinuum method.

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