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Summary: Effective coarse-grained simulations of superthick multiwalled carbon
nanotubes under torsion
Jian Zou,1
Xu Huang,1
Marino Arroyo,2
and Sulin Zhang1,a
1
Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park,
Pennsylvania 16802, USA
2
Department of Applied Mathematics 3, LaCàN, Universitat Politècnica de Catalunya (UPC), Barcelona
08034, Spain
Received 6 November 2008; accepted 15 December 2008; published online xx xx xxxx
Under torsion and beyond the buckling point, multiwalled carbon nanotubes MWCNTs develop a
periodic wavelike rippling morphology. Here, we show that torsional rippling deformations can be
accurately described by a simple sinusoidal shape function. Combining this observation with the
geometry optimization, we develop an effective coarse-grained model that reproduces the complex
nonlinear mechanical responses of thick MWCNTs under torsion predicted by large-scale atomistic
simulations. Furthermore, the model allows us to simulate superthick tubes, inaccessible by other
coarse-grained methods. With this effective coarse-grained model, we show from an energetic
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