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Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture

Published online by Cambridge University Press:  03 March 2011

Markus J. Buehler
Markus J. Buehler*
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139
*
a) Address all correspondence to this author.e-mail: mbuehler@MIT.EDU
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Abstract

Using concepts of hierarchical multiscale modeling, we report development of a mesoscopic model for single-wall carbon nanotubes with parameters completely derived from full atomistic simulations. The parameters in the mesoscopic model are fit to reproduce elastic, fracture, and adhesion properties of carbon nanotubes, in this article demonstrated for (5,5) carbon nanotubes. The mesoscale model enables modeling of the dynamics of systems with hundreds of ultralong carbon nanotubes over time scales approaching microseconds. We apply our mesoscopic model to study self-assembly processes, including self-folding, bundle formation, as well as the response of bundles of carbon nanotubes to severe mechanical stimulation under compression, bending, and tension. Our results with mesoscale modeling corroborate earlier results, suggesting a novel self-folding mechanism, leading to creation of racket-shaped carbon nanotube structures, provided that the aspect ratio of the carbon nanotube is sufficiently large. We find that the persistence length of the (5,5) carbon nanotube is on the order of a few micrometers in the temperature regime from 300 to 1000 K.

Keywords

Elastic propertiesFractureNanoscale
Type
Articles
Information
Journal of Materials Research , Volume 21 , Issue 11 , November 2006 , pp. 2855 - 2869
Copyright
Copyright © Materials Research Society 2006

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