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

Markus J. Buehler's picture

Using concepts of hierarchical multi-scale 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 one to model the dynamics of systems with hundreds of ultra-long 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 nanotubes 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 µm in the temperature regime from 300K to 1000K.


Self-folded single wall carbon nanotube

Figure: This snapshots shows a self-folded CNT.  We show that such self-folded structures are stable beyond a critical aspect ratio of the CNT.  

This is a reprint of the article that appeared as:

M.J. Buehler,
"Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding and fracture", Journal of Materials Research, Vol. 21 (11), pp. 2855-2869 (2006).

PDF icon CNT-folding_JMR_2006.pdf987.54 KB


Henry Tan's picture

bead-spring chain model is very interesting.

Mahdi Kazemzadeh's picture

Despite this fact that your model is a very unique and new one, considering the intraction of multiple CNTs or their assembly and your other assumptions like spring simulators as internal forces between carbon atoms all were clever ideas. Reading your papers always are interesting for people who are working in this area.

Anyway like what my supervisor say, before reading any new topics in atomistic modelling or physical behaviour of materials have a look at Dr. Buehler papers. He has thought about them already before anyone else!! Finding topics getting more difficult.

Waiting for your new articles and papers, which I am following.     

Mahdi Kazemzadeh

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