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

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 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.