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 one to model the dynamics of systems with hundreds of ultra-long carbon nanotubes over time scales approaching microseconds.