Distinct Element Method Simulations of Carbon Nanotube Systems

What a methodology and a software designed for large-scale engineering problems have to do with carbon nanotubes? See J. Nanotechnol. Eng. Med. 1, 041009 (2010).

We propose distinct element method modeling of carbon nanotube systems.   The atomic-level description of an individual nanotube is coarse-grained into a chain of spherical elements that interact by parallel bonds located at their contacts.The spherical elements can lump multiple translational unit cells of the CNT, and have both translational and rotational degrees of freedom. The discrete long ranged interaction between nanotubes is included in a van der Waals contact that acts simultaneously with the parallel bonds. The created mesoscopic model is put into service by simulating  with the PFC3D code of Itasca, a realistic carbon nanotube ring. The ring morphology arises from the energy balance stored inboth parallel and van der Waals bonds.

T. Anderson, E.Akatyeva, I. Nikiforov, D. Potyondy, R. Ballarini, and T. Dumitrică, Towards Distinct Element Method Simulations of Carbon Nanotube Systems, ASME Journal of Nanotechnology in Engineering and Medicine 1, 041009 (2010).