A Multiscale methodology for modeling carbon nanotube mechanics with discrete element method

Abstract

Using concepts of hierarchical multiscale modeling, we describe the development of a discrete element mesoscopic model for carbon nanotubes with intra-wall parameters derived from tight-binding atomistic simulations. This model was implemented in the Particle Flow Code (PFC) software developed by Itasca Consulting Group, Inc. This software is currently used for solving mainly macroscopic, geomechanical problems. In the mesoscale model, the effect of covalent carbon-carbon bonding is captured via the PFC standard parallel bonds. Long-range van der Waals forces developed between the tubes are described with a user-defined contact model of Lennard-Jones type, which is designed to work concurrently with the parallel bond logic. To demonstrate the utility of this methodology, we apply the mesoscopic model to study self-assembly processes, including self-folding and bundle formation.