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.
University of Minnesota M.S. thesis. May 2010. Major: Mechanical Engineering. Advisors: Traian Dumitrică and Roberto Ballarini. 1 computer file (PDF); v, 49 pages, appendices A-C.
Anderson, Tyler O..
A Multiscale methodology for modeling carbon nanotube mechanics with discrete element method.
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