A mesoscopic computational model is developed for simulation of the collective behavior of carbon nanotubes (CNTs) in CNT-based materials. The model adopts a coarse-grained representation of a CNT as a sequence of stretchable cylindrical segments defined by a chain of nodes. The dynamic behavior of CNTs is governed by the equations of motion for the nodes, enabling computationally efficient “molecular dynamics-type” simulations. The internal part of the mesoscopic force field takes into account stretching and bending of individual CNTs. A novel computationally-efficient “tubular” potential method is developed for the description of van der Waals interactions among the nanotubes. The parameterization of the “tubular” potential is based on an interatomic potential for non-bonded interactions between carbon atoms. The application of the mesoscopic model to simulation of systems consisting of hundreds of CNTs demonstrates perfect energy conservation for times as long as tens of nanoseconds. Self-assembly of CNTs into bundles with hexagonal ordering of nanotubes is observed in simulations performed for systems with initial random orientation of CNTs.

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