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Distinct element method for multiscale modeling of cross-linked carbon nanotube bundles: From soft to strong nanomaterials

Published online by Cambridge University Press:  22 December 2014

Igor Ostanin
Department of Civil Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA
Roberto Ballarini
Department of Civil and Environmental Engineering, University of Houston, Houston, Texas 77204, USA
Traian Dumitrică*
Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA; and Department of Civil Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA
a)Address all correspondence to this author. e-mail:
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Predicting the impact of cross-links on the mechanics of carbon nanotube-based materials is a challenging endeavor, as the micro- and nanostructure is composed of continuous nanofibers, discontinuous interfaces, and covalent bridges. Here we demonstrate a new modeling solution in the context of the distinct element method (DEM). By representing nanotubes as bonded cylinder segments undergoing van der Waals adhesion, viscous friction, and contact bonding, we are able to simulate how cross-linking transforms a soft bundle into a strong one. We predict that the sp3-sp cross-links formed by interstitial carbon atoms can improve the tensile strength by an order of magnitude, in agreement with experiment and molecular dynamics simulations. The DEM methodology allows performing the multiscale simulation needed for developing strategies to further enhance the mechanical performance.

Copyright © Materials Research Society 2015 

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