Tailoring Pull-out Properties of Single-Walled Carbon Nanotube Bundles by Varying Binding Structures through Molecular Dynamics Simulation

LY Zhang and XQ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3200-3206 (2014).

DOI: 10.1021/ct5001473

Single-walled carbon nanotubes (SWCNTs) have demonstrated a remarkable capacity for self-assembly into nanobundles through intermolecular van der Waals interactions, bestowing these agglomerates extraordinary mechanical, thermal, and electrical properties. However, how to improve the binding ability of SWCNT bundles to mitigate the delamination and sliding effects between individual nanotubes remains to be further investigated. By utilizing molecular dynamics simulation, here we present the construction of SWCNT bundles with discrete cylindrical and continuous helical binders by noncovalent coating of the bundle surface with sp(2)-hybridized carbon networks. Meanwhile, by modifying the binding potentials between the binder and SWCNT bundles to mimic the different binding types actually used, the bound SWCNT bundle presents a variety of distinct mechanical properties unmatched by unbound bundles. The pull-out tests with discrete binders portray an intriguing force displacement curve which can help determine the number of discrete binders used in the system. SWCNT bundles with binders depict unique mechanical properties which can differentiate them from unbound SWCNT bundles. These findings provide compelling evidence that bound SWCNT bundles will open up novel avenues for a variety of applications, especially in nanocomposites.

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