In the growing field of practical applications for single-walled carbon nanotubes (SWCNTs), there remains a need for simple and cost-efficient chiral specific separation. A theoretical understanding of these mechanisms could lead to rational polymer design for nanotube separation. Using the TINKER package with the MM3 force field parameters to model the behavior of SWCNTs of various chiralities as they bind to polycarbazoles. We observe that pi-pi stacking is the primary mechanism for binding, and wish to see how the chirality of the nanotubes involved affects binding, specifically metallic verus semiconducting nanotubes.

Theoretical modeling of wrapping of nanotubes with polycarbazole using molecular mechanics

243rd National Meeting (2012)

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