Steinbuch Centre for Computing (SCC)

Highly Selective Dispersion of Single-Walled Carbon Nanotubes via Polymer Wrapping: A Combinatorial Study via Modular Conjugation

  • author:

    P. Gerstel, S. Klumpp, F. Hennrich, A. Poschlad, V. Meded, E. Blasco, W. Wenzel, M. M. Kappes and C. Barner-Kowollik 

  • place:

    ACS Macro Letters 3, 10-15 

  • date: 2014
  • Fourteen different "hairy-rod" conjugated polymers, 9,9-dioctylfluorene derivatives entailing 1,2,3-triazole, azomethine, ethynyle, biphenyle, stilbene, and azobenzene lateral units, are synthesized via modular conjugation and are systematically investigated with respect to their ability to selectively disperse SWCNTs. Four polymers of the azomethine type, with unprecedented selectivity toward dispersing (8,7), (7,6), and (9,5) SWCNT species, have been identified. In particular, azomethine polymers, herein applied for the first time for SWCNT dispersion, have been evidenced to be very effective in the highly selective solubilization of SWCNTs. The experimentally observed selectivity results are unambiguously supported by molecular dynamics simulations that account for the geometrical properties and deformation energy landscape of the polymer. Specifically, the calculations accurately and with high precision predict the experimentally observed selectivity for the (7,6) and (9,5) conformations.