Selective Interaction in a Polymer−Single-Wall Carbon Nanotube Composite

Purification and enhanced processability of carbon nanotubes have previously been achieved through interaction with a conjugated polymer. In particular, microscopy and Raman spectroscopy indicate a selective interaction between single-walled carbon nanotubes and a conjugated polymer. Until now, there has been no extensive theoretical investigation into the interaction between polymer and carbon nanotubes. An atomistic molecular dynamics computer simulation in conjunction with experimental evidence is used to elucidate the nature of the interaction. Computational time was reduced by representing carbon nanotubes as a force field. Our calculations indicate an extremely strong noncovalent binding energy. Furthermore, the correlation between the chirality of the nanotubes and mapping of the polymer onto the lattice is discussed.