Abstract :
Molecular dynamics simulations are carried out to analyze the process of solubilization of the armchair, metallic (10,10)
single-walled carbon nanotubes (SWCNTs) functionalized with poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene)
(PmPV-DOctOPV) polymer in toluene. Inter- and intra-molecular atomic interactions in the SWCNT þ PmPV-DOctOPV
þ toluene system are represented using condensed-phased optimized molecular potential for atomistic simulation studies
(COMPASS), the first ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and
condensed-phase properties of organic and inorganic materials.
The results obtained shows that due a strong bonding between the SWCNTs and the PmPV-DOctOPV, a homogeneous toluene
suspension of the SWCNTs functionalized with PmPV-DOctOPV, obtained via processes such as the sonication, is stable and
can be used for separation of the SWCNT bundles into individual nanotubes.
# 2004 Elsevier B.V. All rights reserved
