Atomistic modeling of solubilization of carbon nanotubes by non-covalent functionalization with poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene)

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 + PmPV-DOctOPV + 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