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

نویسندگان

  • M. Grujicic
  • G. Cao
  • W. N. Roy
چکیده

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. Interand 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. PACS: 81.05.Tp (Fullerenes and related materials)

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تاریخ انتشار 2014