Atomistic Modeling of Solubilization of Carbon Nanotubes by Non-covalent Functionalization with Poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene)

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 + 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.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2004
Accession Number
ADA597281

Entities

People

  • G Cao
  • M. Grujičić
  • W. N. Roy

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Calorific Value
  • Carbon Nanotubes
  • Chemical Properties
  • Computational Chemistry Methods
  • Computational Science
  • Conjugated Polymers
  • Decomposition
  • Dihedral Angle
  • Engineering
  • Fullerenes
  • Inorganic Materials
  • Materials
  • Materials Science
  • Mechanical Properties
  • Molecular Dynamics
  • Paper
  • Simulations

Fields of Study

  • Chemistry

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry