A Cross-Scale Characterization of Interface Properties between Carbon Nanotubes and Polymer Matrix

This paper discusses the methods of promoting covalent bonds between polymer and carbon nanotubes to make high performance composites. Such methods involve attachment of chemical moieties (i.e. functional groups) to the sidewalls of carbon nanotubes, introduction of mechanical deformation on nanotubes, or generation of radicals on the polymer chains using free radical generators. The implementation of the latter method is demonstrated at both quantum mechanics and molecular dynamics levels.

[1]  Liangchi Zhang,et al.  Nanotube functionalization and polymer grafting: An ab initio study , 2004 .

[2]  Liangchi Zhang,et al.  Chemical Bonding in Polyethylene−Nanotube Composites: A Quantum Mechanics Prediction , 2004 .

[3]  D. Yan,et al.  Controlled functionalization of multiwalled carbon nanotubes by in situ atom transfer radical polymerization. , 2004, Journal of the American Chemical Society.

[4]  Daniel E. Resasco,et al.  Functionalization of Single-Walled Carbon Nanotubes with Polystyrene via Grafting to and Grafting from Methods , 2004 .

[5]  P. Ajayan,et al.  Single-step in situ synthesis of polymer-grafted single-wall nanotube composites. , 2003, Journal of the American Chemical Society.

[6]  Otto Zhou,et al.  Fabrication and Properties of Composites of Poly(ethylene oxide) and Functionalized Carbon Nanotubes , 2002 .

[7]  M. Shaffer,et al.  Polystyrene grafted multi-walled carbon nanotubes. , 2002, Chemical communications.

[8]  J. Pople,et al.  Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements , 2002 .

[9]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[10]  Jun Liu,et al.  Surfactant-assisted processing of carbon nanotube/polymer composites , 2000 .

[11]  Linda S. Schadler,et al.  LOAD TRANSFER IN CARBON NANOTUBE EPOXY COMPOSITES , 1998 .

[12]  Eklund,et al.  Solution properties of single-walled carbon nanotubes , 1998, Science.

[13]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[14]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[15]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[16]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[17]  Kausala Mylvaganam,et al.  Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes , 2004 .

[18]  A. Patil,et al.  Fullerene grafted hydrocarbon polymers , 1997 .