Molecular mechanics of binding in carbon-nanotubepolymer composites

Vincenzo Lordi, Nan Yao

Research output: Contribution to journalArticlepeer-review

383 Scopus citations


Nanoscale composites have been a technological dream for many years. Recently, increased interest has arisen in using carbon nanotubes as a filler for polymer composites, owing to their very small diameters on the order of 1 nm, very high aspect ratios of 1000 or more, and exceptional strength with Young's modulus of approximately 1 TPa. A key issue for realizing these composites is obtaining good interracial adhesion between the phases. In this work, we used force-field based molecular mechanics calculations to determine binding energies and sliding frictional stresses between pristine carbon nanotubes and a range of polymer substrates, in an effort to understand the factors governing interfacial adhesion. The particular polymers studied were chosen to correspond to reported composites in the literature. We also examined polymer morphologies by performing energy-minimizations in a vacuum. Hydrogen bond interactions with the π-bond network of pristine carbon nanotubes were found to bond most strongly to the surface, in the absence of chemically altered nanotubes. Surprisingly, we found that binding energies and frictional forces play only a minor role in determining the strength of the interface, but that helical polymer conformations are essential.

Original languageEnglish (US)
Pages (from-to)2770-2779
Number of pages10
JournalJournal of Materials Research
Issue number12
StatePublished - Dec 2000

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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