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Molecular mechanics of binding in carbon-nanotube–polymer composites

Published online by Cambridge University Press:  31 January 2011

Vincenzo Lordi  and
Nan Yao
Vincenzo Lordi
Affiliation:
Princeton Materials Institute, Princeton University, Princeton, New Jersey 08540
Nan Yao*
Affiliation:
Princeton Materials Institute, Princeton University, Princeton, New Jersey 08540
*
a)Address all correspondence to this author.[email protected]
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Abstract

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 interfacial 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 ∏-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.

Type
Articles
Information
Journal of Materials Research , Volume 15 , Issue 12 , December 2000 , pp. 2770 - 2779
Copyright
Copyright © Materials Research Society 2000

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