Molecular mechanics of binding in carbon-nanotube–polymer composites

By Vincenzo Lordi, N. Yao. 2000

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Energy absorption capability of nanocomposites: A review (2009, methodology): “Lordi and Yao [134] used MD to study the binding energies and sliding frictional stresses between pristine CNTs and a range of polymer substrates, and found that they play only a minor role in determining the strength of the interface.”
A carbon nanotube strain sensor for structural health monitoring (2006, background): “Adding a polymer to pristine nanotubes improves interfacial adhesion between the phases and achieves a stronger bond between the polymer and nanotubes by forming a helical polymer conformation [ 28 ].”
On the effective elastic moduli of carbon nanotubes for nanocomposite structures (2004, background): “and computational studies have been conducted to isolate the intrinsic contribution of the interfacial bond between the nanotubes and the polymeric matrix in composites [7–11].”
Prediction of elastic properties of carbon nanotube reinforced composites (2004, background): “To avoid weak interfacial strength, Lordi & Yao (2000) conjectured that the chains of polymer, wrap the nanotube.”
Computational and experimental study of interfacial bonding of single-walled nanotube reinforced composites (2004, methodology): “Lordi and Yao [32] used force-field based molecular mechanics calculations to determine the binding energies and sliding frictional stresses between the nanotubes and different polymer matrices.”