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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 3
BKCSDE 33(3)
March 20, 2012 

Molecular Dynamics Simulation Study on the Carbon Nanotube Interacting with a Polymer
Leton C. Saha, Shabeer A. Mian, Joonkyung Jang*
Carbon nanotube, Polymer, Molecular dynamics simulation, Deformation, Binding energy
Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.
893 - 896
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