On the interfacial characteristics of polyethylene/single-walled carbon nanotubes using molecular dynamics simulations

S Rouhi and Y Alizadeh and R Ansari, APPLIED SURFACE SCIENCE, 292, 958-970 (2014).

DOI: 10.1016/j.apsusc.2013.12.087

Molecular dynamics simulations are used to study the interactions between polyethylene and single-walled carbon nanotubes. The effect of initial angle of polyethylene chain and nanotube axis is investigated. To study the influence of nanotube geometry on the interfacial properties of polyethylene/nanotube system, a range of nanotubes with different radii are considered. Besides, the influences of temperature and polyethylene chain length on the final conformation of polyethylene chain adsorbed on the nanotube surface are studied. It is shown that the polymer chain structures adsorbed on the armchair and zigzag single- walled carbon nanotubes are almost similar. Finally, systems containing a nanotube placed at the center of multiple polyethylene chains are studied. Long parallel patterns are observed in the final morphologies of multiple chains placed beside the single-walled carbon nanotube. (C) 2013 Elsevier B.V. All rights reserved.

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