The absorption and diffusion of polyethylene chains on the carbon nanotube: The molecular dynamics study

Jia Liu, Xiao Lin Wang, Li Zhao, Gang Zhang, Zhong Yuan Lu, Ze Sheng Li

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Classical molecular dynamics simulations have been used to investigate the absorption and diffusion behavior of polyethylene (PE) chains on the surface of the side-wall of the carbon nanotube (CNT). Different degrees of polymerization from 50 to 80 at separate temperatures of 300, 400, 500, and 600 K are considered. Through the simulation, it is examined that the PE chains are absorbed on the surface of CNT and form stable composites with the nanotube as capsules. It is found that the most probable distance between the CNT and the C atoms in backbone of PE molecules only attribute to the temperature, and at T = 300 K, this distance is about 3.8 Å. Furthermore, the pattern of the composites mainly depends on the temperature and the length matching of the chains and the CNT. In particular, the PE chains keep approximately linear conformation, and extend along the axis of the CNT at the room temperature.

Original languageEnglish (US)
Pages (from-to)272-280
Number of pages9
JournalJournal of Polymer Science, Part B: Polymer Physics
Volume46
Issue number3
DOIs
StatePublished - Feb 1 2008

Fingerprint

Carbon Nanotubes
Polyethylene
Molecular dynamics
Polyethylenes
polyethylenes
Carbon nanotubes
carbon nanotubes
molecular dynamics
Temperature
composite materials
Composite materials
capsules
Nanotubes
Capsules
temperature
Conformations
nanotubes
polymerization
simulation
Polymerization

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

Liu, Jia ; Wang, Xiao Lin ; Zhao, Li ; Zhang, Gang ; Lu, Zhong Yuan ; Li, Ze Sheng. / The absorption and diffusion of polyethylene chains on the carbon nanotube : The molecular dynamics study. In: Journal of Polymer Science, Part B: Polymer Physics. 2008 ; Vol. 46, No. 3. pp. 272-280.
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abstract = "Classical molecular dynamics simulations have been used to investigate the absorption and diffusion behavior of polyethylene (PE) chains on the surface of the side-wall of the carbon nanotube (CNT). Different degrees of polymerization from 50 to 80 at separate temperatures of 300, 400, 500, and 600 K are considered. Through the simulation, it is examined that the PE chains are absorbed on the surface of CNT and form stable composites with the nanotube as capsules. It is found that the most probable distance between the CNT and the C atoms in backbone of PE molecules only attribute to the temperature, and at T = 300 K, this distance is about 3.8 {\AA}. Furthermore, the pattern of the composites mainly depends on the temperature and the length matching of the chains and the CNT. In particular, the PE chains keep approximately linear conformation, and extend along the axis of the CNT at the room temperature.",
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The absorption and diffusion of polyethylene chains on the carbon nanotube : The molecular dynamics study. / Liu, Jia; Wang, Xiao Lin; Zhao, Li; Zhang, Gang; Lu, Zhong Yuan; Li, Ze Sheng.

In: Journal of Polymer Science, Part B: Polymer Physics, Vol. 46, No. 3, 01.02.2008, p. 272-280.

Research output: Contribution to journalArticle

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AU - Liu, Jia

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