Molecular simulation study of the structure and diffusion of ethanol molecules confined in carbon nanotubes

Qing Shao, Liang Liang Huang, Xiao Hua Lu, Ling Hong Lü, Yu Dan Zhu, Wen Feng Shen

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Molecular simulations were performed to study the ethanol molecules confined in the (8,8) and (15,15) single-wall carbon nanotubes under an ambient environment. The results show that the average number of hydrogen bonds of ethanol molecules confined in these two tubes is similar to that of the bulk. The ethanol molecules confined inside the (8,8) tube were observed to have extremely highly ordered structure, while the structures of the molecules in the (15,15) tube were found to be less ordered because of the expansion of inner space. Furthermore, the diffusion ability along the axial direction of the confined molecules was observed to be lower than the bulk phase. Especially, the ethanol molecules in the (8,8) tube were observed to keep stationary along the axial direction of the tube.

Original languageEnglish
Pages (from-to)2217-2223
Number of pages7
JournalActa Chimica Sinica
Volume65
Issue number20
StatePublished - Oct 28 2007

Keywords

  • Carbon nanotube
  • Confinement
  • Ethanol
  • Molecular dynamics
  • Molecular simulation

ASJC Scopus subject areas

  • Chemistry (all)

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