Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes

Liang Liang Huang, Qing Shao, Ling Hong Lu, Xiao Hua Lu, Lu Zheng Zhang, Jun Wang, Shao Yi Jiang

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

Carbon nanotubes show exceptional properties that render them promising candidates as building blocks for nanostructured materials. Many ambitious applications, ranging from molecular detection to membrane separation, require the delivery of fluids, in particular aqueous solutions, through the interior of carbon nanotubes (CNT). To foster such applications, an understanding of the properties of water molecules confined in carbon nanotubes at the molecular level is needed. In this work we report a study of temperature and helicity effects on static properties of water molecules confined in modified CNT by molecular dynamics simulations. It was found that the temperature has little effect on the confined water molecules in carbon nanotubes. But on the other hand, the simulation results showed that because of the difference in helicity between (6, 6) and (10, 0) CNTs, the modification by hydrophilic carboxyl acid functional groups (-COOH) results in a different response to the CNTs, which in turn have control over the flow direction of water molecules in these CNTs.

Original languageEnglish
Pages (from-to)3836-3844
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume8
Issue number33
DOIs
StatePublished - 2006

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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