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Issue 33, 2006
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Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes

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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.

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

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Publication details

The article was received on 29 Mar 2006, accepted on 05 Jun 2006 and first published on 13 Jun 2006


Article type: Paper
DOI: 10.1039/B604585P
Citation: Phys. Chem. Chem. Phys., 2006,8, 3836-3844
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    Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes

    L. Huang, Q. Shao, L. Lu, X. Lu, L. Zhang, J. Wang and S. Jiang, Phys. Chem. Chem. Phys., 2006, 8, 3836
    DOI: 10.1039/B604585P

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