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Issue 2, 2012
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Water diffusion inside carbon nanotubes: mutual effects of surface and confinement

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Abstract

The mutual effects of two crucial features of carbon nanotubes (CNTs) (surface and confinement) on the temperature-dependent water diffusion are studied through molecular dynamics simulations. A two-stage diffusion mechanism is detected in the CNTs of diameter smaller than 12.2 Å, which becomes obscure as the temperature increases. This peculiar phenomenon can be ascribed to the cooperation of the small confinement and the periodic surface. The diffusion coefficient of the confined water exhibits a nonmonotonic dependence on the confinement size and an unexpected increase inside the large CNTs (compared to that of bulk water). These anomalous behaviors can be attributed to the competition of the smooth surface and the small confinement. Considering the mutual effects, an empirical formula is proposed on the basis of two groups of numerical examples, whose results indicate that the confinement effect will dominate over the surface effect until the CNT diameter increases up to ∼16 Å, whereas thereafter the surface effect becomes dominant and finally both of them vanish gradually.

Graphical abstract: Water diffusion inside carbon nanotubes: mutual effects of surface and confinement

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Publication details

The article was received on 15 Aug 2011, accepted on 08 Nov 2011 and first published on 25 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP22622C
Phys. Chem. Chem. Phys., 2012,14, 964-971

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    Water diffusion inside carbon nanotubes: mutual effects of surface and confinement

    Y. Zheng, H. Ye, Z. Zhang and H. Zhang, Phys. Chem. Chem. Phys., 2012, 14, 964
    DOI: 10.1039/C1CP22622C

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