Water conduction through the hydrophobic channel of a carbon nanotube

G. Hummer (), J. C. Rasaiah and J. P. Noworyta
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G. Hummer: Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health
J. C. Rasaiah: Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health
J. P. Noworyta: University of Maine

Nature, 2001, vol. 414, issue 6860, 188-190

Abstract: Abstract Confinement of matter on the nanometre scale can induce phase transitions not seen in bulk systems1. In the case of water, so-called drying transitions occur on this scale2,3,4,5 as a result of strong hydrogen-bonding between water molecules, which can cause the liquid to recede from nonpolar surfaces to form a vapour layer separating the bulk phase from the surface6. Here we report molecular dynamics simulations showing spontaneous and continuous filling of a nonpolar carbon nanotube with a one-dimensionally ordered chain of water molecules. Although the molecules forming the chain are in chemical and thermal equilibrium with the surrounding bath, we observe pulse-like transmission of water through the nanotube. These transmission bursts result from the tight hydrogen-bonding network inside the tube, which ensures that density fluctuations in the surrounding bath lead to concerted and rapid motion along the tube axis7,8,9. We also find that a minute reduction in the attraction between the tube wall and water dramatically affects pore hydration, leading to sharp, two-state transitions between empty and filled states on a nanosecond timescale. These observations suggest that carbon nanotubes, with their rigid nonpolar structures10,11, might be exploited as unique molecular channels for water and protons, with the channel occupancy and conductivity tunable by changes in the local channel polarity and solvent conditions.

Date: 2001
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DOI: 10.1038/35102535

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