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Phys. Rev. Lett. 90, 105902 (2003) [4 pages]

Proton Transport through Water-Filled Carbon Nanotubes

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Christoph Dellago1,*, Mor M. Naor1,†, and Gerhard Hummer2
1Department of Chemistry, University of Rochester, Rochester, New York 14627-0216
2Laboratory of Chemical Physics, Building 5, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland,20892-0520

See Also: Erratum

Received 25 September 2002; published 14 March 2003

Proton transfer along 1D chains of water molecules inside carbon nanotubes is studied by simulations. Ab initio molecular dynamics and an empirical valence bond model yield similar structures and time scales. The proton mobility along 1D water chains exceeds that in bulk water by a factor of 40, but is reduced if orientational defects are present. Excess protons interact with hydrogen-bonding defects through long-range electrostatics, resulting in coupled motion of protons and defects.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.90.105902
DOI:
10.1103/PhysRevLett.90.105902
PACS:
66.30.Hs, 02.70.Ns, 31.15.Ar

*Current address: Institute for Experimental Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.

†Current address: Department of Chemistry, University of Iowa, Iowa City, IA 52242.

See Also

Erratum: Christoph Dellago, Mor M. Naor, and Gerhard Hummer, Erratum: Proton Transport through Water-Filled Carbon Nanotubes [Phys. Rev. Lett. 90, 105902 (2003)], Phys. Rev. Lett. 91, 139902 (2003).

 
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