Proton transport through water-filled carbon nanotubes

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...

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Bibliographic Details
Published in:Physical review letters 2003-03, Vol.90 (10), p.105902-105902, Article 105902
Main Authors: Dellago, Christoph, Naor, Mor M, Hummer, Gerhard
Format: Article
Language:English
Subjects:
Hydrogen - chemistry
Hydrogen Bonding
Models, Chemical
Nanotubes, Carbon - chemistry
Protons
Water - chemistry
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.90.105902