Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

A reactive molecular dynamics simulation employing the multistate empirical valence bond (MS-EVB) methodology is reported for the hydration structure of an excess proton in a (6,6) carbon nanotube as well as for the mechanism of proton transport (PT) within the nanoconfined environment. The proton i...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2010-08, Vol.132 (33), p.11395-11397
Main Authors: Cao, Zhen, Peng, Yuxing, Yan, Tianying, Li, Shu, Li, Ailin, Voth, Gregory A.
Format: Article
Language:English
Subjects:
Molecular Dynamics Simulation
Nanotubes, Carbon - chemistry
Protons
Water - chemistry
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Summary:A reactive molecular dynamics simulation employing the multistate empirical valence bond (MS-EVB) methodology is reported for the hydration structure of an excess proton in a (6,6) carbon nanotube as well as for the mechanism of proton transport (PT) within the nanoconfined environment. The proton is found to be hydrated in a distorted Zundel cation (H5O2 +) form within the one-dimensional, confined water chain. Proton transfer events occur via a “Zundel−Zundel” mechanism through a transient H7O3 + intermediate that differs significantly from the “Eigen−Zundel−Eigen” mechanism found in bulk water.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja1046704