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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 (H(5)O(2)(+)) form within the one-dimensional, confined water chain. Proton transfer events occur via a "Zundel-Zundel" mechanism through a transient H(7)O(3)(+) intermediate that differs significantly from the "Eigen-Zundel-Eigen" mechanism found in bulk water.
Cao et al. (Thu,) studied this question.
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