科研之友
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摘要
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.
- 出版日期2010-8-25
- 单位南开大学
