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 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
Zhen
Z
Institute of New Energy Material Chemistry, Department of Material Chemistry, Nankai University, Tianjin 300071, China.
Peng
Yuxing
Y
Yan
Tianying
T
Li
Shu
S
Li
Ailin
A
Voth
Gregory A
GA
D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011522:Protons; D014867:Water / Q000737:chemistry*
D037742:Nanotubes, Carbon; D011522:Protons; D014867:Water