title: Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes.
abstract: 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.
authors.affiliation: Institute of New Energy Material Chemistry, Department of Material Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Cao
authors.forename: Yuxing
authors.initials: Y
authors.lastname: Peng
authors.forename: Tianying
authors.initials: T
authors.lastname: Yan
authors.forename: Shu
authors.initials: S
authors.lastname: Li
authors.forename: Ailin
authors.initials: A
authors.lastname: Li
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
mesh_terms: D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011522:Protons; D014867:Water / Q000737:chemistry*
chemical_list: D037742:Nanotubes, Carbon; D011522:Protons; D014867:Water