title: Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes.
abstract: Density functional theorymolecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.
authors.affiliation: State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.
authors.forename: Quanzi
authors.initials: Q
authors.lastname: Yuan
authors.forename: Ya-Pu
authors.initials: YP
authors.lastname: Zhao
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