Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes

Abstract

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled singlewalled boron-nitrogen nanotube ͑SWBNNT͒. Our calculations showed that ͑1͒ 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 ͑2͒ 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.

Topology-dominated dynamic wetting of the precursor chain in a hydrophilic interior corner

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Moving contact line problem: Advances and perspectives

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Computational simulations of pressure-driven nanofluidic behavior

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