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Dipole alignment of water molecules flowing through a carbon nanotube

Kumar, H and Bera, S and Dasgupta, S and Sood, AK and Dasgupta, C and Maiti, PK (2023) Dipole alignment of water molecules flowing through a carbon nanotube. In: Physical Review B, 107 (16).

phy_rev_107-16_2023.pdf - Published Version

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Official URL: https://doi.org/10.1103/PhysRevB.107.165402


The flow of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to show that the water molecules passing through a wide single-walled carbon nanotube (CNT) get aligned by the flow to have a net dipole moment along the flow direction. With increasing flow velocity, the net dipole moment first increases and eventually saturates to a constant value. This behavior is similar to that of an Ising chain with the flow velocity acting as an effective aligning field. We show that the microscopic origin of this behavior is the preferential entry of water molecules with their dipole vectors pointing inward along the CNT axis.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to the Authors.
Keywords: Desalination; Dipole moment; Flow velocity; Medical nanotechnology; Molecules; Single-walled carbon nanotubes (SWCN), A-carbon; Constant values; Dipole alignment; Dynamics simulation; Flow direction; Ising chains; Nano channels; Nanotube axis; Single-walled carbon; Water molecule, Molecular dynamics
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 23 May 2023 03:08
Last Modified: 23 May 2023 03:08
URI: https://eprints.iisc.ac.in/id/eprint/81552

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