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Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces

Seal, A and Govind Rajan, A (2021) Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces. In: Nano Letters, 21 (19). 8008 -8016.

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Official URL: https://doi.org/10.1021/acs.nanolett.1c02208


Atomic-scale defects are ubiquitous in nanomaterials, yet their role in modulating fluid flow is inadequately understood. Hexagonal boron nitride (hBN) is an important two-dimensional material with applications in desalination and osmotic power. Although pristine hBN offers higher friction to the flow of water than graphene, we show here that certain defects can enhance water slippage on hBN. Using classical molecular dynamics simulations assisted by quantum-mechanical density functional theory, we compute the friction coefficient of water on hBN containing various vacancies (B, N, BN, B2N, and B3N) and the Stone-Wales defect. By investigating two defect concentrations, we obtain friction coefficients ranging from 0.4 to 2.6 times that of pristine hBN, leading to a maximum water slip length of 18.1 nm on hBN with a N vacancy or a Stone-Wales defect. Our work informs the use of defects to tune water flow and reveals defective hBN as an alternative high-slip surface to graphene. © 2021 American Chemical Society. All rights reserved.

Item Type: Journal Article
Publication: Nano Letters
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to American Chemical Society
Keywords: Boron nitride; Density functional theory; Desalination; Flow of water; Friction; Graphene; Hydraulics; III-V semiconductors; Nitrides; Quantum theory, 2d material; Atomic-scale defects; Boron nitride surfaces; Classical molecular dynamics; Fluid-flow; Osmotic power; Slip; Stone-Wales defects; Two-dimensional materials; Vacancy Defects, Molecular dynamics
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 26 Nov 2021 10:53
Last Modified: 26 Nov 2021 10:53
URI: http://eprints.iisc.ac.in/id/eprint/70463

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