Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick
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Supporting information
Published version
Author(s)
Thiemann, Fabian
Schran, Christoph
Rowe, Patrick
Muller, Erich
Michaelides, Angelos
Type
Journal Article
Abstract
Experimental measurements have reported ultrafast and radius-dependent water transport in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable effort, the origin of this contrasting (and fascinating) behavior is not understood. Here, with the aid of machine learning-based molecular dynamics simulations that deliver first-principles accuracy, we investigate water transport in single-wall carbon and boron nitride nanotubes. Our simulations reveal a large, radius-dependent hydrodynamic slippage on both materials, with water experiencing indeed a ≈5 times lower friction on carbon surfaces compared to boron nitride. Analysis of the diffusion mechanisms across the two materials reveals that the fast water transport on carbon is governed by facile oxygen motion, whereas the higher friction on boron nitride arises from specific hydrogen–nitrogen interactions. This work not only delivers a clear reference of quantum mechanical accuracy for water flow in single-wall nanotubes but also provides detailed mechanistic insight into its radius and material dependence for future technological application.
Date Issued
2022-07-26
Date Acceptance
2022-06-10
Citation
ACS Nano, 2022, 16 (7), pp.10775-10782
ISSN
1936-0851
Publisher
American Chemical Society
Start Page
10775
End Page
10782
Journal / Book Title
ACS Nano
Volume
16
Issue
7
Copyright Statement
© 2022 The Authors. Published by American Chemical Society. This article is available open access under a CC-BY Attribution License (https://creativecommons.org/licenses/by/4.0/)
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Multidisciplinary
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Chemistry
Science & Technology - Other Topics
Materials Science
nanofluidics
liquid/solid friction
nanotubes
confined water
machine learning potentials
carbon
boron nitride
HYDRODYNAMIC BOUNDARY-CONDITIONS
CARBON NANOTUBES
MASS-TRANSPORT
BORON-NITRIDE
LIQUID WATER
GRAPHENE
FRICTION
ENERGY
DESALINATION
NANOFLUIDICS
boron nitride
carbon
confined water
liquid/solid friction
machine learning potentials
nanofluidics
nanotubes
Nanoscience & Nanotechnology
Publication Status
Published
Date Publish Online
2022-06-21