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Nano Research 2023, 16(5): 6298-6307 https://doi.org/10.1007/s12274-023-5451-2
Research Article | Issue | Published: 27 February 2023

Water’s motions in x–y and z directions of 2D nanochannels: Entirely different but tightly coupled

Show Author's Information Shouwei Liao1,  Qia Ke1,  Yanying Wei1,2( ),  Libo Li1,2( )
Guangdong Provincial Key Lab of Green Chemical Product Technology, School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, China
State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, China
Keywords:
graphene, membranes, nanochannel, nanofluidics, water diffusion
Topics:
Molecular dynamics
Cite this article:
Liao S, Ke Q, Wei Y, et al. Water’s motions in x–y and z directions of 2D nanochannels: Entirely different but tightly coupled. Nano Research, 2023, 16(5): 6298-6307. https://doi.org/10.1007/s12274-023-5451-2
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Abstract Full text Electronic supplementary material About this article

Two-dimensional (2D) material-based membrane separation has attracted increasing attention due to its promising performance compared with traditional membranes. However, in-depth understanding of water transportation behavior in such confined nanochannels is still lacking, which hinders the development of 2D nanosheets membranes. Herein, we investigated water confined in graphene or MoS2 nanochannels by molecular dynamics (MD) simulations and found water’s diffusivity always varied linearly with their mean square displacement along z direction ( ⟨Δz2 ⟩) when system variables (e.g., water molecules’ number, channel height, nonbonded interaction parameter, and harmonic potential constraining water’s z-coordinate) changed. Such linear correlation applies to different water models and different force fields (FFs) of channel walls (e.g., different Lennard–Jones parameters or even flexible FF), no matter whether water molecules form 3-, 2-, or quasi-2-layer structure in the nanochannel. This indicates, though water molecules’ motion along z direction (z-fluctuation, confined within 1 nm) and that in xy plane (xy-diffusion) are entirely different, they are tightly coupled: Violent z-fluctuation would produce more transient void to facilitate xy-diffusion, which is to the sharp contrary of bulk water, where motions in x, y, and z directions are symmetric, but independent. Our work could help design high performance 2D nanochannels and discover more novel principles in nano-fluidics and membrane separation fields.


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About this article

Water’s motions in x–y and z directions of 2D nanochannels: Entirely different but tightly coupled

Show Author's information Shouwei Liao1, Qia Ke1, Yanying Wei1,2( ), Libo Li1,2( )
Guangdong Provincial Key Lab of Green Chemical Product Technology, School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou 510640, China
State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, China

Abstract

Two-dimensional (2D) material-based membrane separation has attracted increasing attention due to its promising performance compared with traditional membranes. However, in-depth understanding of water transportation behavior in such confined nanochannels is still lacking, which hinders the development of 2D nanosheets membranes. Herein, we investigated water confined in graphene or MoS2 nanochannels by molecular dynamics (MD) simulations and found water’s diffusivity always varied linearly with their mean square displacement along z direction ( ⟨Δz2 ⟩) when system variables (e.g., water molecules’ number, channel height, nonbonded interaction parameter, and harmonic potential constraining water’s z-coordinate) changed. Such linear correlation applies to different water models and different force fields (FFs) of channel walls (e.g., different Lennard–Jones parameters or even flexible FF), no matter whether water molecules form 3-, 2-, or quasi-2-layer structure in the nanochannel. This indicates, though water molecules’ motion along z direction (z-fluctuation, confined within 1 nm) and that in xy plane (xy-diffusion) are entirely different, they are tightly coupled: Violent z-fluctuation would produce more transient void to facilitate xy-diffusion, which is to the sharp contrary of bulk water, where motions in x, y, and z directions are symmetric, but independent. Our work could help design high performance 2D nanochannels and discover more novel principles in nano-fluidics and membrane separation fields.

Keywords: graphene, membranes, nanochannel, nanofluidics, water diffusion

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Acknowledgements

Publication history

Received: 09 November 2022
Revised: 20 December 2022
Accepted: 27 December 2022
Published: 27 February 2023
Issue date: May 2023

Copyright

© Tsinghua University Press 2023

Acknowledgements

Acknowledgements

We gratefully acknowledge the National Natural Science Foundation of China (Nos. 22078104, 22022805, and 22078107), the National Key Research and Development Program (No. 2021YFB3802500), and the financial support from the Science and Technology Key Project of Guangdong Province (No. 2020B010188002). This work was supported by State Key Laboratory of Pulp and Paper Engineering (No. 2022PY04) and Fundamental Research Funds for the Central Universities (No. 2022ZYGXZR010).

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