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Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes
Version 1
: Received: 8 March 2024 / Approved: 11 March 2024 / Online: 11 March 2024 (18:12:33 CET)
How to cite:
Dehhaghi, Y.; Kiakojouri, A.; Frank, I.; Nadimi, E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. Preprints2024, 2024030578. https://doi.org/10.20944/preprints202403.0578.v1
Dehhaghi, Y.; Kiakojouri, A.; Frank, I.; Nadimi, E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. Preprints 2024, 2024030578. https://doi.org/10.20944/preprints202403.0578.v1
Dehhaghi, Y.; Kiakojouri, A.; Frank, I.; Nadimi, E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. Preprints2024, 2024030578. https://doi.org/10.20944/preprints202403.0578.v1
APA Style
Dehhaghi, Y., Kiakojouri, A., Frank, I., & Nadimi, E. (2024). Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. Preprints. https://doi.org/10.20944/preprints202403.0578.v1
Chicago/Turabian Style
Dehhaghi, Y., Irmgard Frank and Ebrahim Nadimi. 2024 "Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes" Preprints. https://doi.org/10.20944/preprints202403.0578.v1
Abstract
Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car–Parrinello molecular dynamics simulations to establish accurate modeling of Na+ and Cl- permeation through hydrogen passivated nanopores in graphene and h-BN membranes. In these complex systems the classical potentials cannot properly account for the physics at play. We demonstrate that ion separation works well for the h-BN by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl- permeation respectively, compared to the graphene where the Cl- ion faces a negative barrier of 0.68 eV and is prone toward blockade and Na+ permeation is associated with a slightly negative barrier of 0.03 eV. From the change in the solvation shell, we get the following trend: Na/h-BN > Na/G > Cl/G > Cl/h-BN. We argue that the trend in the permeation barrier changes to Cl-h-BN > Na-h-BN > Na-G > Cl-G due to a combination of several interactions, including the distortion of the water network induced by the ions, the ion-water interaction, and the ion-nanopore interaction. Overall, the desalination performance of h-BN surpasses that of their graphene counterparts.
Keywords
Car–Parrinello molecular dynamics; graphene nanopores; hexagonal boron nitride nanopores; structure of water; partial ion dehydration; water desalination
Subject
Chemistry and Materials Science, Nanotechnology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
