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Atomistic insights into the separation mechanism of multilayer graphene membranes for water desalination

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Abstract

Graphene-based membranes have been extensively explored owing to their excellent separation properties. In this paper, multiple factors regarding desalination performance were investigated by molecular dynamics (MD) simulations. These factors include the interlayer spacing distance (H), the gap width (dG), offset (O), and the number of gaps and layers in a multilayer graphene membrane (MGM). It is found that salt rejection is influenced significantly by the interlayer spacing distance owing to the largest free energy between ions and graphene sheets as well as the relatively larger size of the hydration layer around the ions. The optimal desalting parameter (dG = 1 nm, H = 0.8 nm) was selected; MGM systems based on the optimized parameter exhibited excellent salt rejection for NaCl, MgCl2 and CaCl2 solutions. These results can provide some ideas for the future design of graphene-based membranes.

Graphical abstract: Atomistic insights into the separation mechanism of multilayer graphene membranes for water desalination

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Article information


Submitted
06 Jan 2020
Accepted
03 Mar 2020
First published
03 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Atomistic insights into the separation mechanism of multilayer graphene membranes for water desalination

J. Zhang, C. Chen, J. Pan, L. Zhang, L. Liang, Z. Kong, X. Wang, W. Zhang and J. Shen, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00071J

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