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

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          Abstract

          Multiple influencing factors on desalination and the separation mechanism of graphene membranes for water desalination have been investigated on a molecular level.

          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, MgCl 2 and CaCl 2 solutions. These results can provide some ideas for the future design of graphene-based membranes.

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          Most cited references 1

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          Ionic Hydration in Chemistry and Biophysics

           B. Conway,  Ε. Conway (1981)
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            Author and article information

            Contributors
            Journal
            PPCPFQ
            Physical Chemistry Chemical Physics
            Phys. Chem. Chem. Phys.
            Royal Society of Chemistry (RSC)
            1463-9076
            1463-9084
            April 8 2020
            2020
            : 22
            : 14
            : 7224-7233
            Affiliations
            [1 ]Department of Chemistry
            [2 ]Zhejiang Sci-Tech University
            [3 ]Hangzhou
            [4 ]People's Republic of China
            [5 ]College of Life Information Science and Instrument Engineering
            [6 ]Hangzhou Dianzi University
            [7 ]College of Material & Environmental Engineering Science Hangzhou Dianzi University
            [8 ]School of Medicine
            [9 ]Hangzhou Normal University
            [10 ]Hangzhou 310016
            Article
            10.1039/D0CP00071J
            4fa1fe06-2327-4538-ad5e-d96a72a42fea
            © 2020
            Product
            Self URI (article page): http://xlink.rsc.org/?DOI=D0CP00071J

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