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A theoretical investigation into the effects of functionalized graphene nanosheets on dimethyl sulfoxide separation

Ajalli, N ; Sharif University of Technology | 2022

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemosphere.2022.134183
  3. Publisher: Elsevier Ltd , 2022
  4. Abstract:
  5. The potential of carbon-based nanosheet membranes with functionalized pores is great as water treatment membranes. Using the molecular dynamic simulation technique, the dimethyl sulfoxide (DMSO) separation from the water/DMSO binary solution is investigated, and the functionalized graphene nanosheets are used as a membrane. This membrane was functionalized by –F (fluorine) and –H (hydrogen) functional groups. For the separation of DMSO, external hydrostatic pressures up to 100 MPa were applied to the considered systems. The separation mechanism was based on molecular size. Multiple analyses were done to study the capability of considered membranes for the separation of DMSO molecules from water. The simulation results have indicated that the graphene membrane with various functional groups was impervious to DMSO molecules, and the water molecules were able to permeate across the membrane's pore with high penetrability. In this regard, the water permeability in 100 MPa was obtained at 3915.5 and 3715.3 L m−2. h−1. bar−1 for fluorinated and hydrogenated pore membranes, respectively. These functionalized graphene membranes have high efficiency, and they can be considered effective modules for water/DMSO binary mixture separations. © 2022 Elsevier Ltd
  6. Keywords:
  7. DMSO ; Functional graphene ; Molecular dynamics simulation ; Separartion ; Water treatment ; Binary mixtures ; Dimethyl sulfoxide ; Graphene ; Hydrostatic pressure ; Membranes ; Molecules ; Nanosheets ; Organic solvents ; Separation ; Water treatment ; Carbon-based ; Dimethyl sulphoxide ; Functional graphene ; Functionalized ; Functionalized graphene ; Graphene nanosheets ; Separartion ; Simulation technique ; Sulphoxide ; Theoretical investigations ; Molecular dynamics ; Dimethyl sulfoxide ; Fluorine ; Graphene ; Hydrogen ; Nanosheet ; Dimethyl sulfoxide ; Graphite ; Chemical compound ; Hydrostatic pressure ; Hydrostatics ; Large eddy simulation ; Membrane ; Permeability ; Pollutant removal ; Separation ; Simulation ; Theoretical study ; Water treatment ; Computer model ; Density ; Density functional theory ; Flow rate ; Hydrogen bond ; Hydrostatic pressure ; Molecular dynamics ; Permeability ; Theoretical study ; Water flow ; Molecular dynamics ; Water management ; Dimethyl Sulfoxide ; Fluorine ; Graphite ; Hydrogen ; Molecular Dynamics Simulation ; Water Purification
  8. Source: Chemosphere ; Volume 297 , 2022 ; 00456535 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0045653522006762