A theoretical investigation into the effects of functionalized graphene nanosheets on dimethyl sulfoxide separation. (June 2022)

• Record Type: Journal Article
• Authors: Ajalli, Nima; Alizadeh, Mahdi; Hasanzadeh, Abolfazl; Khataee, Alireza; Azamat, Jafar
• Is Part Of: Chemosphere. Volume 297(2022)
• Publication Date: 2022-06
• Subjects: Molecular dynamics simulation -- Functional graphene -- DMSO -- Water treatment -- Separartion; Pollution -- Periodicals; Pollution -- Physiological effect -- Periodicals; Environmental sciences -- Periodicals; Atmospheric chemistry -- Periodicals; 551.511
• DOI: 10.1016/j.chemosphere.2022.134183
• Languages: English
• ISSNs: 0045-6535

Abstract

Abstract: 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. Graphical abstract: Image 1 Highlights: The permeation of water molecules is dependent on hydrophilicity of functional groups. Functionalized graphene membrane is effective for DMSO separation. Edge pore functional groups can improve water permeability. The effect of functional groups decreases at higher temperatures.