Ajalli Nima, Alizadeh Mahdi, Hasanzadeh Abolfazl, Khataee Alireza, Azamat Jafar
Department of Chemical Engineering, Babol Noshiravani University of Technology, Babol, Iran.
Department of Chemical Engineering, Sahand University of Technology, Tabriz, Iran.
Chemosphere. 2022 Jun;297:134183. doi: 10.1016/j.chemosphere.2022.134183. Epub 2022 Mar 3.
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. h. bar 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.
具有功能化孔隙的碳基纳米片膜作为水处理膜具有巨大潜力。利用分子动力学模拟技术，研究了从水/二甲基亚砜二元溶液中分离二甲基亚砜（DMSO）的过程，并将功能化石墨烯纳米片用作膜。该膜通过-F（氟）和-H（氢）官能团进行功能化。对于DMSO的分离，对所考虑的系统施加高达100 MPa的外部静水压力。分离机制基于分子大小。进行了多项分析以研究所考虑的膜从水中分离DMSO分子的能力。模拟结果表明，具有各种官能团的石墨烯膜对DMSO分子是不可渗透的，而水分子能够以高渗透性穿过膜的孔隙。在这方面，氟化孔膜和氢化孔膜在100 MPa下的水渗透率分别为3915.5和3715.3 L m·h·bar。这些功能化石墨烯膜具有高效率，可被视为用于水/DMSO二元混合物分离的有效组件。
