Computational study on the removal of trihalomethanes from water using functionalized graphene oxide membranes
| Autor: | Jafar Azamat, Alireza Khataee, Parisa Ansari |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Aqueous solution
010304 chemical physics Chemistry Graphene Hydrogen bond Hydrostatic pressure Oxide General Physics and Astronomy Permeation 010402 general chemistry 01 natural sciences 0104 chemical sciences law.invention chemistry.chemical_compound Molecular dynamics Membrane Chemical engineering law 0103 physical sciences Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics. 531:110589 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2019.110589 |
| Popis: | In this research, the removal of trihalomethanes (THMs) contaminations from aqueous solution was investigated by molecular dynamics simulation method. Three graphene oxide (GO) membranes, which functionalized by –F (F-pore), –OH (OH-pore), and –H (H-pore) functional groups were used. For the removal of THMs from water, the external hydrostatic pressure was applied to the simulation box in the range of 5–100 MPa. The results of simulations indicated that the GO nanosheets as a membrane with various functionalized pores were impermeable to THM molecules, while water molecules could permeate through the pore of the GO membrane with high permeability. The molecular simulations results were confirmed by some analyzes such as the potential of mean force, water flux, hydrogen bonds, density profile, etc. |
| Databáze: | OpenAIRE |
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