Computational study on the removal of trihalomethanes from water using functionalized graphene oxide membranes

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.