Molecular dynamics simulation of water purification using zeolite MFI nanosheets

Water purification and detoxification is an important topic that protects the environment and ecosystems. The feasibility of using Zeolite MFI as a nanostructured membrane to remove hazardous chemicals from a contaminated water solution is studied in this paper. A non-equilibrium molecular dynamics analysis was performed to see the potentials of the zeolite porous nanosheet to separate the mercury chloride (HgCl₂) and copper chloride (CuCl₂) from water as two major hazardous contaminants. A reverse osmosis system was simulated and tested at different induced pressures from 10 to 200 MPa. Ion removal, water flux, water molecules accumulation at different locations, number of hydrogen bonds, Van der Waals interactions, ions tracking path and radial distribution function between water molecules and the ions, were investigated in detail. The results indicated that the zeolite MFI nanomembrane can effectively prevent mercury, copper and chlorine ions from permeation while keeping a large water flux through the membrane. This behavior of the zeolite introduces a competitive candidate for the water purification industry and sets it apart from other nanostructured membranes.