2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size

Mateus Henrique Köhler, José Rafael Bordin, Marcia C. Barbosa
2018 Journal of Chemical Physics  
Using molecular dynamic simulations we show that single-layers of molybdenum disulfide (MoS_2) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valence (Na^+, Zn^2+ and Fe^3+) were investigated in the presence of the two types of membranes and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by
more » ... nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS_2 shows 100% of Fe^3+ rejection for all pore sizes and applied pressures. On the other hand, the water permeation did not varies with the cation valence, having dependence only with the nanopore geometric and chemical characteristic. This study helps to understand the fluid transport through nanoporous membrane, essential for the development of new technologies for pollutants removal from water.
doi:10.1063/1.5013926 pmid:29907026 fatcat:o5qurmrdzvbipcxrh3drfzgijm