Water desalination across functionalized silicon carbide nanosheet membranes: insights from molecular simulations

Desalination of seawater can be an effective way to access drinking water. In this study, the performance of functionalized silicon carbide nanosheet (SiCNS) membranes for water desalination was investigated using molecular dynamics (MD) simulations. For this purpose, four types of membranes with various functionalized pores were considered to investigate their capabilities in water desalination. The chemical functions of fluorine (–F) (system S1), hydrogen (–H) (systems S2 and S3), and hydrogen (–H) and hydroxyl (–OH) (system S4) were bonded to the pore edge of the SiCNS membranes. Also, the effect of the number of pores in the membrane on the water permeability was studied between systems S2 and S3. The SiCNS membrane was placed at the center of the simulation box and the external pressure was applied to the system in the range of 10–100 MPa. The water permeability, salt rejection, potential of mean force of ions, water density, water density map, and radial distribution function (RDF) of water molecules were calculated in this work. The results demonstrated that the water permeability increases by adding hydrophilic chemical functions such as –F and –OH on the pore edge.