Molecular dynamics simulation of salt rejection through silicon carbide nanotubes as a nanostructure membrane

Salt rejection phenomenon was investigated using armchair silicon carbide (SiC) nanotubes under applied electric fields. The systems included the (7,7) and (8,8) SiC nanotubes surrounded by silicon nitride membrane immersed in a 0.4 mol/L aqueous solution of sodium chloride. Results of molecular dynamics (MD) simulations for selective separation of Na⁺ and Cl⁻ ions showed that the (7,7) SiC nanotube is suitable for separation of cations and the (8,8) SiC nanotube can be used for separating anions. The water desalination by SiC nanotubes was demonstrated by potential of mean force for Na⁺ and Cl⁻ ions in each SiC nanotube. Furthermore, the ionic current, ion residence time, and the radial distribution functions of species were measured to evaluate the properties of the system. Based on the results of this research, the studied SiC nanotubes can be recommended as a nanostructure model for water desalination.