Separation of cyanide from an aqueous solution using armchair silicon carbide nanotubes: insights from molecular dynamics simulations

Abstract

Separation of cyanide, as a model contaminant, from aqueous solution was investigated using molecular dynamics simulations. In this research, cyanide separation was investigated using armchair silicon carbide (SiC) nanotubes of four different diameters at different applied pressures. The systems included (5,5), (6,6), (7,7) and (8,8) SiC nanotubes placed between two graphene sheets, and an external pressure was applied to the system. The ion permeability, the radial distribution function of nanotube–water and ion–water, the retention time of the cyanide ions, the density of water and water flux and the hydrogen bonding between inner water molecules were investigated. The results showed that all four studied nanotubes accepted water molecules into their interiors, and the (5,5) SiC nanotube could provide high rejection (100%) of cyanide ions.