Molecular dynamics simulations of removal of cyanide from aqueous solution using boron nitride nanotubes

Cyanide is a highly toxic chemical compound in all forms and used in many metallurgical and chemical synthesis methods. A huge amount of cyanide is discharged in effluents from different industries. Therefore, the removal of cyanide from aqueous solution by boron nitride (BN) nanotube as a membrane was investigated through molecular dynamics simulations. The considered system comprised a BN nanotube inserted between two graphene nanosheets and water containing cyanide ions. External pressure and electric fields were used for the removal of cyanide ions. Four types of armchair BN nanotubes were used with different diameter from 6.90 Å to 11.07 Å. Nanotubes performance relative to permeation of cyanide and water was different and the amount of species passing was dependent on the applied pressures, electric fields and the diameter of nanotubes.