Abstract
Molecular dynamics simulations were used to study the removal of Cd(II) as a heavy metal from wastewater using armchair carbon nanotube, boron nitride nanotube and silicon carbide nanotubes under applied electric field. The system contains an aqueous solution of CdCl2 as a heavy metal and a (7,7) nanotube as a nanostructured membrane, embedded in a silicon nitride membrane. An external electric field was applied to the considered system for the removal of Cd2+ through nanotubes. The simulation results show that in the same conditions, considered armchair nanotubes were capable to remove Cd2+ from wastewater with different ratios. Our results reveal that the removal of heavy metals ions through armchair carbon, boron nitride and silicon carbide nanotubes was attributed to the applied electric field. The selective removal phenomenon is explained with the calculation of potential of mean force. Therefore, the investigated systems can be recommended as a model for the water treatment.
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