A Molecular Dynamics Study of Ion Separation and Water Purification Using Graphene/Carbon Nanotube Filter

Molecular dynamics (MD) simulations have been used to design a graphene carbon nanotube (CNT) filter with an efficiency greater than 90% to separate Na⁺ and Cl^- ions from water molecules. The results show that the magnitude of the charge density that covers the surface of the CNT can noticeably influence the performance of ion separation and water purification. Therefore, the ion separation is improved by increasing the magnitude of the surface charge density enormously. In addition, it is observed that the velocity of the piston can have a huge impact on the filter’s performance. This work establishes an atomic-level understanding of the effects of graphene and nanostructures on desalination and can be helpful for designing new nanofilter.