Investigation of the Capability of Carbon Nanotube Membranes in Separating the Heavy Metal Ions from Aqueous Solutions by Molecular Dynamics Simulation

Abstract

In this study, the ability of carbon nanotube membranes in separating three heavy metal ions from aqueous solutions, namely Zn²⁺, Ni²⁺, and Cd²⁺, under reverse osmosis process is investigated by using molecular dynamics simulation. Also, the impact of the type of heavy metal ion on the number of water molecules moving through membranes is evaluated. The simulation results ascertained that the highest number of water molecules is separated in the presence of nickel ion. Finally, the carbon nanotube membrane with chirality of (8, 8) under 200 MPa is introduced as the most appropriate choice for eliminating the heavy ions from water.