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Abstract
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In this study, the removal of cadmium and lead ions as hazardous heavy metal materials from water by boron nitride nanosheet (BNNS) was investigated using the molecular simulation method. A pore was drilled in the surface of BNNS membrane and then was functionalized with fluorine and hydrogen atoms for creating a pass way for ions to pass across the BNNS with a selective behavior in the separation process. An external voltage was applied to the studied system to improve the efficiency of the removal process of Pb2+ and Cd2+ ions from the contaminated solutions. For studying the performance of functionalized BNNS as a membrane under applied voltage in the separation process, some analysis was done. They were includes the potential of mean force of cadmium and lead ions and water molecules, the radial distribution function of lead-water and cadmium-water, the autocorrelation function of hydrogen bonding of water molecules, and the average number of hydrogen bonds of water molecules were calculated. The results show that an appropriate functional pore and a sufficient applied voltage can be caused to the BNNS membrane has a good performance in the heavy metals separation process.
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