期刊
JOURNAL OF MOLECULAR MODELING
卷 20, 期 10, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-014-2468-1
关键词
Boron nitride nanotube; Desalination; Heavy metals; Molecular dynamics; Nanostructured membrane
类别
资金
- Iranian National Science Foundation (INSF) [92030491]
- University of Tabriz
- National Research Foundation of Korea [2011-0014246]
Molecular dynamics simulations were performed to investigate the separation of zinc ions as a heavy metal from water using boron nitride nanotubes. The studied systems included boron nitride (BN) nanotubes embedded in a silicon-nitride membrane immersed in an aqueous solution of ZnCl2. An external electric field was applied to the system along the axis of the BN nanotubes. The results show that the (7,7) and (8,8) BN nanotubes were exclusively selective of ions. The (7,7) BN nanotube selectively conducted Zn2+ ions, while the (8,8) BN nanotube selectively conducted Cl- ions. The results were confirmed using additional simulated parameters. The results indicate that the passage of ions through nanotubes is related to the diameter of the BN nanotubes.
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