Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations

Title
Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations
Author(s)
주상우Jafar Azamat[Jafar Azamat]Alireza Khataee[Alireza Khataee]
Keywords
RESPONSE-SURFACE METHODOLOGY; CARBON NANOTUBES; ION-TRANSPORT; REMOVAL; PERMEATION; NANOFILTRATION; NANOPARTICLES; DISTRIBUTIONS; OPTIMIZATION; ADSORPTION
Issue Date
201410
Publisher
SPRINGER
Citation
JOURNAL OF MOLECULAR MODELING, v.20, no.10
Abstract
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.
URI
http://hdl.handle.net/YU.REPOSITORY/30593http://dx.doi.org/10.1007/s00894-014-2468-1
ISSN
1610-2940
Appears in Collections:
공과대학 > 기계공학부 > Articles
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