Removal of heavy metals from water through armchair carbon and boron nitride nanotubes: a computer simulation study

Title
Removal of heavy metals from water through armchair carbon and boron nitride nanotubes: a computer simulation study
Author(s)
주상우Jafar Azamat[Jafar Azamat]Alireza Khataee[Alireza Khataee]
Keywords
MOLECULAR-DYNAMICS SIMULATION; PARTICLE MESH EWALD; ORGANIC FRAMEWORKS; AQUEOUS-SOLUTION; ION SELECTIVITY; MEMBRANES; TRANSPORT; DESALINATION; NANOFILTRATION; DISTRIBUTIONS
Issue Date
201503
Publisher
ROYAL SOC CHEMISTRY
Citation
RSC ADVANCES, v.5, no.32, pp.25097 - 25104
Abstract
Molecular dynamics simulations are used to study the removal of heavy metals from water using armchair carbon and boron nitride nanotubes and to analyse the transport of water molecules through the nanotubes under an applied electric field. The system includes a mixture of three heavy metals (Cu2+, Hg2+ and Pb2+) and a (7,7) carbon nanotube or a (7,7) boron nitride nanotube embedded in a silicon nitride membrane. An external electric field is applied to the simulated system for transporting ions. The results of the study indicate that the (7,7) nanotubes are capable of removing heavy metals with different ratios. The simulation results reveal that the removal of cations through armchair carbon and boron nitride nanotubes is attributed to the applied electric field. The phenomenon is explained with the potential of mean force. Moreover, the ionic current, water flow, normalized transport rate of water, and ion retention time are measured.
URI
http://hdl.handle.net/YU.REPOSITORY/33240http://dx.doi.org/10.1039/c4ra17048b
ISSN
2046-2069
Appears in Collections:
공과대학 > 기계공학부 > Articles
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