TY - JOUR
T1 - Removal of nitrate ion from water using boron nitride nanotubes
T2 - Insights from molecular dynamics simulations
AU - Azamat, Jafar
AU - Khataee, Alireza
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/12/15
Y1 - 2016/12/15
N2 - Removal of nitrate ions, as a pollutant, from water using armchair boron nitride nanotubes (BNNTs) was investigated by molecular dynamics (MD) simulations. The investigated system included a BNNT embedded between two graphene sheets as a membrane. This membrane was immersed into a water box containing nitrate ions. For the removal of nitrates, an external pressure was applied to the system. Six types of armchair BNNTs with different diameter including (4, 4), (5, 5), (6, 6), (7, 7), (8, 8) and (9, 9) BNNTs were used. The simulation results showed that the BNNTs with different diameters acted differently relative to permeation of nitrate ions and water molecules. The permeation of nitrate ions through the BNNTs was dependent on the applied pressures and the diameter of nanotubes. The flow rate of water through BNNTs was increased by increasing the diameter of the nanotubes.
AB - Removal of nitrate ions, as a pollutant, from water using armchair boron nitride nanotubes (BNNTs) was investigated by molecular dynamics (MD) simulations. The investigated system included a BNNT embedded between two graphene sheets as a membrane. This membrane was immersed into a water box containing nitrate ions. For the removal of nitrates, an external pressure was applied to the system. Six types of armchair BNNTs with different diameter including (4, 4), (5, 5), (6, 6), (7, 7), (8, 8) and (9, 9) BNNTs were used. The simulation results showed that the BNNTs with different diameters acted differently relative to permeation of nitrate ions and water molecules. The permeation of nitrate ions through the BNNTs was dependent on the applied pressures and the diameter of nanotubes. The flow rate of water through BNNTs was increased by increasing the diameter of the nanotubes.
KW - Boron nitride nanotube
KW - Graphene
KW - Nanostructured membrane
KW - Nitrate
UR - http://www.scopus.com/inward/record.url?scp=84994876747&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2016.11.002
DO - 10.1016/j.comptc.2016.11.002
M3 - Article
AN - SCOPUS:84994876747
SN - 2210-271X
VL - 1098
SP - 56
EP - 62
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -