Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations

Jafar Azamat; Alireza Khataee

doi:10.1016/j.comptc.2016.11.002

Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations

Jafar Azamat, Alireza Khataee^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	56-62
Number of pages	7
Journal	Computational and Theoretical Chemistry
Volume	1098
DOIs	https://doi.org/10.1016/j.comptc.2016.11.002
Publication status	Published - 15 Dec 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

Keywords

Boron nitride nanotube
Graphene
Nanostructured membrane
Nitrate

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10.1016/j.comptc.2016.11.002

Cite this

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title = "Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations",

abstract = "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.",

keywords = "Boron nitride nanotube, Graphene, Nanostructured membrane, Nitrate",

author = "Jafar Azamat and Alireza Khataee",

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doi = "10.1016/j.comptc.2016.11.002",

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T1 - Removal of nitrate ion from water using boron nitride nanotubes

T2 - Insights from molecular dynamics simulations

AU - Azamat, Jafar

AU - Khataee, Alireza

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

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EP - 62

JO - Computational and Theoretical Chemistry

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Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations

Abstract

Bibliographical note

Keywords

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