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^*

^*Bu çalışma için yazışmadan sorumlu yazar

University of Tabriz
Near East University

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

16 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	56-62
Sayfa sayısı	7
Dergi	Computational and Theoretical Chemistry
Hacim	1098
DOI'lar	https://doi.org/10.1016/j.comptc.2016.11.002
Yayın durumu	Yayınlandı - 15 Ara 2016
Harici olarak yayınlandı	Evet

Bibliyografik not

Publisher Copyright:
© 2016 Elsevier B.V.

Belgeye Erişim

10.1016/j.comptc.2016.11.002

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = dec,

day = "15",

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

language = "English",

volume = "1098",

pages = "56--62",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

}

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

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 - https://www.scopus.com/pages/publications/84994876747

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 -

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

Özet

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