Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes: A molecular dynamics study

Jafar Azamat; Alireza Khataee; Sang Woo Joo; Binfeng Yin

doi:10.1016/j.jmgm.2015.01.008

Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes: A molecular dynamics study

Jafar Azamat, Alireza Khataee^*, Sang Woo Joo, Binfeng Yin

^*Corresponding author for this work

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

23 Citations (Scopus)

Abstract

Molecular dynamics simulations were performed to investigate the removal of trihalomethanes (THMs) including CH₃Cl, CH₂Cl₂ and CHCl₃ from aqueous solutions by armchair carbon nanotubes (CNTs) under induced pressure. The studied system involved the armchair CNTs embedded between two graphene sheets with an aqueous solution of THMs in the simulation box. An external pressure was applied to the system along the z-axis of the simulation box. Six types of armchair CNTs with different diameter were used in this work, included (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) CNTs. The results of molecular dynamics simulation display that the armchair CNTs behave differently relative to THMs and water molecules. The permeation of THMs and water molecules through the armchair CNTs was dependent on the diameter of CNTs and the applied pressure.

Original language	English
Pages (from-to)	70-75
Number of pages	6
Journal	Journal of Molecular Graphics and Modelling
Volume	57
DOIs	https://doi.org/10.1016/j.jmgm.2015.01.008
Publication status	Published - Apr 2015
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2015 Elsevier Inc. All rights reserved.

Keywords

Carbon nanotube
Graphene
Molecular simulations
Nanostructured membrane
Trihalomethane

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10.1016/j.jmgm.2015.01.008

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title = "Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes: A molecular dynamics study",

abstract = "Molecular dynamics simulations were performed to investigate the removal of trihalomethanes (THMs) including CH3Cl, CH2Cl2 and CHCl3 from aqueous solutions by armchair carbon nanotubes (CNTs) under induced pressure. The studied system involved the armchair CNTs embedded between two graphene sheets with an aqueous solution of THMs in the simulation box. An external pressure was applied to the system along the z-axis of the simulation box. Six types of armchair CNTs with different diameter were used in this work, included (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) CNTs. The results of molecular dynamics simulation display that the armchair CNTs behave differently relative to THMs and water molecules. The permeation of THMs and water molecules through the armchair CNTs was dependent on the diameter of CNTs and the applied pressure.",

keywords = "Carbon nanotube, Graphene, Molecular simulations, Nanostructured membrane, Trihalomethane",

author = "Jafar Azamat and Alireza Khataee and Joo, {Sang Woo} and Binfeng Yin",

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T1 - Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes

T2 - A molecular dynamics study

AU - Azamat, Jafar

AU - Khataee, Alireza

AU - Joo, Sang Woo

AU - Yin, Binfeng

PY - 2015/4

Y1 - 2015/4

N2 - Molecular dynamics simulations were performed to investigate the removal of trihalomethanes (THMs) including CH3Cl, CH2Cl2 and CHCl3 from aqueous solutions by armchair carbon nanotubes (CNTs) under induced pressure. The studied system involved the armchair CNTs embedded between two graphene sheets with an aqueous solution of THMs in the simulation box. An external pressure was applied to the system along the z-axis of the simulation box. Six types of armchair CNTs with different diameter were used in this work, included (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) CNTs. The results of molecular dynamics simulation display that the armchair CNTs behave differently relative to THMs and water molecules. The permeation of THMs and water molecules through the armchair CNTs was dependent on the diameter of CNTs and the applied pressure.

AB - Molecular dynamics simulations were performed to investigate the removal of trihalomethanes (THMs) including CH3Cl, CH2Cl2 and CHCl3 from aqueous solutions by armchair carbon nanotubes (CNTs) under induced pressure. The studied system involved the armchair CNTs embedded between two graphene sheets with an aqueous solution of THMs in the simulation box. An external pressure was applied to the system along the z-axis of the simulation box. Six types of armchair CNTs with different diameter were used in this work, included (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) CNTs. The results of molecular dynamics simulation display that the armchair CNTs behave differently relative to THMs and water molecules. The permeation of THMs and water molecules through the armchair CNTs was dependent on the diameter of CNTs and the applied pressure.

KW - Carbon nanotube

KW - Graphene

KW - Molecular simulations

KW - Nanostructured membrane

KW - Trihalomethane

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JO - Journal of Molecular Graphics and Modelling

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ER -

Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes: A molecular dynamics study

Abstract

Bibliographical note

Keywords

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