TY - JOUR
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
N1 - Publisher Copyright:
© 2015 Elsevier Inc. All rights reserved.
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
UR - http://www.scopus.com/inward/record.url?scp=84922787669&partnerID=8YFLogxK
U2 - 10.1016/j.jmgm.2015.01.008
DO - 10.1016/j.jmgm.2015.01.008
M3 - Article
C2 - 25682360
AN - SCOPUS:84922787669
SN - 1093-3263
VL - 57
SP - 70
EP - 75
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
ER -