Paper Citing NAMD - Abstract
Azamat, Jafar; Khataee, Alireza; Joo, Sang Woo; Yin, Binfeng
Removal of trihalomethanes from aqueous solution through armchair carbon nanotubes: A molecular dynamics study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 57:70-75, APR 2015
Molecular dynamics simulations were performed to investigate the removal of trihalomethanes (THMs) including CH3CI, CH2CI2 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. (C) 2015 Elsevier Inc. All rights reserved.
