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.
authors: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-14766 Tabriz, Iran.
authors: Jafar
authors: J
authors: Azamat
authors: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-14766 Tabriz, Iran. Electronic address: a_khataee@tabrizu.ac.ir.
authors: Alireza
authors: A
authors: Khataee
authors: School of Mechanical Engineering, Yeungnam University, Gyeongsan 712-749 South Korea. Electronic address: swjoo@yu.ac.kr.
authors: Sang Woo
authors: SW
authors: Joo
authors: School of Mechanical Engineering, Yeungnam University, Gyeongsan 712-749 South Korea.
authors: Binfeng
authors: B
authors: Yin
mesh_terms: D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011312:Pressure; D011789:Quantum Theory; D012996:Solutions; D022882:Trihalomethanes / Q000737:chemistry / Q000302:isolation & purification*; D014867:Water; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000302:isolation & purification*
chemical_list: D037742:Nanotubes, Carbon; D012996:Solutions; D022882:Trihalomethanes; D014874:Water Pollutants, Chemical; D014867:Water
keywords: Carbon nanotube; Graphene; Molecular simulations; Nanostructured membrane; Trihalomethane