Azamat Jafar, Khataee Alireza, Joo Sang Woo, Yin Binfeng
Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-14766 Tabriz, Iran.
Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-14766 Tabriz, Iran.
J Mol Graph Model. 2015 Apr;57:70-5. doi: 10.1016/j.jmgm.2015.01.008. Epub 2015 Feb 3.
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.
进行了分子动力学模拟，以研究在诱导压力下扶手椅型碳纳米管（CNT）从水溶液中去除包括CH3Cl、CH2Cl2和CHCl3在内的三卤甲烷（THM）的情况。所研究的系统包括嵌入在两个石墨烯片之间的扶手椅型碳纳米管，模拟盒中有THM的水溶液。沿着模拟盒的z轴对系统施加外部压力。本工作中使用了六种不同直径的扶手椅型碳纳米管，包括（4,4）、（5,5）、（6,6）、（7,7）、（8,8）和（9,9）碳纳米管。分子动力学模拟结果表明，扶手椅型碳纳米管相对于THM和水分子表现出不同的行为。THM和水分子通过扶手椅型碳纳米管的渗透取决于碳纳米管的直径和施加的压力。
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