Azamat Jafar, Khataee Alireza, Joo Sang Woo
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. 2014 Sep;53:112-117. doi: 10.1016/j.jmgm.2014.07.013. Epub 2014 Jul 30.
The purpose of the present study was to investigate the removal of copper and mercury using functionalized graphene as a nanostructured membrane. The molecular dynamics simulation method was used to investigate the removal ability of these ions from aqueous solution using functionalized graphene membrane. The studied systems included a functionalized graphene membrane which was placed in the aqueous ionic solution of CuCl2 and HgCl2. An external electrical field was applied along the z axis of the system. The results indicated that the application of electrical field on the system caused the desired ions to pass through the functionalized graphene membrane. The Fluorinated pore (F-pore) terminated graphene selectively conducted Cu(2+) and Hg(2+) ions. The calculation of the potential of mean force of ions revealed that Cu(2+) and Hg(2+) ions face a relatively small energy barrier and could not pass through the F-pore graphene unless an external electrical field was applied upon them. In contrast, the energy barrier for the Cl(-) ion was large and it could not pass through the F-pore graphene. The findings of the study indicate that the permeation of ions across the graphene was a function of applied electrical fields. The findings of the present study are based on the detailed analysis and consideration of potential of mean force and radial distribution function curves.
本研究的目的是研究使用功能化石墨烯作为纳米结构膜去除铜和汞。采用分子动力学模拟方法研究功能化石墨烯膜从水溶液中去除这些离子的能力。所研究的系统包括置于氯化铜和氯化汞水溶液中的功能化石墨烯膜。沿系统的z轴施加外部电场。结果表明，对系统施加电场会使所需离子穿过功能化石墨烯膜。氟化孔（F-孔）端接的石墨烯选择性地传导铜离子（Cu(2+)）和汞离子（Hg(2+)）。离子平均力势的计算表明，铜离子（Cu(2+)）和汞离子（Hg(2+)）面临相对较小的能垒，除非对它们施加外部电场，否则无法穿过F-孔石墨烯。相比之下，氯离子（Cl(-)）的能垒较大，无法穿过F-孔石墨烯。该研究结果表明，离子穿过石墨烯的渗透是施加电场的函数。本研究结果基于对平均力势和径向分布函数曲线的详细分析和考量。
