Functionalized graphene as a nanostructured membrane for removal of copper and mercury from aqueous solution: A molecular dynamics simulation study

Title
Functionalized graphene as a nanostructured membrane for removal of copper and mercury from aqueous solution: A molecular dynamics simulation study
Author(s)
주상우Jafar Azamat[Jafar Azamat]Alireza Khataee[Alireza Khataee]
Keywords
NANOPOROUS GRAPHENE; EPITAXIAL GRAPHENE; POROUS GRAPHENE; METAL-IONS; WATER; PERMEATION; SEPARATION; CARBON; DISTRIBUTIONS; ADSORPTION
Issue Date
201409
Publisher
ELSEVIER SCIENCE INC
Citation
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v.53, pp.112 - 117
Abstract
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 Cu2+ and Hg2+ ions. The calculation of the potential of mean force of ions revealed that Cu2+ and Hg2+ 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. (C) 2014 Elsevier Inc. All rights reserved.
URI
http://hdl.handle.net/YU.REPOSITORY/30792http://dx.doi.org/10.1016/j.jmgm.2014.07.013
ISSN
1093-3263
Appears in Collections:
공과대학 > 기계공학부 > Articles
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE