| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443312 | Journal of Molecular Graphics and Modelling | 2014 | 6 Pages |
•Separation of Cu2+ and Hg2+ ions from water through functionalized graphene.•Molecular dynamics simulation of the heavy metals separation.•Study of different simulated properties of nanostructured membrane.•Evaluation of RDFs ion–water in the simulation box under various electrical fields.
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.
Graphical abstractA snapshot of the simulated system containing graphene as nanostructured membrane for heavy metals removal (black: carbon; blue: fluoride; green: Cu2+; yellow: Hg2+; cyan: Cl−; red: O; and white: H).Figure optionsDownload full-size imageDownload high-quality image (265 K)Download as PowerPoint slide
