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Abstract
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Molecular dynamics simulations were performed to investigate the permeability and selectivity
of nanoporous graphene sheets. The simulated systems were composed of a graphene sheet
immersed in the aqueous ionic solution of NaCl. The external electrical field was applied on the sys-
tem along the z axis of graphene sheet. The results show that functionalized graphene nanoporous
was exclusively selective to cations or anions. The F-pore terminated graphene selectively con-
ducted Na + ions. In contrast, the H-pore terminated graphene selectively conducted Cl − ions. By
calculating the potential of mean force for ions, we showed that Na + and Cl − ions face a large
energy barrier and could not pass through the H-pore and F-N-pore graphene, respectively. The
results show that the permeation of ions across the functionalized graphene was dependent on the
functionalized nanoporous. Hence, based on the present study, these systems can be suggested as
preliminary models for water desalinating devices. We explained the results by means of detailed
analysis considering potential of mean force and radial distribution function curves.
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