Paper Citing NAMD - Abstract
Azamat, Jafar; Ebrahimzadeh, Alireza Rastkar; Sardroodi, Jaber Jahanbin; Gholinezhad, Leila
Molecular Dynamics Simulation of Nanoporous Graphene as Membrane for Ion Separation Under Induced Electric Field
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12:1512-1518, AUG 2015
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 system 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 conducted 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.
