مشخصات پژوهش

صفحه نخست /Molecular Dynamics Simulation ...
عنوان
Molecular Dynamics Simulation of Nanoporous Graphene as Membrane for Ion Separation Under Induced Electric Field
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Potential of Mean Force, Molecular Dynamics Simulation, Graphene, Desalination.
چکیده
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.
پژوهشگران جعفر عظمت (نفر اول)، علیرضا راستکار ابراهیم زاده (نفر دوم)، جابر جهان بین سردرودی (نفر سوم)، لیلا قلی نژاد (نفر چهارم)