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Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

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Abstract

The energetics and diffusion of water molecules and hydrated ions (Na+, Cl) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations. Pores of about 0.8 nm in diameter with different pore-edge passivations, with (H) and (O, H) atoms, were considered. Our MD simulations show a water flux through the hydroxylated pores of about one H2O molecule every three picoseconds, in close agreement with recent experiments that estimated a water flux of three molecules per picosecond through pores of ∼1 nm. We also find that both pores are effective in blocking hydrated Na+ and Cl ions with large energy barriers, ranging from 12 to 15 eV. In addition, pore passivation with O atoms would increase the water transport through hydroxylated pores, due to the formation of hydrogen bonds with nearby water molecules, which is not observed in the hydrogenated pores.

Graphical abstract: Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

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Publication details

The article was received on 22 May 2017, accepted on 06 Jul 2017 and first published on 10 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03449K
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

    R. Guerrero-Avilés and W. Orellana, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP03449K

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