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

Raúl Guerrero-Avilés, Walter Orellana

Resultado de la investigación: Contribución a una revistaArtículo

6 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)20551-20558
Número de páginas8
PublicaciónPhysical Chemistry Chemical Physics
Volumen19
N.º31
DOI
EstadoPublicada - 2017

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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