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| DOI | 10.1039/C7CP03449K | ||||
| Año | 2017 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
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 similar to 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.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Guerrero-Aviles, Raul | Hombre |
Universidad Nacional Andrés Bello - Chile
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| 2 | Orellana, Walter | Hombre |
Universidad Nacional Andrés Bello - Chile
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| Fuente |
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| Fondo Nacional de Desarrollo Científico y Tecnológico |
| CONICYT-PIA |
| Fondo Nacional de Desarrollo CientÃfico y Tecnológico |
| supercomputing infrastructure of the NLHPC |
| Chilean agency Fondecyt |
| Chilean agency CONICYT-PIA |
| Agradecimiento |
|---|
| This work was supported by Chilean agencies CONICYT-PIA under Grant Anillo ACT 1107, and FONDECYT under Grant 1170480. Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |
| This work was supported by Chilean agencies CONICYT-PIA under Grant Anillo ACT 1107, and FONDECYT under Grant 1170480. Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). |