Molecular Dynamics Study of Water Flow across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide.
ACS Nano
; 11(2): 2187-2193, 2017 02 28.
Article
en En
| MEDLINE
| ID: mdl-28107621
ABSTRACT
A molecular dynamics graphene oxide model is used to shed light on commonly overlooked features of graphene oxide membranes. The model features both perpendicular and parallel water flow across multiple sheets of pristine and/or oxidized graphene to simulate "brick-and-mortar" microstructures. Additionally, regions of pristine/oxidized graphene overlap that have thus far been overlooked in the literature are explored. Differences in orientational and hydrogen-bonding features between adjacent layers of water in this mixed region are found to be even more prominent than differences between pristine and oxidized channels. This region also shows lateral water flow in equilibrium simulations and orthogonal flow in non-equilibrium simulations significantly greater than those in the oxidized region, suggesting it may play a non-negligible role in the mechanism of water flow across graphene oxide membranes.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
ACS Nano
Año:
2017
Tipo del documento:
Article
País de afiliación:
Estados Unidos