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Molecular Dynamics Study of Water Flow across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide.

Molecular Dynamics Study of Water Flow across Multiple Layers of Pristine, Oxidized, and Mixed... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png ACS Nano Pubmed

Molecular Dynamics Study of Water Flow across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide.

ACS Nano , Volume 11 (2): 7 – Oct 10, 2018

Molecular Dynamics Study of Water Flow across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide.


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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ISSN
1936-0851
DOI
10.1021/acsnano.6b08538
pmid
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.

Journal

ACS NanoPubmed

Published: Oct 10, 2018

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