title: 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.
authors.affiliation: Department of Chemistry, Carnegie Mellon University , Pittsburgh, Pennsylvania 15213, United States.
authors.forename: Jon A L
authors.identifier: 0000-0002-3782-4770
authors.initials: JA
authors.lastname: Willcox
authors.affiliation: Department of Chemistry, Carnegie Mellon University , Pittsburgh, Pennsylvania 15213, United States.|School of Computational Sciences, Korea Institute for Advanced Study , Seoul 02455, Korea.
authors.forename: Hyung J
authors.identifier: 0000-0003-4334-1879
authors.initials: HJ
authors.lastname: Kim
keywords: graphene oxide; membranes; molecular dynamics; nanoconfined water; water flow