@article{Muller:2016:10.1021/acsami.5b12112,
author = {Muller, EA and Matar, OK and Jaeger, F and Muscatello, J},
doi = {10.1021/acsami.5b12112},
journal = {ACS Applied Materials & Interfaces},
pages = {12330--12336},
title = {Optimising water transport through graphene-based membranes: Insights from non-equilibrium molecular dynamics},
url = {http://dx.doi.org/10.1021/acsami.5b12112},
volume = {8},
year = {2016}
}

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TY  - JOUR
AB  - Recent experimental results suggest that stacked layers of graphene oxide exhibitstrong selective permeability to water. To construe this observation the transportmechanism of water permeating through a membrane consisting of layered graphenesheets is investigated via non-equilibrium and equilibrium molecular dynamics simulations.The effect of sheet geometry is studied by changing the offset between theentrance and exit slits of the membrane. The simulation results reveal that the permeabilityis not solely dominated by entrance effects; the path traversed by watermolecules has a considerable impact on the permeability. We show that contrary tospeculation in the literature, water molecules do not pass through the membrane as ahydrogen-bonded chain; instead, they form well-mixed fluid regions confined betweenthe graphene sheets. The results of the present work are used to provide guidelinesfor the development of graphene and graphene oxide membranes for desalination andsolvent separation.
AU  - Muller,EA
AU  - Matar,OK
AU  - Jaeger,F
AU  - Muscatello,J
DO  - 10.1021/acsami.5b12112
EP  - 12336
PY  - 2016///
SN  - 1944-8244
SP  - 12330
TI  - Optimising water transport through graphene-based membranes: Insights from non-equilibrium molecular dynamics
T2  - ACS Applied Materials & Interfaces
UR  - http://dx.doi.org/10.1021/acsami.5b12112
UR  - http://hdl.handle.net/10044/1/31715
VL  - 8
ER  - 

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