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Graphene-based membranes have been investigated as promising candidates forwater filtration and gas separation applications. Experimental evidences haveshown that graphene oxide can be impermeable to liquids, vapors and gases,while allowing a fast permeation of water molecules. This phenomenon has beenattributed to the formation of a network of nano capillaries that allow nearlyfrictionless water flow while blocking other molecules by steric hindranceeffects. It is supposed that water molecules are transported through thepercolated two-dimensional channels formed between graphene-based sheets.Although these channels allow fast water permeation in such materials, the flowrates are strongly dependent on how the membranes are fabricated. Also, somefundamental issues regarding the nanoscale mechanisms of water permeation arestill not fully understood and their interpretation remains controversial. Inthis work, we have investigated the dynamics of water permeation throughpristine graphene and graphene oxide model membranes. We have carried out fullyatomistic classical molecular dynamics simulations of systems composed ofmultiple layered graphene-based sheets into contact with a water reservoirunder controlled thermodynamics conditions (e. g., by varying temperature andpressure values). We have systematically analyzed how the transport dynamics ofthe confined nanofluids depend on the interlayer distances and the role of theoxide functional groups. Our results show the water flux is much more effectivefor graphene than for graphene oxide membranes. These results are attributed tothe H-bonds formation between oxide functional groups and water, which trapsthe water molecules and precludes ultrafast water transport through thenanochannels.

Water Permeation through Layered Graphene-based Membranes: A Fully Atomistic Molecular Dynamics Investigation