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Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study
journal contribution
posted on 2015-05-06, 00:00 authored by Shuping Jiao, Zhiping XuDesigning membrane materials from
one-atom-thick structures is
highly promising in separation and filtration applications for the
reason that they offer the ultimate precision in modifying the atomic
structures and chemistry for optimizing performance, and thus resolving
the permeation-selectivity trade-off. In this work, we explore the
molecular dynamics of gas diffusion in the gallery space between functionalized
graphene layers as well as within nanopores across the multilayers.
We have identified highly selective gas permeation that agrees with
recent experimental measurements and is promising for advancing gas
separation technologies such as hydrogen separation, helium/nitrogen
generation, and CO2 sequestration. The roles of structural
and chemical factors are discussed by considering different types
of gases including H2, He, CH4, N2, O2, CO, CO2, and H2O. The overall
performance of graphene oxide membranes is also discussed with respect
to their microstructures, and compared with recent experimental measurements.
These understandings could advise high-performance gas-separation
membrane development by engineering assemblies of two-dimensional
layered structures.
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gas permeationCO 2 sequestrationmeasurementhydrogen separationfiltration applicationsfunctionalized graphene layersgas diffusionGraphene Oxides Membranesgraphene oxide membranesMolecular Dynamics Simulations StudyDesigning membrane materialsCHH 2Ochemical factorsSelective Gas Diffusionengineering assembliesgas separation technologiesperformancegallery space
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