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• W2593173749 abstract "Gaseous molecular separation is crucial for carbon dioxide capture and storage,hydrogen purification, and natural gas processing. Graphene-based membranesare promising candidates for such purposes, where their performance can beenhanced by the tunable pathways consisting of the nanopore, interlayers andinter-edge spacing. However, there is a lack of understanding of the molecularbehaviours within the versatile pathways, due to the practical complexity ofthe process and the limitation of experimental techniques. Molecular Dynamics(MD) simulations can offer significant insights into the mechanisms of moleculartransport characteristics inside graphene-based nanostructures, and hence predictthe membrane performance and optimisation for gas separations.A newly proposed monolayer porous graphene membrane was first evaluatedas a primary step for the separation of H2 from CH4, N2, or CO2 impurities.The membrane showed high performance for the H2/CH4 separation under variouspressure gradients; with the selectivity-permeance relationship far surpassingthe upper bound for conventional polymer membranes. For H2/N2 separation,the selectivity-permeance relationship closely approached the upper bound. ForH2/CO2 separation, CO2 molecules can be strongly adsorbed at the centre of theporous membrane, implying that the membrane can also function as a highlyselective sorbent for CO2 removal.Furthermore, the characteristics of CO2 and N2 diffusion inside different interlayerspaces of graphene-based membranes were investigated under both dry andiiiwet conditions. Based on the solution-diffusion mechanism, the predicted selectivityof CO2/N2 separation was improved 42 times by the presence of water, asa result of the single-file diffusion of CO2 through the interlayers of graphenebasedstructures; this could help explain the experimental observations in theliterature. An in-depth investigation into the mechanism of the enhancement onthe selectivity of CO2/N2 separation showed that water formed hydrogen bondnetworks with rich oxygen-containing groups of graphene-based membranes andrestricted the diffusion of CO2 and N2, leading to the self-diffusivity of CO2and N2 approximating to that of H2O. Under the confinement of graphene-basedinterlayer spaces, the solubility of both CO2 and N2 were improved, with the solubilityof CO2 being larger than that of N2 due to the stronger binding betweenoxygen-containing groups and CO2 than N2.Finally, the diffusion of H2, CH4, CO2 and CO through the inter-edge spacingof graphene-based membranes was investigated. The results showed thathigh selectivity and permeance for CO2 removal from H2, CH4, CO impuritieswere achieved by modifying the chemistry of the inter-edge spacing of thegraphene-based membrane. The highest enhancement is 136% for H2/CO2, 208%for CH4/CO2, and 180% for CO/CO2 separations when the edges were enrichedwith carboxyl groups. Much of the enhancement was due to the presence of carboxyland amide groups which forced gases to diffuse in a larger distance fromthe edges of graphene-based structures, where H2, CH4, CO showed higher mobility,except for CO2 due to its strong binding with various functional groups.This study provides a fundamental understanding of gas transport characteristicsthrough the complex pathways of graphene-based nanostructures and isof great significance to practical design and development of membranes for gasseparations." @default.
• W2593173749 created "2017-03-16" @default.
• W2593173749 creator A5004188080 @default.
• W2593173749 date "2016-12-28" @default.
• W2593173749 modified "2023-09-23" @default.
• W2593173749 title "A Molecular Dynamic Study of Molecular Gas Separation for Clean Energy Applications" @default.
• W2593173749 hasPublicationYear "2016" @default.
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