Modelling carbon membranes for gas and isotope separation

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dc.contributor.authorJiao, Y.
dc.contributor.authorDu, A.
dc.contributor.authorHankel, M.
dc.contributor.authorSmith, S.
dc.date.issued2013
dc.description.abstractMolecular modelling has become a useful and widely applied tool to investigate separation and diffusion behavior of gas molecules through nano-porous low dimensional carbon materials, including quasi-1D carbon nanotubes and 2D graphene-like carbon allotropes. These simulations provide detailed, molecular level information about the carbon framework structure as well as dynamics and mechanistic insights, i.e. size sieving, quantum sieving, and chemical affinity sieving. In this perspective, we revisit recent advances in this field and summarize separation mechanisms for multicomponent systems from kinetic and equilibrium molecular simulations, elucidating also anomalous diffusion effects induced by the confining pore structure and outlining perspectives for future directions in this field.
dc.description.statementofresponsibilityYan Jiao, Aijun Du, Marlies Hankel and Sean C. Smith
dc.identifier.citationPhysical Chemistry Chemical Physics, 2013; 15(14):4832-4843
dc.identifier.doi10.1039/c3cp44414g
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.orcidJiao, Y. [0000-0003-1329-4290]
dc.identifier.urihttp://hdl.handle.net/2440/79647
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.rightsThis journal is © the Owner Societies 2013
dc.source.urihttps://doi.org/10.1039/c3cp44414g
dc.titleModelling carbon membranes for gas and isotope separation
dc.typeJournal article
pubs.publication-statusPublished

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