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dc.contributor.authorRampal, Nakul
dc.contributor.authorAjenifuja, Abdulmalik
dc.contributor.authorTao, Andi
dc.contributor.authorBalzer, Christopher
dc.contributor.authorCummings, Matthew S
dc.contributor.authorEvans, Arwyn
dc.contributor.authorBueno-Perez, Rocio
dc.contributor.authorLaw, David J
dc.contributor.authorBolton, Leslie W
dc.contributor.authorPetit, Camille
dc.contributor.authorSiperstein, Flor
dc.contributor.authorAttfield, Martin P
dc.contributor.authorJobson, Megan
dc.contributor.authorMoghadam, Peyman Z
dc.contributor.authorFairen Jimenez, David
dc.date.accessioned2021-11-25T02:02:08Z
dc.date.available2021-11-25T02:02:08Z
dc.date.issued2021-09-22
dc.identifier.issn2041-6520
dc.identifier.otherPMC8457378
dc.identifier.other34667572
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/331083
dc.description.abstractThe separation of CO/N2 mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The complexity of a screening exercise for adsorption-based separations arises from the multitude of existing porous materials, including metal-organic frameworks. Besides, the multivariate nature of the performance criteria that needs to be considered when designing an optimal adsorbent and a separation process - i.e. an optimal material requires fulfillment of several criteria simultaneously - makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications.
dc.languageeng
dc.publisherRoyal Society of Chemistry (RSC)
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceessn: 2041-6539
dc.sourcenlmid: 101545951
dc.titleThe development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N2 separations.
dc.typeArticle
dc.date.updated2021-11-25T02:02:06Z
prism.endingPage12081
prism.issueIdentifier36
prism.publicationNameChem Sci
prism.startingPage12068
prism.volume12
dc.identifier.doi10.17863/CAM.78528
dcterms.dateAccepted2021-08-08
rioxxterms.versionofrecord10.1039/d1sc01588e
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidRampal, Nakul [0000-0002-6187-5631]
dc.contributor.orcidAjenifuja, Abdulmalik [0000-0003-0836-2260]
dc.contributor.orcidBalzer, Christopher [0000-0002-9767-8437]
dc.contributor.orcidCummings, Matthew S [0000-0003-2837-1228]
dc.contributor.orcidEvans, Arwyn [0000-0001-8383-8594]
dc.contributor.orcidBueno-Perez, Rocio [0000-0002-1472-6852]
dc.contributor.orcidPetit, Camille [0000-0002-3722-7984]
dc.contributor.orcidSiperstein, Flor [0000-0003-3464-2100]
dc.contributor.orcidAttfield, Martin P [0000-0001-6508-1751]
dc.contributor.orcidJobson, Megan [0000-0001-9626-5879]
dc.contributor.orcidMoghadam, Peyman Z [0000-0002-1592-0139]
dc.contributor.orcidFairen Jimenez, David [0000-0002-5013-1194]
dc.identifier.eissn2041-6539
cam.issuedOnline2021


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International