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High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene

dc.contributor.authorPramudya, Yohanes
dc.contributor.authorBonakala, Satyanarayana
dc.contributor.authorAntypov, Dmytro
dc.contributor.authorBhatt, Prashant
dc.contributor.authorShkurenko, Aleksander
dc.contributor.authorEddaoudi, Mohamed
dc.contributor.authorRosseinsky, Matthew J.
dc.contributor.authorDyer, Matthew S
dc.date.accessioned2020-10-11T11:29:35Z
dc.date.available2020-10-11T11:29:35Z
dc.date.issued2020
dc.date.submitted2020-07-16
dc.identifier.citationPramudya, Y., Bonakala, S., Antypov, D., Bhatt, P., Shkurenko, A., Eddaoudi, M., … Dyer, M. S. (2020). High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene. Physical Chemistry Chemical Physics. doi:10.1039/d0cp03790g
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.doi10.1039/d0cp03790g
dc.identifier.urihttp://hdl.handle.net/10754/665527
dc.description.abstractWe apply molecular simulations to screen a database of reported metal-organic framework structures from the Computation-Ready, Experimental (CoRE) MOF database to identify materials potentially capable of separating propane and propene...
dc.description.sponsorshipThis publication is based upon work supported by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OCR) under award number OSR-2016-RPP-3273. The calculations were performed on the HPC resources of the Supercomputing Laboratory at KAUST. We would like to thank Peter Boyd for making the python LAMMPS interface available for open access and Maciec Haranczyk for modifying Zeo++ package to locate the narrowest part of the pore. DA thanks the Leverhulme Trust for funding via the Leverhulme Research Centre for Functional Materials Design.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03790G
dc.rightsThis article is open access licensed under a Creative Commons Attribution 3.0 Unported Licence.
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titleHigh-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentChemical Science Program
dc.contributor.departmentFunctional Materials Design, Discovery and Development (FMD3)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Chemistry, University of Liverpool, Liverpool L69 7ZD, United Kingdom.
kaust.personBhatt, Prashant
kaust.personShkurenko, Aleksander
kaust.personEddaoudi, Mohamed
kaust.grant.numberOSR-2016-RPP-3273
dc.date.accepted2020-10-06
refterms.dateFOA2020-10-11T11:31:20Z
kaust.acknowledged.supportUnitOffice of Sponsored Research
kaust.acknowledged.supportUnitOSR
kaust.acknowledged.supportUnitSupercomputing Laboratory at KAUST


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