High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene
dc.contributor.author | Pramudya, Yohanes | |
dc.contributor.author | Bonakala, Satyanarayana | |
dc.contributor.author | Antypov, Dmytro | |
dc.contributor.author | Bhatt, Prashant | |
dc.contributor.author | Shkurenko, Aleksander | |
dc.contributor.author | Eddaoudi, Mohamed | |
dc.contributor.author | Rosseinsky, Matthew J. | |
dc.contributor.author | Dyer, Matthew S | |
dc.date.accessioned | 2020-10-11T11:29:35Z | |
dc.date.available | 2020-10-11T11:29:35Z | |
dc.date.issued | 2020 | |
dc.date.submitted | 2020-07-16 | |
dc.identifier.citation | Pramudya, 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.issn | 1463-9076 | |
dc.identifier.issn | 1463-9084 | |
dc.identifier.doi | 10.1039/d0cp03790g | |
dc.identifier.uri | http://hdl.handle.net/10754/665527 | |
dc.description.abstract | We 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.sponsorship | This 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.publisher | Royal Society of Chemistry (RSC) | |
dc.relation.url | http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03790G | |
dc.rights | This article is open access licensed under a Creative Commons Attribution 3.0 Unported Licence. | |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/ | |
dc.title | High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene | |
dc.type | Article | |
dc.contributor.department | Advanced Membranes and Porous Materials Research Center | |
dc.contributor.department | Chemical Science Program | |
dc.contributor.department | Functional Materials Design, Discovery and Development (FMD3) | |
dc.contributor.department | Physical Science and Engineering (PSE) Division | |
dc.identifier.journal | Physical Chemistry Chemical Physics | |
dc.eprint.version | Publisher's Version/PDF | |
dc.contributor.institution | Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, United Kingdom. | |
kaust.person | Bhatt, Prashant | |
kaust.person | Shkurenko, Aleksander | |
kaust.person | Eddaoudi, Mohamed | |
kaust.grant.number | OSR-2016-RPP-3273 | |
dc.date.accepted | 2020-10-06 | |
refterms.dateFOA | 2020-10-11T11:31:20Z | |
kaust.acknowledged.supportUnit | Office of Sponsored Research | |
kaust.acknowledged.supportUnit | OSR | |
kaust.acknowledged.supportUnit | Supercomputing Laboratory at KAUST |
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