High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene
Rosseinsky, Matthew J.
Dyer, Matthew S
KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Chemical Science Program
Functional Materials Design, Discovery and Development (FMD3)
Physical Science and Engineering (PSE) Division
KAUST Grant NumberOSR-2016-RPP-3273
Permanent link to this recordhttp://hdl.handle.net/10754/665527
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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...
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
SponsorsThis 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.
PublisherRoyal Society of Chemistry (RSC)
Except where otherwise noted, this item's license is described as This article is open access licensed under a Creative Commons Attribution 3.0 Unported Licence.