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

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Type
Article
Authors
Pramudya, Yohanes
Bonakala, Satyanarayana
Antypov, Dmytro
Bhatt, Prashant
Shkurenko, Aleksander cc
Eddaoudi, Mohamed cc
Rosseinsky, Matthew J.
Dyer, Matthew S
KAUST Department
Advanced Membranes and Porous Materials Research Center
Chemical Science Program
Functional Materials Design, Discovery and Development (FMD3)
Physical Science and Engineering (PSE) Division
KAUST Grant Number
OSR-2016-RPP-3273
Date
2020
Submitted Date
2020-07-16
Permanent link to this record
http://hdl.handle.net/10754/665527

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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...
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
Sponsors
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.
Publisher
Royal Society of Chemistry (RSC)
Journal
Physical Chemistry Chemical Physics
DOI
10.1039/d0cp03790g
Additional Links
http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03790G
Collections
Articles; Advanced Membranes and Porous Materials Research Center; Physical Science and Engineering (PSE) Division; Functional Materials Design, Discovery and Development (FMD3); Chemical Science Program
This article is open access licensed under a Creative Commons Attribution 3.0 Unported Licence.
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.