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

Yohanes Pramudya, Satyanarayana Bonakala, Dmytro Antypov, Prashant Bhatt, Aleksander Shkurenko, Mohamed Eddaoudi, Matthew J. Rosseinsky, Matthew S Dyer

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


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...
Original languageEnglish (US)
JournalPhysical Chemistry Chemical Physics
StatePublished - Oct 6 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-10-12
Acknowledged KAUST grant number(s): OSR-2016-RPP-3273
Acknowledgements: 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.


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