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

doi:10.1039/d0cp03790g

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 journal › Article › peer-review

13 Scopus citations

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...

Original language	English (US)
Journal	Physical Chemistry Chemical Physics
DOIs	https://doi.org/10.1039/d0cp03790g
State	Published - 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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10.1039/d0cp03790g

https://repository.kaust.edu.sa/bitstream/10754/665527/1/High_high%20throughput.pdf

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title = "High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene",

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...",

author = "Yohanes Pramudya and Satyanarayana Bonakala and Dmytro Antypov and Prashant Bhatt and Aleksander Shkurenko and Mohamed Eddaoudi and Rosseinsky, {Matthew J.} and Dyer, {Matthew S}",

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.",

year = "2020",

month = oct,

day = "6",

doi = "10.1039/d0cp03790g",

language = "English (US)",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene

AU - Pramudya, Yohanes

AU - Bonakala, Satyanarayana

AU - Antypov, Dmytro

AU - Bhatt, Prashant

AU - Shkurenko, Aleksander

AU - Eddaoudi, Mohamed

AU - Rosseinsky, Matthew J.

AU - Dyer, Matthew S

N1 - 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.

PY - 2020/10/6

Y1 - 2020/10/6

N2 - 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...

AB - 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...

UR - http://hdl.handle.net/10754/665527

UR - http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03790G

U2 - 10.1039/d0cp03790g

DO - 10.1039/d0cp03790g

M3 - Article

C2 - 33047772

SN - 1463-9076

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

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

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