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Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
Open accessAbstract
Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (IAST) to obtain the mixture isotherms, which were used to evaluate the performance of each zeolite structure based on its working capacity and selectivity. In our analysis, we have determined that specific arrangements of zeolite framework atoms create sites for the preferential adsorption of ethane over ethene. The majority of optimum separation materials can be identified by utilizing this knowledge and screening structures for the presence of this feature will enable the efficient selection of promising candidate materials for ethane/ethene separation prior to performing molecular simulations.
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Screening of real or theoretical adsorbents for CO2 capture, separation of alkane isomers, separation of alkenes from alkenes, and other separations and the study of mixtures adsorption can be approached with computational tools.
“Screening of real or theoretical adsorbents for the capture of CO2,331−333 separation of alkane isomers,334−336 separation of alkenes from alkenes,337 and other separations338−343 and also the study of mixtures adsorption can be approached with computational tools.”
From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [337]
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Haldoupis, E., Nair, S., & Sholl, D. S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02766a · Cited by 89
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Zeolites in Adsorption Processes: State of the Art and Future Prospects
Pérez-Botella, E., Valencia, S., & Rey, F. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00140 · Cited by 1,126
Computational Approaches to Zeolite-Based Adsorption Processes
Gutiérrez-Sevillano, J. J., & Calero, S. (2020) · Structure and Bonding · doi:10.1007/430_2020_66 · Cited by 4
Metadata
- Authors
- Kim, J., Lin, L.-C., Martin, R. L., Swisher, J. A., Haranczyk, M., & Smit, B.
- Affiliations
- Lawrence Berkeley National Laboratory (US)
- University of California, Berkeley (US)
- Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Corresponding author
- Kim, Jihan
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-08-01
- Volume
- 28
- Issue
- 32
- Pages
- 11914-11919
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2046855600
- Cited by
- 104
- References
- 3
- Citations by year
- 2026: 3 · 2025: 3 · 2024: 5 · 2023: 10 · 2022: 11 · 2021: 11 · 2020: 9 · 2019: 4 · 2018: 12 · 2017: 5 · 2016: 7 · 2015: 8 · 2014: 3 · 2013: 11 · 2012: 1
- FWCI
- 4.02
- Type
- journal article
- Language
- en
- Open access
- green
- infoscience.epfl.ch
- Locations
- Langmuir (publishedVersion)
- PubMed (publishedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion, cc-by-nc-nd)
- Funders
- U.S. Department of Energy (DESC0001015)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Chemical Engineering › Filtration and Separation › Membrane Separation and Gas Transport
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
- Keywords
- zeolites, computational screening, grand canonical Monte Carlo simulation, GPU acceleration, ideal adsorbed solution theory, adsorption isotherms, work capacity, selectivity, zeolite structure
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