Computer‐Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers
Abstract
A matter of degree: Separation of di-branched alkanes from their linear and mono-branched isomers is important in producing high-octane gasoline. Using computational techniques to screen a large variety of adsorbent materials (see scheme), ZIF-77 emerges as the best adsorbent. It has the unique ability to fractionate isomer mixtures according to the degree of branching.
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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 [334]
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References 25 · Cited by 106
- Authors
- Dubbeldam, D., Krishna, R., Calero, S., & Yazaydın, A. Ö.
- Affiliations
- University of Amsterdam (NL)
- University of Surrey (GB)
- Corresponding author
- Dubbeldam, David
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2012-10-19
- Volume
- 51
- Issue
- 47
- Pages
- 11867-11871
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2159435429
- Cited by
- 106
- References
- 25
- Citations by year
- 2026: 5 · 2025: 2 · 2024: 3 · 2023: 3 · 2022: 6 · 2021: 9 · 2020: 14 · 2019: 8 · 2018: 12 · 2017: 11 · 2016: 2 · 2015: 14 · 2014: 9 · 2013: 7 · 2012: 1
- FWCI
- 5.42
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Angewandte Chemie International Edition (publishedVersion)
- PubMed (publishedVersion)
- Open Research (University of Surrey) (submittedVersion)
- UvA-DARE (University of Amsterdam) (submittedVersion)
- UCL Discovery (University College London) (submittedVersion)
- Surrey Research Insight Open Access (The University of Surrey) (submittedVersion)
- Data Archiving and Networked Services (DANS) (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
- Physical Sciences › Engineering › Mechanical Engineering › Membrane Separation and Gas Transport
- Keywords
- branched alkanes, metal-organic frameworks, nanoporous adsorbents, high-octane gasoline, degree of branching, computer-assisted screening
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