DOE OSTI · 2513925
Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal–organic frameworks
Abstract
Designing sorbents with sub-angstrom pore control is challenging due to the inherent flexibility of MOFs. We explore two systems with varying linker bulkiness to delineate types of flexibility (local or global) based on the energetics driving them.
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Smoljan, Courtney S. [Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000154907642), Formalik, Filip [Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA, Department of Micro, Nano, and Bioprocess Engineering, Faculty of Chemistry, Wroclaw University of Science and Technology, Wroclaw 50-370, Poland] (ORCID:0000000339813298), Barsoum, Michael L. [Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA] (ORCID:000000031161764X), Fahy, Kira M. [Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000164903004), Gaidimas, Madeleine A. [Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000161118238), Son, Florencia A. [Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000275243774), Xie, Haomiao [Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000176886571), Idrees, Karam B. [Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000296033952), Farha, Omar K. [Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA, Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000299049845), Snurr, Randall Q. [Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA] (ORCID:0000000329259246). 2025-03-12. Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal–organic frameworks. https://doi.org/10.1039/d4sc06360k
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