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Royal Society of Chemistry, Dalton Transactions, 13(44), p. 5978-5984

DOI: 10.1039/c4dt03150d

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Flexibility windows in faujasite with explicit water and methanol extra-framework content

Journal article published in 2015 by Stephen A. Wells, Ka Ming Leung, Peter P. Edwards, Asel Sartbaeva ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present geometric simulations on a zeolite framework (faujasite) with extraframework methanol and water contents explicitly present. We distinguish the intrinsic flexibility window of the framework from the newly defined extrinsic window limited by host-guest steric interactions. The extrinsic flexibility window can be limited not only in compression, but also in expansion, as the cages in a maximally expanded framework lack the flexibility to adapt to bulky contents such as a combination of methanol and water molecules. Our simulations suggest a reinterpretation of extraframework content nominally refined as water sites in compression experiments.