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Abstract
We present geometric simulations on a zeolite framework (faujasite) with extra-framework 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 beta-cages in a maximally expanded framework lack the flexibility to adapt bulky contents such as a combination of methanol and water molecules. Our simulations suggest a reinterpretation of extra-framework content nominally refined as water sites in compression experiments.
Original language | English |
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Pages (from-to) | 5978-5984 |
Journal | Dalton Transactions |
Volume | 44 |
Issue number | 13 |
Early online date | 20 Nov 2014 |
DOIs | |
Publication status | Published - 17 Apr 2015 |
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Dive into the research topics of 'Flexibility windows in faujasite with explicit water and methanol extra-framework content'. Together they form a unique fingerprint.Projects
- 1 Finished
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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
Raithby, P. (PI), Burrows, A. (CoI), Lewis, D. (CoI), Marken, F. (CoI), Parker, S. (CoI), Walsh, A. (CoI) & Wilson, C. (CoI)
Engineering and Physical Sciences Research Council
1/11/12 → 30/04/18
Project: Research council
Profiles
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Asel Sartbaeva
- Department of Chemistry - Reader
- Centre for Sustainable Chemical Technologies (CSCT)
- Institute of Sustainability and Climate Change
Person: Research & Teaching, Researcher, Affiliate staff