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

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ID: 832
2015
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Ranked #38 of 324 articles by views in Dalton transactions (Cambridge, England : 2003)

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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.
Reference Key
wells2015flexibility Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Wells, Stephen A;Leung, Ka Ming;Edwards, Peter P;Sartbaeva, Asel;
Journal Dalton transactions (Cambridge, England : 2003)
Year 2015
DOI
10.1039/c4dt03150d
URL
Keywords Keywords not found

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