Flexibility of ideal zeolite frameworks.

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ID: 816
2010
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Ranked #78 of 184 articles by views in Physical chemistry chemical physics : PCCP

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Abstract
We explore the flexibility windows of the 194 presently-known zeolite frameworks. The flexibility window represents a range of densities within which an ideal zeolite framework is stress-free. Here, we consider the ideal zeolite to be an assembly of rigid corner-sharing perfect tetrahedra. The corner linkages between tetrahedra are hard-sphere oxygen atoms, which are presumed to act as freely-rotating, force-free, spherical joints. All other inter-tetrahedral forces, such as coulomb interactions, are ignored. Thus, the flexibility window represents the null-space of the kinematic matrix that governs the allowable internal motions of the ideal zeolite framework. We show that almost all of the known aluminosilicate or aluminophosphate zeolites exhibit a flexibility window. Consequently, the presence of flexibility in a hypothetical framework topology promises to be a valuable indicator of synthetic feasibility. We describe computational methods for exploring the flexibility window, and discuss some of the exceptions to this flexibility rule.
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kapko2010flexibility Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Kapko, V;Dawson, C;Treacy, M M J;Thorpe, M F;
Journal Physical chemistry chemical physics : PCCP
Year 2010
DOI
10.1039/c003977b
URL
Keywords Keywords not found

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