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.

Original languageEnglish (US)
Pages (from-to)8531-8541
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number30
DOIs
StatePublished - Aug 14 2010

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Zeolites
flexibility
tetrahedrons
Computational methods
Coulomb interactions
Kinematics
Topology
Oxygen
linkages
zeolites
Atoms
oxygen atoms
kinematics
topology
assembly
matrices

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Flexibility of ideal zeolite frameworks. / Kapko, V.; Dawson, C.; Treacy, Michael; Thorpe, Michael.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 30, 14.08.2010, p. 8531-8541.

Research output: Contribution to journalArticle

Kapko, V. ; Dawson, C. ; Treacy, Michael ; Thorpe, Michael. / Flexibility of ideal zeolite frameworks. In: Physical Chemistry Chemical Physics. 2010 ; Vol. 12, No. 30. pp. 8531-8541.
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