Packing sticky hard spheres into rigid zeolite frameworks

Michael Treacy, M. D. Foster

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

We describe a procedure for estimating the packing of spheres into rigid zeolite frameworks. Our method accomplishes the packing by placing spheres inside the framework, assigning a short-range attractive potential to spheres, thus making them 'sticky', and minimizing the total interaction energy using simulated annealing techniques. By varying the size of the spheres we can estimate the useful accessible pore volume of various probe molecules. We observe that the packing deviates the most from the densest state when sphere diameters equal the diameters of the Delaunay circumspheres associated with the framework; that is, when sphere diameters perfectly match the diameters of pores and sidepockets in the framework. We tabulate the packing density for hard spheres corresponding to the inert gases helium, neon, argon, krypton, xenon and water for 176 known zeolite framework types.

Original languageEnglish (US)
Pages (from-to)106-114
Number of pages9
JournalMicroporous and Mesoporous Materials
Volume118
Issue number1-3
DOIs
StatePublished - Feb 1 2009

Fingerprint

Zeolites
Krypton
Neon
porosity
Noble Gases
Helium
Xenon
Argon
packing density
simulated annealing
krypton
Inert gases
Simulated annealing
neon
xenon
rare gases
estimating
helium
argon
Molecules

Keywords

  • Accessible volume
  • Available volume
  • Occupiable volume
  • Sphere packing
  • Sticky spheres

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Chemistry(all)
  • Condensed Matter Physics

Cite this

Packing sticky hard spheres into rigid zeolite frameworks. / Treacy, Michael; Foster, M. D.

In: Microporous and Mesoporous Materials, Vol. 118, No. 1-3, 01.02.2009, p. 106-114.

Research output: Contribution to journalArticle

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