6533b836fe1ef96bd12a12f0
RESEARCH PRODUCT
Characterizing cavity-like spaces in active-site models of zeolites
Francisco Torrenssubject
RugosityRing (mathematics)General Computer ScienceChemistryGeneral Physics and AstronomyGeometryGeneral ChemistryClassification of discontinuitiesSpace (mathematics)Fractal dimensionComputational MathematicsFractalCharacter (mathematics)Mechanics of MaterialsRange (statistics)General Materials Sciencedescription
A method for the calculation of fractal surfaces of crystals is presented. The fractal dimension of fragments of zeolites is computed. Results compare well with reference calculations performed with program GEPOL. The active site of Bronsted acid zeolites is modelled by sets of Al–OH–Si units. These units form 2–12-membered rings. Topological indices for the different active-site models are computed. The comparison of calculations performed with programs GEPOL and SURMO2 allows computing the model indices. The cavity-like globularity and rugosity show sharp discontinuities for the ring with 6 units. Most cavity-like spaces show no fractal character. However, the 6–8-ring cavity-like spaces show fractal dimension values lying in the range 4.0–4.3. The 6-unit cavity-like space shows the maximum fractal dimension and is expected to be the most reactive.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-03-01 | Computational Materials Science |