Adsorption and Curvature in Highly Dealuminated Zeolites

Thomasson, R.; Lidin, Sven; Andersson, Sten

doi:10.1002/anie.198710171

Cited by 12 publications

(10 citation statements)

References 8 publications

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“…zeolites. 52,53 The curvature accounts, in an effective way for the degree of confinement of a fluid inside a pore, so it can be thought as a simple measure of the solid-fluid vdW interactions. The pore diameter was estimated as the diameter of the biggest sphere that fits inside the pores of the solid without touching the accessible surface area computed using the Du ¨ren et al 13 method.…”

Section: Methods and Simulation Detailsmentioning

confidence: 99%

“…52,53 The curvature accounts, in an effective way for the degree of confinement of a fluid inside a pore, so it can be thought as a simple measure of the solid-fluid vdW interactions. 52,53 The curvature accounts, in an effective way for the degree of confinement of a fluid inside a pore, so it can be thought as a simple measure of the solid-fluid vdW interactions.…”

Section: Quantitative Structure-property Relationshipmentioning

confidence: 99%

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Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks

et al. 2012

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In this work we propose an original methodology to predict the isosteric heat of adsorption of polar and non-polar gases adsorbed in different Zeolitic Imidazolate Framework (ZIF) materials, combining molecular simulation results with a quantitative structure-property relationship (QSPR) approach. The main contribution of our study is the development of a series of structural and molecular descriptors that are useful to describe the adsorption capability of adsorbents. A linear relationship is established to correlate the characteristics of gases and ZIF structures with the isosteric heat of adsorption. A simple tool to estimate the hydrophilic/hydrophobic nature of the solids studied is proposed based on the analysis of our simulation results. The promising approach shown in this work would be useful for the selection of organic linkers in the development of new hybrid organicinorganic materials. a IFP Energies nouvelles, 1 et 4,

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Section: Methods and Simulation Detailsmentioning

confidence: 99%

Section: Quantitative Structure-property Relationshipmentioning

confidence: 99%

Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks

et al. 2012

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“…However, the fact that this framework does not delineate a stable space-filling minimum energy surface, does not necessarily imply that the Si02 form is unstable. (For a discussion of minimum energy surfaces in crystallography, and related issues, see references [101][102][103][104][105][106][107][108][109].) Two rhombohedral frameworks are Nos.…”

Section: Dense Frameworkmentioning

confidence: 99%

Enumeration of periodic tetrahedral frameworks

1997

Zeitschrift Für Kristallographie - Crystalline Materials

166

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We describe a computer method for generating periodic 4-connected frameworks. Given the number of unique tetrahedral atoms and the crystallographic space group type, the algorithm systematically explores all combinations of connected atoms and crystallographic sites, seeking the 4-connected graphs. The resulting symmetryencoded graphs are relaxed by simulated annealing to identify the regular tetrahedral frameworks.Results are presented for one unique tetrahedral atom in each of the 230 crystallographic space group types. Over 6,400 unique 3-dimensional 4-connected uninodal graphs are found when we restrict our search to those topologies that connect to nearest-neighbour asymmetric units. In any given space group, the number of graphs can depend on the choice of asymmetric unit. About 3% of the 4-connected graphs refine to reasonable tetrahedral conformations, and many are described. There is a combinatorial explosion of graphs as the number of unique vertices is increased, a result which currently restricts this method to consideration of small numbers of unique atoms.

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“…Meier & Olson (1987); (3) Annen, Young, Arhancet & Davis (1991); (4)Thomasson, Lidin & Andersson (1987); (5)Andersson, Hyde, Larsson & Lidin (1988); (6) Karcher (1989); (7)Hyde (1991).…”

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confidence: 99%

The density of silicon-rich zeolite frameworks

Hyde¹,

Ninham²,

Blum³

1993

Acta Cryst Sect A

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Many low-density frameworks containing channel networks (such as zeolites) are related to periodic minimal surfaces of well characterized surface area. This observation allows a direct connection to be made between the framework density and the average size of rings in the framework that lie on the hyperbolic surface. The analysis exploits the observation that the area per vertex on the surfaces is the same as that for related uncurved sheet silicates, which implies that the density of the framework can be inferred from the average ring size alone. The relation between density and bond lengths and angles is also discussed. A lower bound for the density of openframework silicates and hydrophobic zeolites is suggested that is consistent with the preferred bonding geometry of SiO2 networks.

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Adsorption and Curvature in Highly Dealuminated Zeolites

Cited by 12 publications

References 8 publications

Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks

Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks

Enumeration of periodic tetrahedral frameworks

The density of silicon-rich zeolite frameworks

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