Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

[Display omitted] ► We present algorithms for analysis of the void space in porous materials. ► Calculation of the diameters of the largest included and largest free spherical probes. ► Determination of accessibility of void space and dimensionality of channel systems. ► Algorithms for Monte Carlo i...

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Bibliographic Details
Published in:	Microporous and mesoporous materials Vol. 149; no. 1; pp. 134 - 141
Main Authors:	Willems, Thomas F., Rycroft, Chris H., Kazi, Michaeel, Meza, Juan C., Haranczyk, Maciej
Format:	Journal Article
Language:	English
Published:	San Diego, CA Elsevier Inc 01.02.2012 Elsevier
Subjects:	Accessible surface area Accessible volume Catalysis Channel dimensionality Chemistry Colloidal state and disperse state Exact sciences and technology General and physical chemistry Ion-exchange Largest free sphere Largest included sphere Porous materials Surface physical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry Zeolites: preparations and properties Accessible volume Largest included sphere Channel dimensionality Largest free sphere Accessible surface area High throughput screening Separation Decomposition Porous material Molecular sieve Database Catalysis Sampling Diameter Metal organic framework Monte Carlo method Catalytic reaction Geometrical parameter Zeolite Algorithm Geometry Crystalline material Pore Software Surface area Structural analysis
ISSN:	1387-1811, 1873-3093
Online Access:	Get full text
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