Microporous materials, such as zeolites and metal-organic frameworks (MOFs), are used for shape-selective separations and catalysis. With the growing number of structures available, computational techniques are needed to select from databases the most promising structures for an application. We have developed a computational approach based on optimization, geometry, and graph algorithms to automatically characterize the three-dimensional porous structure of microporous materials. The method identifies all void spaces and classifies them into interconnected channels and cages. The pore description is used to calculate quantities of interest, including pore size distribution, accessible volume, surface area, largest cavity and pore limiting diameters, and probability of pore occupancy. Our method has been applied to all known zeolite framework types in addition to a selection of hypothetical zeolites, zeolite-like structures, MOFs, and hypothetical MOFs. Implementations of our algorithms are made freely available to the scientific community through our web tools, ZEOMICS (http://helios.princeton.edu/zeomics/) and MOFomics (http://helios.princeton.edu/mofomics/).

3D characterization of microporous networks

244th National Meeting (2012)

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