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Issue 38, 2011
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Computational characterization of zeolite porous networks: an automated approach

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Abstract

An automated method has been developed to fully characterize the three-dimensional structure of zeolite porous networks. The proposed optimization-based approach starts with the crystallographic coordinates of a structure and identifies all portals, channels, and cages in a unit cell, as well as their connectivity. We apply our algorithms to known zeolites, hypothetical zeolites, and zeolite-like structures and use the characterizations to calculate important quantities such as pore size distribution, accessible volume, surface area, and largest cavity and pore limiting diameters. We aggregate this data over many framework types to gain insights about zeolite selectivity. Finally, we develop a continuous-time Markov chain model to estimate the probability of occupancy of adsorption sites throughout the porous network. ZEOMICS, an online database of structure characterizations and web tool for the automated approach is freely available to the scientific community (http://helios.princeton.edu/zeomics/).

Graphical abstract: Computational characterization of zeolite porous networks: an automated approach

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Publication details

The article was received on 27 May 2011, accepted on 24 Jun 2011 and first published on 31 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21731C
Citation: Phys. Chem. Chem. Phys., 2011,13, 17339-17358
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    Computational characterization of zeolite porous networks: an automated approach

    E. L. First, C. E. Gounaris, J. Wei and C. A. Floudas, Phys. Chem. Chem. Phys., 2011, 13, 17339
    DOI: 10.1039/C1CP21731C

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