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Automated Optimization-based Approach for 3D Characterization of Zeolite Porous Networks

Images courtesy of CASL

We have developed a new computational framework to fully characterize the three-dimensional porous structure of zeolites, microporous aluminosilicate crystals used in catalysis and separations. The four key steps in our approach are illustrated: (1) identify ring-shaped apertures, known as "portals," which control access to the porous network, (2) detect the presence of channels between pairs of portals using non-linear optimization, (3) locate large pockets of void space, known as "cages," and (4) calculate the connectivity between channels and cages to describe the pathways available to a guest molecule.

For more infomation about Professor Floudas' research please see the Computer-Aided Systems Laboratory site.