Publication date: May 18, 2017
Project Abstract: Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable and it can also be obtained from the refined unit cell by a number of computational techniques. In this work we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium and probe center pore volume, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe accessible and occupiable pore volume. We show that unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.
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|964.6 KiB||Screening data for the geometric, helium and accessible probe occupiable void fraction for 5109 MOFs. Crystal structures of an example 3D framework of a microporous material. Reticular model used for the geometrical vs helium void fraction comparison.|