Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download)

DOI

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.

Identifier
DOI http://dx.doi.org/doi:10.24435/materialscloud:2017.0005/v1
Source https://archive.materialscloud.org/2017.0005/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2017.0005/v1
Provenance
Creator Ongari, Daniele;Barthel, Senja;Smit, Berend;Witman, Matthew;Boyd, Peter G.;Haranczyk, Maciej
Publisher Materials Cloud
Publication Year 2017
Rights Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Representation
Language English
Resource Type Dataset
Coverage
Discipline Materials Science And Engineering