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

Daniele Ongari1, Peter G. Boyd1, Senja Barthel1, Matthew Witman2, Maciej Haranczyk3,4, Berend Smit1*

1 Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland

2 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States

3 Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

4 IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain

* Corresponding authors emails: berend.smit@epfl.ch
DOI10.24435/materialscloud:2017.0005/v1 [version v1]

Publication date: May 18, 2017

How to cite this record

Daniele Ongari, Peter G. Boyd, Senja Barthel, Matthew Witman, Maciej Haranczyk, Berend Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download), Materials Cloud Archive 2017.0005/v1 (2017), doi: 10.24435/materialscloud:2017.0005/v1.

Description

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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Files

File name Size Description
pore_volume_SI.tar.gz
MD5md5:ba22e31798c7f1877aa948eb41e2d55e
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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

Nanoporous materials Pore volume Void fraction MARVEL

Version history:

2017.0005/v1 (version v1) [This version] May 18, 2017 DOI10.24435/materialscloud:2017.0005/v1