ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

Systematic Analysis of Porosities in Metal-Organic Frameworks

preprint
revised on 05.08.2020 and posted on 06.08.2020 by Kai Trepte, Sebastian Schwalbe
Accurate numerical calculations of porosities and related properties are of importance when analyzing metal-organic frameworks (MOFs).
We present porE, an open-source, general-purpose implementation to compute such properties and discuss all results regarding their sensitivity to numerical parameters.
Our code combines the numerical efficiency of Fortran with a user-friendly Python interface.
Two different approaches to calculate porosities are implemented in porE, and
their advantages and drawbacks are discussed.
In addition to this functionality, porE can calculate pore size distributions and offers the possibility to analyze pore windows.
The underlying approaches are outlined. Pore windows are discussed concerning their impact on the analyzed porosities.
Comparisons with experimental values aim for a clear differentiation
between void and accessible porosities, which we provide.
This work highlights that the calculated quantities are sensitive to the choice of numerical parameters and that a careful
evaluation of convergence is essential.

History

Email Address of Submitting Author

ktrepte@stanford.edu

Institution

SUNCAT center, SLAC, Stanford

Country

USA

ORCID For Submitting Author

0000-0003-2214-2467

Declaration of Conflict of Interest

No conflict of interest.

Exports

Logo branding

Exports