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porE: A Code for Deterministic and Systematic Analyses of Porosities

preprint
revised on 09.10.2020 and posted on 12.10.2020 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 the user-friendliness of Python.
Three different approaches to calculate porosities are implemented in porE, and
their advantages and drawbacks are discussed. In contrast to commonly used implementations,
our approaches are entirely deterministic and do not require any stochastic averaging.
In addition to the calculation of porosities, porE can calculate pore size distributions and offers the possibility to analyze pore windows.
The underlying approaches are outlined, and pore windows are discussed concerning their impact on the analyzed porosities.
Comparisons with reference values aim for a clear differentiation
between void and accessible porosities, which we provide for a small benchmark set consisting of 8 MOFs.
In addition, our approaches are used for a bigger benchmark set containing 370 MOFs,
where we determine linear relationships within our approaches as well as to reference values.
We show how these relationships can be used to derive corrections to a give porosity approach,
minimizing its mean error. As a highlight we show how complex workflows can be
designed with a few lines of Python code using porE.

History

Email Address of Submitting Author

ktrepte@stanford.edu

Institution

SUNCAT center, Stanford

Country

USA

ORCID For Submitting Author

0000-0003-2214-2467

Declaration of Conflict of Interest

No conflict of interest.

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