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Applicability of tail-corrections in the molecular simulations of porous materials

Kevin Maik Jablonka1, Daniele Ongari1, 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

* Corresponding authors emails:
DOI10.24435/materialscloud:2019.0024/v1 [version v1]

Publication date: May 29, 2019

How to cite this record

Kevin Maik Jablonka, Daniele Ongari, Berend Smit, Applicability of tail-corrections in the molecular simulations of porous materials, Materials Cloud Archive 2019.0024/v1 (2019), doi: 10.24435/materialscloud:2019.0024/v1.


Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases it is well-established to use tail-corrections, that can remedy this truncation of the potential. These corrections are built under the assumption that beyond the cutoff the radial distribution function is equal to one. In this work we shed some light on the discussion whether or not tail corrections should be used in the modelling of heterogeneous systems. We show that for the adsorption of gasses in a diverse set nanoporous crystalline materials (zeolites, Covalent Organic Frameworks (COFs), and Metal Organic Frameworks (MOFs)), tail-corrections are an appropriate choice with which the results are much less sensitive to the details of the truncation.

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File name Size Description
32.1 MiB AiiDA 0.12.1 database containing the calculations used for sampling.
307.0 MiB AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections .
11.2 KiB AiiDA 0.12.1 workchains and runscripts.
768 Bytes Description of the file contents.


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.

External references

Journal reference
K. M. Jablonka, D. Ongari, B. Smit. Submitted.


MARVEL zeolites GCMC Metal-Organic frameworks tail-corrections Covalent-Organic frameworks