Kevin Maik Jablonka¹, Daniele Ongari¹, Berend Smit^1*

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: berend.smit@epfl.ch

DOI10.24435/materialscloud:2019.0024/v3 [version v3]

Publication date: Aug 21, 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/v3 (2019), https://doi.org/10.24435/materialscloud:2019.0024/v3

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
database_zeopp.aiida MD5md5:42f1f41f068ccb4a2f1f09d37470e715 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	32.1 MiB	AiiDA 0.12.1 database containing the calculations used for sampling.
database_tc_test.aiida MD5md5:ed875368ef7fcbc9ec02731d16d3f435 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	307.0 MiB	AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections for simulations without pore blocking .
database_blocked_pockets.aiida MD5md5:913dc78e29e2cfa305f5a4af08b67976 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	267.8 MiB	AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections for simulations with pore blocking .
aiida_scripts.zip MD5md5:5ce5e319746c497bb225a53a324d8258	16.2 KiB	AiiDA 0.12.1 workchains and runscripts.
README.txt MD5md5:fec758161ca8934d3df1763c158c9aba	1.2 KiB	Description of the file contents.
database_alkanes.aiida MD5md5:35560d84782e755c8d138211f0a66e45 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	16.2 MiB	AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections for simulations of the Henry coefficients of longer chain alkanes.

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.

External references

Keywords

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