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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: 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), doi: 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.

Files

File name Size Description
database_zeopp.aiida
MD5md5:42f1f41f068ccb4a2f1f09d37470e715
32.1 MiB AiiDA 0.12.1 database containing the calculations used for sampling.
database_tc_test.aiida
MD5md5:ed875368ef7fcbc9ec02731d16d3f435
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
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
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

Journal reference
K. M. Jablonka, D. Ongari, B. Smit. J. Chem. Theory Comput. 2019. doi:10.1021/acs.jctc.9b00586

Keywords

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

Version history:

2019.0024/v3 (version v3) [This version] Aug 21, 2019 DOI10.24435/materialscloud:2019.0024/v3
2019.0024/v2 (version v2) Jun 05, 2019 DOI10.24435/materialscloud:2019.0024/v2
2019.0024/v1 (version v1) May 29, 2019 DOI10.24435/materialscloud:2019.0024/v1