Applicability of tail-corrections in the molecular simulations of porous materials
- 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
DOI10.24435/materialscloud:2019.0024/v2 (version v2, submitted on 05 June 2019)
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How to cite this entry
Berend Smit, Daniele Ongari, Kevin Maik Jablonka, Applicability of tail-corrections in the molecular simulations of porous materials, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0024/v2.
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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|32.1 MiB||AiiDA 0.12.1 database containing the calculations used for sampling.|
|11.2 KiB||AiiDA 0.12.1 workchains and runscripts.|
|971 Bytes||Description of the file contents.|
|307.0 MiB||AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections for simulations without pore blocking .|
|267.8 MiB||AiiDA 0.12.1 database containing the calculations used for investigating the effect of tail-corrections for simulations with pore blocking .|
21 August 2019
05 June 2019 [This version]
29 May 2019