Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"

DOI

The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa). The GCMC data and RASPA input files are separated into folders that corresponds to different force fields applied as in the publication.

Identifier
DOI https://doi.org/10.18419/DARUS-4710
Related Identifier IsSupplementTo https://doi.org/10.1080/00268976.2025.2471510
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-4710
Provenance
Creator Teh, Tiong Wei ORCID logo; Franz, Philipp ORCID logo; Stierle, Rolf ORCID logo; Hansen, Niels ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2025
Funding Reference DFG EXC 2075 - 390740016 ; dtec.bw
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Hansen, Niels (University of Stuttgart)
Representation
Resource Type Dataset
Format text/tab-separated-values; text/plain; application/json; chemical/x-cif; application/octet-stream
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Version 1.0
Discipline Chemical and Thermal Process Engineering; Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Heat Energy Technology, Thermal Machines, Fluid Mechanics; Mechanical and industrial Engineering; Mechanics; Mechanics and Constructive Mechanical Engineering; Natural Sciences; Physics; Process Engineering, Technical Chemistry; Technical Thermodynamics; Thermal Engineering/Process Engineering