Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"

Dataset

DOI

Electronic supplementary materials for the publication stated below. Adsorption isotherms are calculated by GCMC simulations (via RASPA software) and by classical density functional theory, cDFT (python code). For both methods, adsorption isotherms were calculated for FAU and LTA zeolites with either sodium or calcium cations. Vapor-Liquid Phase Equilibria from GEMC simulations were performed for force field validation (via RASPA software). The classical DFT code can be used for adsorption isotherm calculation and also for further ksi parametrization. The input files for RASPA simulations are also included for reproduction.

Contents: - Python codes for classical density functional theory calculations (ZIP) - RASPA 2.0.47 input files, zeolite crystallographic files (CIF) - GCMC adsorption data (CSV) - classical DFT adsorption data (CSV) - GEMC VLE data (CSV)

RASPA, 2.0.47

Identifier
DOI	https://doi.org/10.18419/DARUS-5255
Related Identifier	IsSupplementTo https://doi.org/10.1021/acs.jpcb.5c06005
Metadata Access	https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5255

Provenance
Creator	Teh, Tiong Wei ; Kowoll, André ; Bauer, Gernot ; Stierle, Rolf ; Gross, Joachim (ORCID: 0000-0001-8632-357X); Hansen, Niels
Publisher	DaRUS
Contributor	Teh, Tiong Wei; Niels Hansen
Publication Year	2025
Funding Reference	DFG EXC 2075 - 390740016 ; dtec.bw
Rights	info:eu-repo/semantics/openAccess
OpenAccess	true
Contact	Teh, Tiong Wei (University of Stuttgart); Niels Hansen (University of Stuttgart)

Representation
Resource Type	Adsorption data from Grand Canonical Monte Carlo (GCMC); Dataset
Format	text/plain; application/zip; chemical/x-cif; application/octet-stream; text/tab-separated-values
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Version	1.0
Discipline	Chemical and Thermal Process Engineering; Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Process Engineering, Technical Chemistry; Thermal Engineering/Process Engineering
Spatial Coverage	Germany