Supplementary Material for "Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory"

DOI

The data that support the findings of the article "Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs using Classical Density Functional Theory". The dataset includes all adsorption data obtained from molecular simulations and from classical DFT calculations ("data"), as well as the force field parameters ("force_fields") and PC-SAFT parameter ("pc_saft_parameters") used in this work and the input files for RASPA ("raspa_files").

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Identifier
DOI https://doi.org/10.18419/DARUS-5542
Related Identifier IsSupplementTo https://doi.org/10.1021/acs.jpcb.5c08035
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5542
Provenance
Creator Thiele, Nadine ORCID logo; Teh, Tiong Wei ORCID logo; Bursik, Benjamin ORCID logo; Granderath, Marcel ORCID logo; Bauer, Gernot ORCID logo; Dufour Decieux, Vincent ORCID logo; Rehner, Philipp ORCID logo; Stierle, Rolf ORCID logo; Bardow, André ORCID logo; Hansen, Niels ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Thiele, Nadine; Gross, Joachim
Publication Year 2026
Funding Reference DFG 496559772 ; DFG INST 37/935-1 FUGG ; dtec.bw ; DFG 327154368 - SFB 1313 ; Swiss National Science Foundation 206981 ; ETH Foundation ; Rütli-Stiftung
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Thiele, Nadine (University of Stuttgart); Gross, Joachim (University of Stuttgart)
Representation
Resource Type Dataset
Format text/plain; text/tab-separated-values; application/json; application/octet-stream; application/pdf
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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; Natural Sciences; Physics; Process Engineering, Technical Chemistry; Technical Thermodynamics; Thermal Engineering/Process Engineering