Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'

DOI

This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional Theory), adsorbate(s), temperature, poregeometry (cylindrical pore or slitpore - the size of slitpores is given in the files). For DFT results files are distinguished by adsorption and desorption.

Identifier
DOI https://doi.org/10.18419/darus-1643
Related Identifier https://doi.org/10.1021/acs.langmuir.9b02378
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-1643
Provenance
Creator Sauer, Elmar; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Gross, Joachim
Publication Year 2021
Funding Reference Deutsche Forschungsgemeinschaft 327154368 - SFB 1313 ; Deutsche Forschungsgemeinschaft 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Gross, Joachim (Universität Stuttgart)
Representation
Resource Type Results obtained from Density Functional Theory and Transition Matrix Monte Carlo Simulations; Dataset
Format text/plain
Size 162661; 32327; 128503; 77401; 64327
Version 1.0
Discipline Natural Sciences; Physics