Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

DOI

This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the related publication. All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset contains the modified cif files of Tppa-1 COF and 2,3-Dha-Tph COF. Force field and input files for raspa-code are given in the folder "raspa_files".

We recommend viewing the data by choosing the option "Tree".

Identifier
DOI https://doi.org/10.18419/darus-1775
Related Identifier IsCitedBy https://doi.org/10.1016/j.micromeso.2021.111263
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-1775
Provenance
Creator Kessler, Christopher ORCID logo; Eller, Johannes ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X); Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2021
Funding Reference Deutsche Forschungsgemeinschaft 358283783 - SFB 1333 ; Deutsche Forschungsgemeinschaft 327154368 - SFB 1313
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format chemical/x-cif; text/plain; text/x-python; text/tab-separated-values; chemical/x-xyz; application/octet-stream; application/x-ipynb+json; application/pdf; text/x-fixed-field
Size 19283; 579; 652; 906; 1009; 6681; 9588; 6477; 2560; 112640; 19328; 168480; 88; 946; 2595; 2989; 2142; 2204; 696; 706; 705; 715; 2552; 2146; 2554; 2161; 2147; 2139; 2551; 693; 704; 694; 2136; 2215; 2165; 2151; 2138; 2644; 4582; 211; 51; 1527315; 1030525; 7624; 763; 2261; 2155; 1310; 1447; 2218; 266; 6832; 72
Version 1.0
Discipline Natural Sciences; Physics