Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

DOI

This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp).

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 COF LZU-1, including partial charges obtained with DDEC method (data/cif/). Force field (data/forcefield/) and input files for raspa-code (data/input_files/) are also available. Results from simulations of material properties e.g. specific surface area can be found in data/material_properties/ and pore size distributions from raspa simulations are listed in data/output_psd/. The folder 'progs' simply contains functions to make the jupyter-notebook clearer.

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

Identifier
DOI https://doi.org/10.18419/darus-2308
Related Identifier IsCitedBy https://doi.org/10.1016/j.micromeso.2022.111796
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-2308
Provenance
Creator Kessler, Christopher ORCID logo; Schuldt, Robin ORCID logo; Emmerling, Sebastian ORCID logo; Lotsch, Bettina (ORCID: 0000-0002-3094-303X); Kästner, Johannes ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X); Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2022
Funding Reference DFG 358283783 - SFB 1333
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 Results from experiments; Dataset
Format text/tab-separated-values; text/plain; text/x-fixed-field; text/x-python; application/x-ipynb+json; application/pdf; chemical/x-cif; application/octet-stream
Size 54633; 60255; 570; 271; 37117; 1526669; 1734; 22349; 21913; 30085; 773; 2331; 1104; 1457; 910; 1146; 1172; 2316; 88; 899; 29; 2339547; 1608070; 29781; 28197; 64787; 763; 47135; 41428; 41130; 28527; 40850; 40909; 40690; 40409; 48119; 38469; 41339; 41319; 41867; 40964; 41999; 9787; 35498; 7921; 11828; 7756; 11826; 1072; 5607; 968878; 1566; 24281; 1028; 23693; 19826; 5652; 6822; 5580; 5651; 10511; 10513; 48633; 619; 492; 502; 11387; 928912; 2792
Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics
Spatial Coverage Stuttgart, Germany