Data · dataset · 2021
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Listed in DaRUS
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation.
Description
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".
Read the rest (1 more)
We recommend viewing the data by choosing the option "Tree".
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-1775 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-1775 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Physics
- From keywords
- Physics
- Inferred from text
- Condensed matter modelling and density functional theory 83% · Density functional theory 75% · Simulation 75%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-1775 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:510403 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (83%) |
| concepts[field].dataverse_subject:physics | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[method].local:method:simulation | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |