Data · dataset · 2019
TuTraST data for methane diffusion in IZA structures
Listed in Materials Cloud Archive
Data for the case study of TuTraSt on methane diffusion in zeolites, using a standard kinetic Monte Carlo simulation based on the output of our grid analysis.
Description
We find that it is accurate, fast, and rigorous without limitations to the geometries of the diffusion tunnels or transition states.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/bj9ac-bn156 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2019.0011/v1 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/bj9ac-bn156 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- diffusion · kinetic monte carlo · MARVEL · methane · transition state theory · TuTraST · zeolite
- From keywords
- Methane
- Inferred from text
- Climate change science 74% · Simulation 75%
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | bj9ac-bn156 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:group:3702 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[method].local:method:simulation | enrichment · archive materialscloud org | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[subject].local:topic:methane | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['methane'] |
| concepts[topic].invenio_subject:archive_materialscloud_org:diffusion | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:kinetic-monte-carlo | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:marvel | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:methane | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:transition-state-theory | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:tutrast | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:zeolite | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |