Data · dataset · 2017
RMG-Cat version 1.0 examples for automated reaction mechanism generation of heterogeneous catalysis
Listed in DataCite
Files accompanying a manuscript describing the open-source software RMG-Cat, the version of Reaction Mechanism Generator modified for Heterogeneous Catalysis.
Description
We demonstrate its use in building a micro-kinetic model for the dry reforming of methane on nickel. Included are the input files, output files, and a Jupyter Python notebook containing all the post-processing needed to generate the figures, and the figures.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/RMG-Cat_version_1_0_examples_for_automated_re… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.4640098.v1 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4640098.v1 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4640098.v1 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical engineering · Chemical sciences
- Inferred from text
- Catalysis and mechanisms of reactions 80%
Related
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.4640098.v1 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].anzsrc:field:340601 | enrichment · DataCite | taxonomy-embedding@1.1.0 | title+keywords+description (80%) |
| concepts[field].fos:chemical-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |