Data · dataset · 2026
Molecular Simulation of Dynamic Evolution and Key Factors for High-Value Cyclic Products from Direct Liquefaction of Tar-Rich Coal
Listed in ScienceDB
Dataset generation procedure: Large‑scale models for coal pyrolysis and coal hydroliquefaction were constructed based on experimental characterization data.
Description
ReaxFF MD simulations under various temperature conditions were performed using GMD‑Reax. VARxMD was adopted to analyze the evolution patterns of species and intermediates, so as to obtain the evolution rules of major products.
XGBoost and SHAP were used to analyze the time‑dependent evolution of major products at different temperatures as well as their correlations with target products, and the feature importance ranking was derived. The dataset contains CS ChemDraw files, PDB files, Word documents (including all original Origin graphs compatible with Origin 2026), and Excel spreadsheets with raw plotting data.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.j00124.000hd ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Chemical engineering 72% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.j00124.000hd | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:group:4004 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (72%) |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license_text | source · scidb cn | connector:scidb_cn@1.0.0 | |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |