2026-10-13T02:40:18Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.000hd 2026-09-09T15:28:31Z

2026-09-09 Molecular Simulation of Dynamic Evolution and Key Factors for High-Value Cyclic Products from Direct Liquefaction of Tar-Rich Coal doi:10.57760/sciencedb.j00124.000hd en Dataset generation procedure: Large‑scale models for coal pyrolysis and coal hydroliquefaction were constructed based on experimental characterization data. 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. Tar-rich coal; direct liquefaction; Reactive molecular dynamics simulation; SHAP-based interpretable analysis; Bicyclic/tricyclic high-value products Zheng Mo Xie Jing EMBARGO https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank