期刊论文

Wang, TT;Yu, Y

英文

Fuel

0016-2361

2024

358

130109

10.1016/j.fuel.2023.130109

CRediT authorship contribution statement Erwei Leng: Writing – original draft, acquisition. Li Yang: Visualization, Software, Data curation. Tiantian Wang: Supervision, Project administration. Sijie Du: Visualization, Validation. Hong Tian: Software, Resources. Shan Cheng: Resources, Investigation, acquisition. Yun Yu: Project administration, acquisition.

本校为其他机构

In this study, the condensation, as the fundamental step of polymerization, and decomposition mechanisms of levoglucosan in the condensed phase during cellulose pyrolysis were investigated using density functional theory (DFT) calculations to investigate non-specific solvent effects. The condensed phase was simulated using an im-plicit solvent model, while the dielectric constants of levoglucosan at different temperatures were determined by theoretical calculations. This study considered levoglucosan condensation reactions to form anhydro-disaccharides with various alpha and beta linkages (inc...