东南大学学报（自然科学版）2025，Vol.55Issue(3)：912-924,13.DOI:10.3969/j.issn.1001-0505.2025.03.035
基于计算化学的木质素热解机理研究进展
Research progress of lignin pyrolysis mechanism based on computational chemistry
摘要
Abstract
The study of the lignin pyrolysis mechanism is an important precondition for the efficient prepara-tion of liquid fuels,carbon materials,chemicals,and other high-value products.Recent advances in lignin py-rolysis mechanisms revealed through computational chemistry methods including molecular dynamics simula-tion and quantum chemistry calculation were reviewed.Firstly,the structural characteristics of lignin were in-troduced and the typical lignin model compounds used in computational chemistry were expounded.Subse-quently,based on the molecular dynamics simulation and quantum chemistry calculation of the lignin pyrolysis mechanism,the overall evolution behavior of lignin in the pyrolysis processes,C—O and C—C linkage cleav-age between lignin monomers,conversion of lignin monomer,and interactions of products during lignin py-rolysis were discussed.Finally,the existing problems in the study of the lignin pyrolysis mechanism and the direction worthy of the further study were expounded to provide a reference for the high-value utilization of bio-mass in the future.关键词
木质素/热解机理/量子化学计算/分子动力学模拟Key words
lignin/pyrolysis mechanism/quantum chemistry calculation/molecular dynamics simulation分类
能源与动力引用本文复制引用
汪峣,陶雨洁,张会岩..基于计算化学的木质素热解机理研究进展[J].东南大学学报（自然科学版）,2025,55(3):912-924,13.基金项目
国家杰出青年科学基金资助项目(52425607) （52425607）
江苏省自然科学基金攀登资助项目(BK20240010). （BK20240010）
