化工学报2025，Vol.76Issue(3)：1253-1263,11.DOI:10.11949/0438-1157.20240794
ReaxFF-MD揭示木质素热解反应机制的分子动力学研究
Study of pyrolysis reaction mechanism of lignin revealed by ReaxFF-MD simulation
摘要
Abstract
The evolution of lignin pyrolysis products and the migration mechanism of oxygen were discussed in depth by ReaxFF-MD simulation,and the pyrolysis reaction mechanism of lignin was emphatically analyzed.The results showed that 2000 K was the turning point of different pyrolysis mechanisms of lignin,and the primary decomposition reaction was dominant at low temperatures,which principally involved the decomposition of lignin macromolecular network structure and the cleavage of weak bridge bonds.Additionally,an increase in temperature facilitated the migration of oxygen into bio-oil and pyrolysis gas.In the higher temperature range,the lignin pyrolysis process included both the initial decomposition reaction and the subsequent secondary reaction of the pyrolysis products at high temperatures.The higher the reaction temperature,the shorter the time of the primary reaction.During the secondary reaction,most of the bio-oil is converted into coke through recombination or polycondensation,and only a small part of the bio-oil is decomposed to generate pyrolysis gas.Oxygen mainly existed in the pyrolysis gas at high temperatures.The production of oxygen-containing gases such as H2O,CO2,and CH2O were related to the abundant hydroxyl,carboxyl,and carbonyl in the lignin structure.关键词
木质素/热解/反应分子动力学/热解机理Key words
lignin/pyrolysis/ReaxFF molecular dynamics/pyrolysis mechanism分类
能源科技引用本文复制引用
徐芳,张锐,崔达,王擎..ReaxFF-MD揭示木质素热解反应机制的分子动力学研究[J].化工学报,2025,76(3):1253-1263,11.基金项目
国家自然科学基金项目(52306226) （52306226）
