基于常微分方程方法的木质素热解模型  

A lignin pyrolysis model based on the ordinary differential equation method

作　　者：蔡江淮 沈力 何志杰 CAI Jianghuai;SHEN Li;HE Zhijie(School of Aerospace Engineering,Xiamen University,Xiamen 361102,China)

机构地区：[1]厦门大学航空航天学院,福建厦门361102

出　　处：《扬州大学学报（自然科学版）》2021年第2期11-17,共7页Journal of Yangzhou University：Natural Science Edition

基　　金：国家自然科学基金青年科学基金资助项目(51806183)。

摘　　要：提出可计算固体燃料热解的常微分方程(ordinary differential equations,ODEs)方法,由此建立了包含详细化学反应机理的木质素热解模型.通过反应机理生成器(reaction mechanism generator,RMG)软件构建木质素热解详细反应动力学机理,计算结果表明,该模型可以较好地预测木质素的热解过程.热解过程的反应路径定量分析结果表明,β-O-4、β-β、β-5等三种桥键主要通过氢提取与β断键反应进行分解,主要产物为愈创木酚、苯酚、香草醛等.β-O-4、β-β和β-5键的热解温度分别约为500~550 K,530~570 K,530~650 K.An ODEs(ordinary differential equations)method for calculating pyrolysis of solid fuels is proposed Based on this method,a lignin pyrolysis model which can calculate the detailed reaction mechanism is developed,and the detailed reaction kinetics mechanism of lignin pyrolysis is generated by RMG software.The model is validated by TGA experiments,and the simulated results show generally good agreement with the experimental results.Based on the computation,the rate of production(ROP)analysis is performed to study the lignin pyrolysis reaction pathway.The results show that the three bridge bonds are mainly decomposed by hydrogen extraction andβbond breaking reaction and the main products are guaiacol,phenol,vanillin.In this study,the pyrolysis of theβ-O-4 bond occurs at 500~550 K,the pyrolysis of theβ-βbond occurs at 530~570 K,and the pyrolysis of theβ-5 bond occurs at 530~650 K.

关 键 词：木质素 热解 反应机理 热重实验 固体热解模型 

分 类 号：O636.2[理学—高分子化学]