CAJ | 학술논문

采用密度泛函理论（DFT）方法，以半纤维素热解反应中的典型产物2-糠醛为切入点，对半纤维素模型化合物4-O-甲基-D-葡萄糖醛酸-D-木糖在温度范围（300～1100K）内进行了热解反应机理研究。研究发现，热解反应分为两个阶段，第一阶段为二聚体模型化合物的解聚，第二阶段为解聚后的两个单体分别反应生成2-糠醛的过程。计算结果表明：700K左右为二聚体模型化合物发生解聚的最佳温度，其支链发生分解反应的最大反应速率所对应的温度为500K左右，其主链分解反应的最大反应速率所对应的温度为700K左右。
채용밀도범함이론（DFT）방법，이반섬유소열해반응중적전형산물2-강철위절입점，대반섬유소모형화합물4-O-갑기-D-포도당철산-D-목당재온도범위（300～1100K）내진행료열해반응궤리연구。연구발현，열해반응분위량개계단，제일계단위이취체모형화합물적해취，제이계단위해취후적량개단체분별반응생성2-강철적과정。계산결과표명：700K좌우위이취체모형화합물발생해취적최가온도，기지련발생분해반응적최대반응속솔소대응적온도위500K좌우，기주련분해반응적최대반응속솔소대응적온도위700K좌우。
The semi cellulose pyrolysis of typical product 2-furfural as the breakthrough point by using densi-ty functional theory,semi cellulose model compound 4-O-methyl -D-glucuronic acid -D-xylose is stud-ied with the pyrolysis mechanism in the paper.Analysis shows that there are two stages to study in the pyrolysis re-action.The first stage is the depolymerization two dimer model compounds,process generates 2 -furfural as two monomer respectively after the second stage reaction depolymerization.The calculation result indicates that the best reaction temperature of the dimers depolymerization is 700K .The highest reaction rate of the branched chain de-composition is at 500K while that of the main chain is at 700K.