正戊烷热裂解自由基反应模型的研究

Radical Reaction Model for n-Pentane Pyrolysis

在自由基反应机理的基础上,构建了正戊烷热裂解自由基反应网络,根据量子化学计算结果和文献数据,建立了正戊烷热裂解自由基反应模型,该模型包括14个分子和17个自由基共计199个自由基反应。采用NM-Ⅱ型蒸汽热裂解模拟实验装置对正戊烷进行不同温度条件下的热裂解实验,以验证模型模拟结果的精度。实验结果表明,在炉管出口温度低于750℃时,正戊烷热裂解产物收率的模拟结果与实验结果基本吻合;在炉管出口温度高于750℃时,模拟结果与实验结果存在偏差;建立的正戊烷热裂解自由基反应模型能够较好地模拟低温工况下裂解产物的收率情况。

Based on radical reaction mechanism, a model for n-pentane steam pyrolysis was established, which included 14 molecules, 17 free radicals and 199 free radical reactions in total, according to the result of quantum chemistry calculation and data from literatures. The experiments of the n-pentane steam pyrolysis were carried out in a NM-II type cracking simulation device under different conditions to validate the precision of the simulation results. The results indicated that the radical reaction model could simulate the n-pentane pyrolysis process at low temperature（below 750 ℃）, and there was some difference between the results from the experiments and from the simulation at higher temperature（above 750 ℃）.