正戊烷热裂解自由基反应网络自生成模型的研究

Self-Generated Model for Reaction Network of Pyrolysis of n-Pentane

基于图论的算法实现了以正戊烷为原料,自动构建热裂解反应网络的模型程序,为复杂原料的裂解反应自由基模型中反应网络的构建提供了可行的解决方案。采用此模型构建的反应网络对正戊烷热裂解反应进行模拟,在氢气、甲烷、乙烯和丙烯等主要产物的收率方面,相比手工构建的正戊烷热裂解自由基反应网络,自动构建反应网络模型的模拟结果与裂解实验结果更为接近,具有明显的优势;在此基础上对反应初始条件进行优化,通过优化起始反应物种,进一步提高了产物收率的预测准确性。

Based on the algorithm of the graph theory,a self-generated model for the reaction network of the pyrolysis of n-pentane was established,which offered a practicable solution for building radical reaction network of the pyrolysis of complicated feedstock. The reaction network established by means of this model was used to simulate the product yields in the pyrolysis of n-pentane under the experimental conditions. Compared to the results simulated by artifi cially established radical reaction network models,the self-generated model has obvious advantages and its results are accurate with experimental results of n-pentane pyrolysis in the yields of major products,namely hydrogen,methane,ethylene and propylene. And the predicted accuracy of the major product yields was improved through the optimization of pyrolysis feedstock.