碳氢燃料热裂解机理及化学动力学模拟  

Pyrolysis Mechanism of Hydrocarbon Fuels and Kinetic Modeling

作　　者：李军[1] 邵菊香[1] 刘存喜[1] 饶含兵[2] 李泽荣[2] 李象远[1] 

机构地区：[1]四川大学化工学院,成都610065 [2]四川大学化学学院,成都610065

出　　处：《化学学报》2010年第3期239-245,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(No20533070)资助项目

摘　　要：发动机设计中,燃烧室的热管理问题日益突出.其根源必然涉及到碳氢燃料的化学机理模型.讨论了大分子烃类燃料热裂解反应的反应类型,分析了各反应类型的详细动力学以及对热裂解反应的灵敏度、重要性.根据热裂解反应类型有限和基于物质的一维表示,开发了大分子烃类反应机理的自动生成程序ReaxGen.建立了相应的热、动力学数据库,探讨了如何建立碳氢燃料的详细热裂解化学动力学模型.最后我们建立了正庚烷热裂解反应的详细机理,并用该机理模型模拟预测了产物分布和转化率,理论上计算了热沉值.所得结果与文献结果进行对比讨论.At first,relevant discussions on pyrolysis reaction rules of hydrocarbon fuels,including the sensitivity analysis of the specific reaction rule and the relative importance between these reaction rules,were presented.According to the 1-D representation rule of a chemical and the limited number of pyrolysis reaction rules,a program ReaxGen was developed for automatic generation of the detailed mechanisms for large hydrocarbons.Then,relevant thermochemical and kinetic databases were constructed.In addition,how to construct a detailed pyrolysis modeling of hydrocarbon fuels was discussed.Finally,the detailed pyrolysis kinetic model of n-heptane was constructed.The newly constructed mechanisms were modeled to obtain the product distribution and the conversion of the initial reactants,as well as the heat sink.The comparative discussions of the modeling results with those in literature have been made.

关 键 词：热裂解 详细机理 化学热沉 吸热碳氢燃料 

分 类 号：O643.1[理学—物理化学]