正十二烷高温燃烧机理的构建及模拟  

Mechanism Construction and Simulation for the High-Temperature Combustion of n-Dodecane

作　　者：华晓筱[1] 王静波[1] 王全德[2] 谈宁馨[1] 李象远[1] 

机构地区：[1]四川大学化学工程学院,成都610065 [2]四川大学化学学院,成都610064

出　　处：《物理化学学报》2011年第12期2755-2761,共7页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(91016002)资助项目~~

摘　　要：基于燃料燃烧反应机理的计算机自动生成方法,构建了正十二烷高温燃烧的详细反应机理;分别采用物质产率分析和反应路径流量分析方法对详细机理进行简化,得到包含202个物种、738步反应的半详细机理和53个物种、228步反应的骨架机理;对正十二烷点火延时、高温裂解以及层流火焰速度的模拟结果表明半详细机理和骨架机理具有很高的模拟精度,在工程计算流体力学仿真设计中有很好的应用前景.最后分析了正十二烷高温燃烧的反应路径,并对点火延时做了敏感度分析,考查了机理中的关键反应.Using automatic generation software for hydrocarbon oxidation mechanisms, a detailed mechanism for the high-temperature combustion of n-dodecane was developed. A semi-detailed mechanism consisting of 202 species and 738 reactions was obtained by rate-of-production analysis while a skeletal mechanism including 53 species and 228 reactions was obtained using path flux analysis. Both the semi-detailed mechanism and the skeletal mechanism were validated by comparing simulation results including the ignition delay time, high-temperature pyrolysis, and the laminar flame speed with experiments. The current mechanism generation method and the generated semi-detailed and skeletal mechanisms for n-dodecane should be useful in computational fluid dynamics simulations. Finally, the major reaction pathways of n-dodecane oxidation and the important reactions in the ignition process were investigated by reaction path analysis and sensitivity analysis, respectively.

关 键 词：正十二烷 燃烧机理 机理简化 化学动力学模拟 

分 类 号：O643.32[理学—物理化学]