正癸烷燃烧详细反应机理的构建及简化

Development and Reduction of N-Decane Detailed Combustion Reaction Mechanism

利用燃烧详细反应机理自动生成程序ReaxGen得到了正癸烷的388组分2226反应方程的详细燃烧机理,对此机理在不同压力和温度下的点火延迟时间进行了动力学分析,并与试验得到的点火延迟数据进行了对比,最后采用直接关系图法DRG得到了不同规模的骨架机理。计算发现:在温度大于1000K的情况下,给出的机理能比较好地模拟正癸烷的点火过程,预测到的点火延迟数据与试验符合较好,证明了反应机理自动生成程序在链烷烃部分是可信的;通过DRG分析得到的包含62组分422方程的骨架机理,其计算结果与详细机理吻合很好,而组分和反应方程分别减少了约84%和81%。此机理的计算时间有大幅的缩短,可用于进一步的CFD应用和机理简化。

The n-decane combustion mechanism containing 388 species and 2226 reactions was developed based on the combustion mechanism automating generation program ReaxGen.The ignition delay time obtained under different pressure and temperature was compared with the experimental value.Finally,different skeletal mechanisms were generated through Direct Relation Graph（DRG）.It demonstrated that the detailed combustion mechanism of n-decane can well simulate the ignition process,and the ignition delay data agreed well with experimental results if temperature exceeded 1000K.It proved that the Reaxgen-Combustion program was credible for alkane Hydrocarbon.The 62-species 422-reactions skeletal mechanism generated by DRG gave good results with detailed mechanism,and the species and reaction number was decreased by 84% and 81%,respectively.The calculational time was reduced vastly,and the skeletal mechanism can be used for further CFD application and reduction.