基于课题组自主研发的高碳烃燃烧机理自动生成程序ReaxGen,构建了正庚烷低温燃烧详细机理(642个物种,2220步反应).分别采用物质产率分析和反应路径流量分析方法简化该详细机理,得到半详细机理(510个物种,1472步反应)和骨架机理(209个物种,770步反应).对正庚烷的点火延时,层流火焰速度以及主要物种浓度曲线的模拟结果表明这些机理的模拟精度较高.在工程计算流体力学仿真设计中具有良好的应用前景.分析了正庚烷点火延时敏感度,考查了机理中关键反应.
Using automatic generation software for hydrocarbon fuels combustion mechanism,a detailed mechanism for the combustion of n-heptane was developed,which contains 642 species and 2220 reactions.A semi-detailed mechanism consisting of 510 species and 1472 reactions and a skeletal mechanism including 209 species and 770 reactions were obtained using rate-of-production analysis and path flux analysis (PFA),respectively.The proposed mechanisms were validated by the ignition delay time,laminar flame speed and concentration profiles of important species.Numerically predicted results of n-heptane mechanism are in good agreement with available experimental data.The current mechanisms should be useful in computational fluid dynamics simulations.Finally,the sensitivity analysis for ignition delay times was carried out.
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