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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(20g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。
Based on the self-developed ReaxGen program, a self-developed high carbon hydrocarbon combustion mechanism developed by our research group, a detailed mechanism of low-temperature combustion of n-heptane (642 species and 2220 steps) was constructed. This detailed mechanism was simplified by using material yield analysis and reaction path flow analysis, respectively, resulting in a semi-detailed mechanism (510 species, 1472 steps) and skeletal mechanics (20 g species, 770 steps). The simulation results of the ignition delay, the laminar flame velocity and the concentration curves of main species of n-heptane show that the simulation accuracy of these mechanisms is high. It has good application prospect in the engineering fluid dynamics simulation design. The ignition delay sensitivity of n-heptane was analyzed and the key reactions in the mechanism were examined.