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基于路径通量分析,在考虑组分间直接和间接多代相关反应的基础上,建立了一种新型化学机理简化方法。以预选组分为基础,通过计算预选组分直接参与,以及第二代、第三代和第四代间接参与的所有生成反应与消耗反应中其它组分相对于预选组分的路径通量之和,以此决定相关组分及其所参与反应的取舍。用该多代路径通量分析简化法对甲烷及正庚烷反应机理进行了简化,计算结果与详细化学机理、直接关系图简化法简化结果、二代路径通量分析简化法简化结果进行了对比,结果证明了该多代路径通量分析简化法具有更高的简化精度。多代路径通量分析简化法为反应流模拟中大型化学机理的精确简化提供了一种新的解决思路。
Based on the path flux analysis, a new simplified chemical mechanism was established based on the direct and indirect multi-generation correlations among the components. Based on the preselected components, the direct participation of the preselected components by calculation, and the path fluxes of all the other components involved in the second and third generation and fourth generation indirectly participating in the consumption reaction with respect to the preselected components And, in doing so, decide on the relevant components and the trade-offs they take part in. The reaction mechanism of methane and n-heptane was simplified by using the simplified method of multi-path flux analysis. The calculated results were compared with the detailed chemical mechanism, simplified results of direct relation diagram simplification method and simplified results of second-generation path flux analysis simplified method The results show that the simplified method of multi-generation path flux analysis has higher simplification accuracy. The simplified method of multi-generation path flux analysis provides a new solution for the accurate simplification of large-scale chemical reactions in reaction flow simulation.