一种多代路径通量分析化学机理简化方法

Chemical Reaction Mechanism Reduction Method Using Paths Flux Analysis of Multi Generations

关键词:  路径通量分析法  多代  机理简化

Key words:  Path flux analysis  Multi generations  Mechanism reduction

摘要:

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。

Abstract:

Based on paths flux analysis, considering the direct and indirect relationship of different species in reactions, a new chemical mechanism reduction method has been developed. According to the sum of production and consumption fluxes of other species to the preselected in one generation, two generations and multi generations reactions, all the species and related reactions are decided to be kept or trimmed. The detailed mechanisms of methane and n-heptane are reduced by using paths flux analysis of multi generations method and the reduced mechanisms are compared with the detailed chemical mechanisms, the reduced mechanisms using directed relation graphs method and paths flux analysis of two generations. The comparison results prove that the reduction method based on paths flux analysis of multi generations is more accurate. It provides a new method for reducing large chemical mechanisms in reaction flow simulation.