基于HyChem方法的正丙基环己烷反应动力学模型

Reaction kinetic model of n-propylcyclohexane based on HyChem method

采用Hybrid Chemistry(HyChem)建模方法对正丙基环己烷开展模型研究,以七步集总反应对大分子燃料热解形成小分子产物这一过程进行建模,小分子产物氧化过程则以小分子详细机理USC MechⅡ进行描述。将两个子机理结合构建了正丙基环己烷的HyChem反应动力学模型(包括112个组分和791个基元反应),并通过流动管热解、点火延迟时间以及层流火焰速度的实验数据进行了模型验证。验证结果表明,正丙基环己烷HyChem反应动力学模型可以很好的预测正丙基环己烷热解过程中主要组分分布情况,在宏观燃烧参数的预测方面也有很好的表现,对点火延迟时间的计算相对误差为29.7%,对火焰传播速度的计算相对误差为11.1%。

The kinetic model of n-propylcyclohexane was studied by using the Hybrid Chemistry(HyChem)modeling method.The pyrolysis of the large fuel molecule to form small products was modeled by the seven-step lumped reaction,while the oxidation of the small products was described by the detailed reaction model USC MechⅡ.The HyChem kinetic model of n-propylcyclohexane consisting of 112 species and 791 elementary reactions was constructed by coupling the two sub-mechanisms,and the experimental data of the flow reactor pyrolysis,ignition delay time and laminar flame speed were used to conduct the model validation.The results showed that this reaction mechanism can accurately predict the product distribution during the pyrolysis of n-propylcyclohexane,and it also had good performance in the prediction of the global combustion parameters,the calculation relative error of ignition delay time was 29.7%,and the calculation relative error of laminar flame speed was 11.1%.