正丁烷气相着火的骨架反应机理模型

Skeletal reaction mechanism for n-butane auto-ignition

为了研究正丁烷催化着火过程中气相反应与表面反应的相互作用，需要建立一个能够与表面催化反应机理耦合且规模较小的正丁烷着火动力学机理模型。通过反应途径分析和灵敏度分析相结合的方法，构建了包含80个组分和378个基元反应的气相动力学机理。通过与详细机理进行对比，该简化机理在压力1 MPa、计量比1、初始温度700 K条件下燃料和氧气的消耗速率、温度以及主要产物（H2O和CO2）的分布等保持一致。同时，在较宽的压力（0.1、1、2、3 MPa）、计量比（0.5、1、2）和温度（650～1450 K）范围内与详细机理计算的着火延迟时间具有很好的一致性，体现了简化机理的准确性。

A reduced chemical kinetic mechanism for oxidation ofn-butane was built through reaction rate analysis. The mechanism consisted of 80 species and 378 reactions and emphasized ignition progress. The reduced mechanism was used to simulate the consumption of fuel and oxygen, distribution of temperature and main products at pressure of 1 MPa, stoichiometric ratio of 1, temperature of 700 K and showed good agreement on ignition delay times with the detailed one in a wide range of pressure （0.1, 1, 2, 3 MPa）, stoichiometric ratio （0.5, 1, 2） and temperature （650-1450 K）, which reflected the accuracy of the reduced mechanism.