燃烧反应机理构建的双参数速率常数方法  

Combustion Reaction Mechanism Construction by Two-parameter Rate Constant Method

作　　者：李象远[1] 姚晓霞 申屠江涛 孙晓慧 李娟琴[1] 刘明夏 许诗敏 LI Xiangyuan;YAO Xiaoxia;SHENTU Jiangtao;SUN Xiaohui;LI Juanqin;LIU Mingxia;XU Shimin(Engineering Research Center of Combustion and Cooling for Aerospace Power,Ministry of Education,College of Chemical Engineering,Sichuan University,Chengdu 610065,China)

机构地区：[1]四川大学化学工程学院空天动力燃烧与冷却教育部工程研究中心

出　　处：《高等学校化学学报》2020年第3期512-520,共9页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:91741201)资助~~

摘　　要：采用Arrhenius方程的双参数形式描述反应的速率常数对温度的依赖关系,解决了三参数(A,n,E)过拟合造成的复杂燃烧机理参数缺乏通用性等问题.在不改变物种数和基元反应数条件下,将UCSD核心机理进行双参数处理,并应用于小分子体系的动力学模拟,得到的模拟结果与三参数机理基本相符.双参数机理恢复了Arrhenius活化能的物理意义,可实现机理的参数比较和迁移,缩小了机理整体优化的变量空间,为燃烧机理参数的统一奠定了基础.The Arrhenius equation with two parameters,activation energy(E)and pre-exponential factor(A),was proposed to describe the temperature dependence of reaction rate constant in developing combustion mechanisms.As a test,the UCSD core mechanism has been re-parameterized using the two-parameter Arrhenius equation and applied to the kinetic simulation of some small molecule systems,without changing the numbers of species and elemental reactions.The results showed that although the overall mechanism optimization is not performed,the results are basically comparable with the three-parameter mechanism.The advantage of the two-parameterization is the physics of the activation energy in Arrhenius equation,and in this way one can carry out the comparison and migration of the rate constants between different mechanisms.Furthermore,the number of the variable in the global optimization of mechanism aimed at such as ignition delay time of a fuel,can be reduced considerably.

关 键 词：燃烧反应机理 速率常数 双参数 数值模拟 

分 类 号：O641[理学—物理化学] O643[理学—化学]