乙烯氧化动力学机理简化

刘爱科; 李树豪; 王 繁; 李象远

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乙烯氧化动力学机理简化
刘爱科¹,李树豪²,王繁³,李象远¹
(1. 四川大学化学工程学院，四川成都 610065;2. 四川大学空天科学与工程学院，四川成都 610065;3. 四川大学化学学院，四川成都 610065)

摘要:

为获得可用于工程模拟的高精度乙烯简化机理，采用反应路径分析方法及近似轨迹优化算法(ATOA)对乙烯氧化机理进行了框架简化。简化结果表明，ATOA在给定的自点火误差条件下能获得更精简的框架机理。以包含70个物种、463个基元反应的乙烯氧化详细机理为基础，获得了包含32个物种、194个基元反应的框架机理。该机理与已报道的直接关系图法获得的框架机理对比验证表明，获得的框架机理更忠实于详细机理。该简化模型组分数量少、精度高。

关键词: 机理简化乙烯氧化机理近似轨迹优化算法

DOI：

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基金项目:国家自然科学基金(20973118；91016002)。

Reduction of Ethylene Combustion Kinetic Mechanism

LIU Ai-ke¹,LI Shu-haO²,WANG Fan³,LI Xiang-yuan¹

(1. College of Chemical Engineering，Sichuan University，Chengdu 610065，China;2. School of Aeronautics & Astronautics，Chengdu 610065，China;3. College of Chemistry，Sichuan University，Chengdu 610065，China)

Abstract:

Path flux analysis method and approximate trajectory optimization algorithm(ATOA)were applied to obtain skeletal mechanism of ethylene combustion. The results show that under the given auto-ignition error，ATOA can obtain skeletal mechanism with smaller size. Based on a detailed mechanism consisting of 70 species and 463 elementary reactions，a skeletal mechanism with 32 species and 194 elementary reactions was generated. This skeletal mechanism was validated，and the result was then compared with a previous mechanism based on direct relation graph method. The results show that the reduced model generated by this work has high fidelity and small size.

Key words: Mechanism reduction Ethylene oxidation mechanism Approximate trajectory optimization algorithm