[1]刘道建,章 严,王 浒,等.基于熵产通量路径的复杂化学反应动力学分析方法[J].内燃机学报,2021,(06):498-505.
　Liu Daojian,Zhang Yan,Wang Hu,et al.An Entropy Generation-Based Flux Pathway Analysis Method to Understand Complex Chemical Kinetics[J].,2021,(06):498-505.
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基于熵产通量路径的复杂化学反应动力学分析方法
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《内燃机学报》[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2021年06
页码:
498-505
栏目:
出版日期:
2021-11-25

文章信息/Info

Title:
An Entropy Generation-Based Flux Pathway Analysis Method to Understand Complex Chemical Kinetics
作者:
刘道建; 章 严; 王 浒; 尧命发
天津大学 内燃机燃烧学国家重点实验室，天津300072
Author(s):
Liu Daojian;  Zhang Yan;  Wang Hu;  Yao Mingfa
State Key Laboratory of Engines, Tianjin University, Tianjin 300072, China
关键词:
化学反应动力学; 熵产分析; 反应路径; 机理简化
Keywords:
chemical kinetics;  entropy generation analysis; reaction pathways;  mechanism reduce
分类号:
TK402
文献标志码:
A
摘要:
基于详细化学动力学模型的数值模拟有助于揭示燃烧过程的物理化学机制，但庞大的机理规模会给模拟带来巨大挑战.为此，笔者提出了基于熵产通量的复杂化学反应动力学分析及简化方法.该方法通过计算反应路径对系统熵产的贡献，从而识别出不同燃烧模式和工况下燃烧过程中的全局反应路径.采用该方法对二甲醚(DME)自燃和预混火焰传播过程进行分析，发现反应体系在不同初始条件下具有相似的反应特性，但不同反应阶段，燃料通过不同反应路径转化为产物.通过对DME 详细机理进行简化，发现简化机理滞燃期最大相对误差随枢纽组分阈值α0。增大而增大，但随路径权重阈值δ0。和边线基元反应贡献阈值β0。分别增大和减小到一定值后保持不变.最后，将包含103种组分和312个反应的简化机理与详细机理进行滞燃期、层流火焰速度和预混火焰物种浓度的验证，结果吻合很好.
Abstract:
Abstract：The numerical simulation based on detailed chemical kinetic model can reveal the physical and chemical details of combustion process，but great challenges exist due to the great mechanism scale. An entropy generation-based flux pathway analysis method was proposed to analyze and reduce the complex chemical kinetics. This method can identify the global reaction pathways of different combustion regimes under different initial conditions by calculating the contributions of pathways to system entropy generation. By analyzing the auto-ignition and premixed flame propagation processes of dimethyl ether(DME)，it was found that the system has similar reaction characteristics under different initial conditions，but has different conversion pathways of fuel into products during different reaction stages. Finally，the proposed method was used to reduce the detailed mechanism of DME. The results show that the maximum relative error of ignition delay time of the reduced mechanism increases with the increase of α0，but remains unchanged when increasing δ0 and decreasing β0 to a certain value，respectively. The obtained reduced mechanism contains 103 components and 312 reactions and was verified against detailed mechanism with ignition delay time，laminar flame velocity and premixed flame species concentration. The results agree well.

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更新日期/Last Update: 2021-11-25