2,5-二甲基四氢呋喃的燃烧反应动力学机理研究

李德华; 陈日新; 程晨; 王锡斌

doi:10.7652/xjtuxb202101021

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2,5-二甲基四氢呋喃的燃烧反应动力学机理研究

更新时间：2025-07-09

- 2,5-二甲基四氢呋喃的燃烧反应动力学机理研究
- Study on the Combustion Reaction Kinetic Mechanism of 2,5-Dimethyl-Tetrahydrofuran
- 西安交通大学学报 2021年55卷第1期页码：170-176
- 作者机构：
  
  西安交通大学能源与动力工程学院,西安,710049
- 作者简介：
- 基金信息：
  
  : 2020-07-04。作者简介: 李德华(1996—),男,硕士生;王锡斌(通信作者),男,副教授。基金项目: 国家自然科学基金资助项目(61235003)
- DOI：10.7652/xjtuxb202101021
  中图分类号： TK42
- 网络首发：2021-01-10，
  
  纸质出版：2021
- 稿件说明：
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李德华, 陈日新, 程晨, 等. 2,5-二甲基四氢呋喃的燃烧反应动力学机理研究[J]. 西安交通大学学报, 2021,55(1):170-176.

Study on the Combustion Reaction Kinetic Mechanism of 2,5-Dimethyl-Tetrahydrofuran[J]. 2021, 55(1): 170-176.
李德华, 陈日新, 程晨, 等. 2,5-二甲基四氢呋喃的燃烧反应动力学机理研究[J]. 西安交通大学学报, 2021,55(1):170-176. DOI： 10.7652/xjtuxb202101021.

Study on the Combustion Reaction Kinetic Mechanism of 2,5-Dimethyl-Tetrahydrofuran[J]. 2021, 55(1): 170-176. DOI： 10.7652/xjtuxb202101021.

摘要

为了对2

5-二甲基四氢呋喃(DMTHF)燃烧的反应路径与反应敏感性进行研究

结合高精度电子结构计算理论和基元反应统计速率理论

建立了DMTHF反应的反应物、产物及中间产物的热力学和化学动力学数据库

在此基础上得到了四氢呋喃族燃料通用的高温氧化机理。该机理获得了不同温度、压力、当量比下的DMTHF层流火焰实验结果的验证。研究表明:DMTHF的氢提取反应中

2号位的氢提取占据了主导地位; 裂解反应中DMTHF-MJ的氧化路径里

生成P1的反应占据主导地位。对DMTHF的路径分析表明:由于DMTHF分子环上有更多的甲基

因此反应类型会更为复杂; DMTHF燃烧反应中C

及自由基AC

之间不断消耗H和OH的反应系统对DMTHF的反应强度产生了很大的负面影响。

Abstract

To study the reaction path and reaction sensitivity of 2

5-dimethyl-tetrahydrofuran(DMTHF)combustion

the thermodynamic and reaction kinetic properties of reactants

products and transition products of DMTHF oxidation are calculated by combining the high-precision electronic structure theory and the elementary reaction statistical mechanics. On this basis

the general high-temperature oxidation mechanism of tetrahydrofuran family fuels is established and verified by the results of the DMTHF laminar flame experiments at different temperatures

pressures

and equivalence ratios. It is shown that in the H-abstraction reactions of DMTHF

the H-abstraction reaction dominates at position 2; the reaction to generate P1 dominates in the oxid

ation reaction path of DMTHF-MJ in pyrolysis reactions. The path analysis of DMTHF shows that more methyl groups on the ring structure for DMTHF may result in much more complicated reactions; large amount of consumption of H and OH radicals in the conversion reactions between C

and AC

radicals has a strong impact on the DMTHF oxidation reactions.

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Keywords

references

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