基于多组分小分子烃的燃烧反应简化模型及仿真

doi:10.16265/j.cnki.issn1003-3033.2026.09.0335

中国安全科学学报 ›› 2026, Vol. 36 ›› Issue (9): 167-177.doi: 10.16265/j.cnki.issn1003-3033.2026.09.0335

基于多组分小分子烃的燃烧反应简化模型及仿真

陈健¹(), 钱雯静¹, 沈淑怡¹, 陈思凝¹^,², 周侠¹, 郭耸¹^,^**()

¹ 南京理工大学安全科学与工程学院(应急管理学院), 江苏南京 210094
² 中国安全生产科学研究院危险化学品生产安全研究所, 北京 100012

收稿日期:2026-04-28 修回日期:2026-07-10 出版日期:2026-10-20
通信作者:
^** 郭耸(1982—),男,辽宁沈阳人,博士,教授,主要从事危险化学品燃烧特性、工业火灾防治及安全应急技术研究。E-mail:guosong@njust.edu.cn。
作者简介:
陈健 (1998—),男,安徽六安人,博士研究生,主要研究方向为危险化学品事故后果评估。E-mail:chenj074918@163.com。
陈思凝教授级高级工程师；
周侠副教授
基金资助:
国家自然科学基金资助(51974166); 江苏省研究生科研与实践创新计划项目(26CXJH1211)

A simplified model of combustion reaction and simulation based on multi-component small-molecule hydrocarbon

Chen Jian¹(), Qian Wenjing¹, Shen Shuyi¹, Chen Sining¹^,², Zhou Xia¹, Guo Song¹^,^**()

¹ School of Safety Science and Engineering (School of Emergency Management), Nanjing University of Science and Technology, Nanjing Jiangsu 210094, China
² Institute of Hazardous Chemical Safety Technology, China Academy of Safety Science and Technology, Beijing 100012, China

Received:2026-04-28 Revised:2026-07-10 Published:2026-10-20

摘要/Abstract

摘要：

为快速准确评估易燃易爆化学品燃烧火灾事故后果,首先,利用全自动热裂解仪(Py)与气相色谱-质谱(GCMS)联用装置,通过快速升温热裂解试验重现易燃易爆化学品的燃烧反应过程;然后,获取其小分子中间产物及其比例系数,构建简化模型;最后,耦合至Fluent模拟软件中,仿真分析正庚烷等石油基液态烃类燃料的燃爆过程。研究结果表明:正庚烷热裂解产物受裂解时长、升温速率影响显著,受裂解温度影响较小。其中,600 ℃为正庚烷稳定燃烧的临界点,该温度及以上时裂解产物组分含量基本保持恒定,在升温速率1 000 ℃/s、裂解时长8 s时,裂解最充分,产物以C₃、C₄、C₅烷烃与烯烃为主,是构建正庚烷燃烧反应简化模型的核心组分;通过仿真对比基于正标准燃料(PRF)燃烧反应机制发现,烯烃类简化模型的火焰形状、CO/CO₂等特征气体分布云图相似度最高,混合类简化模型的火焰几何参数匹配度最优,但烷烃类简化模型在火焰分布及特征气体输运扩散方面存在显著偏差。

关键词: 多组分小分子烃, 燃烧反应, 简化模型, 热裂解, 离子峰, 石油基液态烃类燃料

Abstract:

To rapidly and accurately assess the consequences of flammable and explosive chemical fire accidents. The Pyrolyzer-Gas Chromatography-Mass Spectrometry (Py-GCMS) combined device was utilized, and the combustion reaction process of flammable and explosive chemicals was reproduced through rapid heating pyrolysis experiments. The small molecule intermediate products and their proportion coefficients were obtained, and a simplified model was constructed. Further coupling was achieved with Fluent, and the calculation of the combustion and explosion process of petroleum-based liquid hydrocarbon fuels such as n-heptane was realized. The research results show that the pyrdysis products of n-heptane are significantly affected by the pyrdysis duration and the heating rate, but less by the pyrdysis temperature. Among them, the critical point for the stable combustion of n-heptane is 600 ℃. When the temperature is above this point, the content of the pyrdysis product components will remain constant. At a heating rate of 1 000 K/s and a pyrdysis duration of 8 s, the pyrdysis is the most complete. The main products are C₃, C₄, and C₅ alkanes and alkenes, which are the core components for constructing its alternative model. Compared with the Primary Reference Fuel (PRF) combustion reaction mechanism, it was found that the similarity of flame shape and characteristic gas distributions such as CO/CO₂ in the alkene substitution model was the highest. The flame geometric parameters such as flame height and flame width of the mixed substitution model had the best matching degree. However, the alkane substitution model showed significant deviations in flame distribution and the transport and diffusion of characteristic gases.

Key words: multicomponent small-molecule hydrocarbon, combustion reaction, simplified model, pyrolysis, ion peak, petroleum-based liquid hydrocarbon fuels

中图分类号:

X937

陈健, 钱雯静, 沈淑怡, 陈思凝, 周侠, 郭耸. 基于多组分小分子烃的燃烧反应简化模型及仿真[J]. 中国安全科学学报, 2026, 36(9): 167-177.

Chen Jian, Qian Wenjing, Shen Shuyi, Chen Sining, Zhou Xia, Guo Song. A simplified model of combustion reaction and simulation based on multi-component small-molecule hydrocarbon[J]. China Safety Science Journal, 2026, 36(9): 167-177.

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工况编号	T/K	K/(K/s)	t/s
1	1 273.15	1 000	1
2			2
3			4
4			8
5			16
6	1 073.15		8
7	873.15
8	673.15
9	473.15
10	1 273.15	200
11		500
12		2 000
13		8 000

t/s	C₃	C₄	C₅	C₆	C₇
1	42.39	23.76	27.16	1.46	5.07
2	41.09	24.35	27.27	1.43	5.66
4	30.28	26.64	20.35	14.36	7.53
8	46.56	24.97	23.02	0.82	4.44
16	43.02	23.74	26.70	1.57	4.84

T/K	C₃	C₄	C₅	C₆	C₇
473.15	48.56	24.56	21.43	0.77	3.51
673.15	41.42	25.31	26.44	0.96	5.71
873.15	46.14	24.97	23.26	0.84	4.62
1 073.15	46.52	25.10	22.84	0.83	4.54
1 273.15	46.56	24.97	23.02	0.82	4.44

K/(K/s)	C₃	C₄	C₅	C₆	C₇
200	51.15	21.73	17.60	2.29	4.28
500	53.06	21.25	17.75	2.17	3.36
1 000	46.56	24.97	23.02	0.82	4.44
2 000	49.49	22.82	20.11	1.05	3.20
8 000	55.22	20.54	17.23	1.09	3.09

工况	C₃H₆	C₃H₈	C₄H₈	C₄H₁₀	C₅H₁₀	C₅H₁₂	C₇H₁₆
烷烃类	0	49.95	0	25.89	0	24.16	0
烯烃类	49.95	0	25.89	0	24.16	0	0
混合类	24.98	24.97	12.94	12.95	12.08	12.08	0
对照组	0	0	0	0	0	0	100

基于多组分小分子烃的燃烧反应简化模型及仿真

A simplified model of combustion reaction and simulation based on multi-component small-molecule hydrocarbon

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指标结果	烷烃类	烯烃类	混合类	对照组
总焰高度	47.55	43.1	33.34	34.23
总焰宽度	7.6	2.91	1.66	1.92
净焰高度	14.265	12.93	10.002	10.269
净焰宽度	2.28	0.873	0.498	0.576

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