Experimental and Kinetic Simulation Study of the High-Temperature Pyrolysis of 1,2,4-Trimethylbenzene, 1,3,5-Trimethylbenzene and n-Propylbenzene

Yujia Feng, Jing Li, Gengqi Liu, Da Yao, Jinhua Li, Quan- De Wang, Zhaowen Wang and Jinhu Liang ()
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Yujia Feng: School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
Jing Li: Northwest Industries Group Co., Ltd., Xi’an 710043, China
Gengqi Liu: School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
Da Yao: School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
Jinhua Li: School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
Quan- De Wang: Jiangsu Key Laboratory of Coal-Based Greenhouse Gas Control and Utilization, Carbon Neutrality Institute, School of Chemical Engineering, China University of Mining and Technology, Xuzhou 221008, China
Zhaowen Wang: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Jinhu Liang: School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China

Energies, 2025, vol. 18, issue 10, 1-21

Abstract: This paper reports a comparative study on the high temperature pyrolysis characteristics of three C 9 H 12 isomers, including n-propylbenzene (PBZ), 1,3,5-trimethylbenzene (T135MBZ), and 1,2,4-trimethylbenzene (T124MBZ), via single-pulse shock tube (SPST) experiments and kinetic simulations. The SPST experiments were conducted in the temperature range of 1100–1700 K, at pressures of 10 bar and 15 bar, with a fixed fuel concentration of 200 ppm. The reaction time was approximately 1.8 ms for all of the experiments. The distributions of the pyrolysis products were quantitatively analyzed as functions of pressure and temperature. A detailed kinetic mechanism was used to simulate the experimental results, and it is demonstrated that the mechanism can capture the pyrolysis characteristics reasonably well. Both experimental and simulation results reveal that PBZ exhibits higher fuel reactivity than T124MBZ and T135MBZ under the studied conditions. Pyrolysis of all three C 9 H 12 isomers generates key soot precursors, including acetylene and benzene. Sensitivity and rate-of-production (ROP) analyses indicate similar primary pyrolysis pathways. The benzyl radical is first formed through the dehydrogenation reaction and then it undergoes a series of decomposition reactions leading to the detected small hydrocarbon species. This study not only provides an in-depth understanding of the high temperature pyrolysis characteristics of the three C 9 H 12 isomers, but also provides essential validation data for the development and optimization of chemical kinetic mechanisms for alkyl aromatic hydrocarbons.

Keywords: C 9 H 12 aromatic hydrocarbons; single-pulse shock tube; pyrolysis; kinetic modeling (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
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