Polyethylene deflagration characterization and kinetic mechanism analysis

• Published in: Energy (Oxford) Vol. 303; p. 131990
• Main Authors: Yu, Xiaozhen, Chen, Jihe, Meng, Xiangbao, Zhu, Yujian, Li, Yadi, Qin, Zhao, Wu, Yang, Yan, Ke, Song, Shizemin
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.09.2024
• Subjects: Combustion; Flame propagation; Molecular dynamics; Polyethylene; Reaction product; Molecular dynamics; Polyethylene; Combustion; Flame propagation; Reaction product
• ISSN: 0360-5442
• DOI: 10.1016/j.energy.2024.131990

In this paper, the combustion process of polyethylene (C100H202) was simulated by experiment and Reaction Force Field molecular dynamics (ReaxFF MD) simulation, and the influence of density and temperature on the deflation of C100H202 was investigated. The flame propagation characteristics of C100H202 with different concentrations were studied by the Hartmann experiment system, and the pyrolysis characteristics of C100H202 under N2 and O2 atmospheres were studied by the TG test. The pyrolysis activation energy of C100H202 in N2 and O2 atmospheres is 72.160 kJ/mol and 92.356 kJ/mol, respectively, which is consistent with the reaction activation energy of 97.110 kJ/mol calculated by simulation. In addition, it is found through simulation that the increase in system density will increase the generation and consumption of intermediate products such as C2H4, which explains the phenomenon of more intense detonation when the concentration of C100H202 increases from 0.0002 g/cm3 to 0.0005 g/cm3 in dust ignition experiment from the molecular level. The results show that physical methods such as cooling down and releasing inert gas and chemical methods that consume functional groups have significant effects on the inhibition of hydrocarbon deflagrations from a microscopic point of view, and provide theoretical support for the study of the inhibition of hydrocarbon deflagrations. •Propagation characteristics of C100H202 deflagration flame.•The activation energy obtained by ReaxFF MD agreed with the experimental results.•Mode of formation and consumption of intermediates increases with density.•Describe the effect of dust concentration on flame intensity at the molecular level.•Provides theoretical support for studying hydrocarbon deflagrating inhibitors.