基于ReaxFF的产气材料热解及动力学分析

doi:10.19595/j.cnki.1000-6753.tces.240616

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Abstract In recent years, the rapid development of renewable energy has posed a significant challenge to the breaking capacity of DC circuit breakers in power systems. Gas-blowing arc extinguishing technology based on gassing materials can greatly enhance the breaking capacity of DC circuit breakers. However, the macroscopic and microscopic pyrolysis mechanisms of gassing materials are unclear.
Firstly, the micro-pyrolysis mechanism of typical gassing material polyamide 66 (PA66) at different pyrolysis temperatures and rates was analyzed based on the reactive force field (ReaxFF). The decomposition process of PA66 and the types and quantities of small molecule gases produced were discussed. It was found that the initial bond breaking of PA66 occurred in the C—C bond adjacent to the amide group. H₂ and H₂O were the main pyrolysis gases of PA66, and their production process was analyzed. The reaction rate of carbon-free small molecule gas at high temperatures accelerates, and the amount increases. The product amount with carbon atoms below four increases rapidly and decreases slightly after reaching a peak. The main reasons are the Diels-Alder reaction, C3/C4 reaction, and cyclization reaction in the unsaturated hydrocarbons in the product, which leads to the decrease of hydrocarbon molecules. The temperature increase aggravates the disintegration of the PA66 molecular chain and the formation of small molecular gas. The heating rate of the system affects the distribution of heat in the reaction system, thus affecting the formation of the product. The slower the heating rate of the system, the more conducive to the uniform distribution of heat in the reaction system. Additionally, the amount of carbon deposition during pyrolysis at 2 600 K was analyzed. Light tar was dominant, followed by heavy tar, with the least amount of coke.
Subsequently, pyrolysis experiments at four different heating rates were carried out. Based on the Flynn-Wall-Ozawa isoconversional model, the average activation energy of PA66 was 194.85 kJ/mol, which was very close to the activation energy of 195.015 kJ/mol obtained by molecular dynamics simulation. Additionally, the pyrolysis gas distribution of PA66 was analyzed by pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS) experiments, which verified the accuracy and reliability of the pyrolysis kinetics calculation method. PA66 is suitable for the first-order reaction kinetic model, and the simulation data have high accuracy and reliability for the thermal decomposition reaction path and gas type of PA66 at the microscale.
Finally, simulation calculations and arcing experiments of three gas-producing materials, PA6, PA46, and PA66, were carried out. The gas generation rate and quantity changes during pyrolysis were observed, and the transient pressure changes during the arc-breaking experiment were analyzed. The order of transient pressure generated during the arcing process is PA6>PA46>PA66, consistent with the trend of the number of product gas molecules obtained by simulation calculation. The ReaxFF simulation results are confirmed and supplemented with the arc-breaking experiment, further verifying the reliability and accuracy of the research.
This paper offers a theoretical framework for understanding the macroscopic pyrolysis behavior and the microscopic pyrolysis mechanism of gassing materials. It contributes to a deep comprehension of material behavior under high-temperature and arc conditions, laying a methodological foundation for evaluating the performance of gassing materials in DC circuit breakers.

Key words： PA66 thermal decomposition kinetics activation energy gassing materials reactive force field (ReaxFF)

Received: 22 April 2024

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TM614

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	Wang Qian
	Zhao Wanmeng
	Cao Weidong
	Shang Yi

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Wang Qian,Zhao Wanmeng,Cao Weidong等. Analyzing the Pyrolysis Kinetics and Pyrolysis Gases of Gassing Materials Using ReaxFF[J]. Transactions of China Electrotechnical Society, 2025, 40(10): 3082-3096.

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https://dgjsxb.ces-transaction.com/EN/10.19595/j.cnki.1000-6753.tces.240616 OR https://dgjsxb.ces-transaction.com/EN/Y2025/V40/I10/3082

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