NH4NO3热分解反应动力学模型

doi:10.16265/j.cnki.issn1003-3033.2026.09.1424

摘要/Abstract

摘要：

为深入揭示NH₄NO₃的热分解机制,基于热重(TG)试验数据与化学反应神经网络(CRNN)算法,构建2个适用于NH₄NO₃热分解反应的动力学模型,即3-1模型(3组物质和1个反应)和4-4模型(4组物质和4个反应),预测NH₄NO₃的TG曲线和热分解过程的物质演化,推测反应路径与中间产物。结果表明:3-1模型得到活化能为98.49 kJ/mol,与试验值基本一致;基于4-4模型构建的反应网络,识别出2条初始反应路径,对应活化能分别为98.02 kJ/mol和139.43 kJ/mol,整个热分解过程涉及NH₄⁺和NO₃^-间的离子键断裂、氢转移反应、自催化反应及产物间的相互作用,NO₂作为关键中间产物参与多条后续反应路径,最终生成NO₂、N₂O、NO、N₂、O₂和H₂O等气态产物。

关键词: NH₄NO₃, 热分解, 反应动力学, 化学反应神经网络(CRNN), 反应机制

Abstract:

To deeply reveal the thermal decomposition mechanism of NH₄NO₃, two kinetic models applicable to the thermal decomposition reaction of NH₄NO₃, namely the 3-1 model (three species and one reaction) and the 4-4 model (four species and four reactions), are constructed based on thermogravimetric (TG) experimental data and CRNN algorithm. The model can predict the TG curves and the material evolution during the thermal decomposition process of NH₄NO₃, and infer the reaction pathway and intermediate products. The results show that in the 3-1 model, the calculated activation energy is 98.49 kJ/mol, which is in good agreement with the experimental value. Based on the reaction network constructed using the 4-4 model, two initial reaction paths are identified, with corresponding activation energies of 98.02 kJ/mol and 139.43 kJ/mol, respectively. The entire thermal decomposition process involves the breaking of ionic bonds between NH₄⁺ and NO₃^-, hydrogen transfer reactions, autocatalytic reactions, and interactions between products. NO_2, as a key intermediate product, participates in multiple subsequent reaction paths, ultimately generating substances such as NO₂, N₂O, NO, N₂, O₂, and H₂O.

Key words: NH₄NO₃, thermal decomposition, reacting kinetic, chemical reaction neural network (CRNN), reaction mechanism

中图分类号:

纪文涛, 卢雨琴, 郭佳俊, 王燕, 张婧月, 许亚北. NH₄NO₃热分解反应动力学模型[J]. 中国安全科学学报, 2026, 36(9): 44-51.

Ji Wentao, Lu Yuqin, Guo Jiajun, Wang Yan, Zhang Jingyue, Xu Yabei. Reaction kinetic modeling of ammonium nitrate thermal decomposition[J]. China Safety Science Journal, 2026, 36(9): 44-51.

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反应动力学模型	编号	反应路径	E_a/(kJ/mol)	γ	lnA
3-1	R₁	0.52NH₄NO₃→0.47S₂+0.05S₃	98.49	0.02	17.01
4-4	R₁	0.54NH₄NO₃→0.15S₂+0.36S₃+0.03S₄	98.02	0.01	17.07
	R₂	1.10S₂→1.02S₃+0.08S₄	40.22	0.14	11.81
	R₃	0.40NH₄NO₃+0.08S₂→0.46S₃+0.02S₄	118.99	0.08	12.51
	R₄	0.12NH₄NO₃→0.10S₂+0.02S₃	139.43	0.04	11.69

NH₄NO₃热分解反应动力学模型

Reaction kinetic modeling of ammonium nitrate thermal decomposition

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