Pyrolysis reaction mechanisms of nitroglycerin (NG) and 1,2,4-butanetriol trinitrate (BTTN) using the ReaxFF force field

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-30 DOI:10.1016/j.comptc.2024.114900

Yong Zhang , Zheng Mei , Ling-Chen Zhou , Jing Ye , Fang-Chao Hou , Bo-Cong Chen , Hao-Long Su , Jing Sun , Liang Song

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Abstract

In this study, the ReaxFF-lg reactive force field was verified and employed to simulate the thermal decomposition of nitroglycerin (NG) and 1,2,4-butanetriol trinitrate (BTTN) at various temperatures (1500–3000 K), elucidating the detailed mechanisms of initial changes, intermediate products, and final product reactions for both energetic materials. The results indicate that the initial reactions of NG and BTTN are similar, and the primary reactions involve the cleavage of the O-NO₂ bond and the dissociation of the CC bond. At 1500 K, the breakage of O-NO₂ bonds becomes the dominant reaction. As the temperature increases, in addition to the removal of NO₂, the breakage of CC chains is observed above 2000 K. The formation of intermediates NO₂, HNO₂, NO, and CH₂O accelerates the chemical reaction. The proportions of CO₂ and H₂O in the final products of BTTN change significantly with temperature.

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利用 ReaxFF 力场分析硝化甘油（NG）和 1,2,4-丁三醇三硝酸酯（BTTN）的热解反应机理

本研究验证了 ReaxFF-lg 反应力场，并利用该力场模拟了硝化甘油（NG）和 1,2,4-丁三醇三硝酸酯（BTTN）在不同温度（1500-3000 K）下的热分解过程，阐明了这两种高能物质的初始变化、中间产物和最终产物反应的详细机理。结果表明，NG 和 BTTN 的初始反应相似，主要反应涉及 O-NO2 键的裂解和 CC 键的解离。在 1500 K 时，O-NO2 键的断裂成为主要反应。中间产物 NO2、HNO2、NO 和 CH2O 的形成加速了化学反应。BTTN 最终产物中 CO2 和 H2O 的比例随温度的升高而发生显著变化。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.