Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations

Zeng Tao; Yang Rongjie; Li Jianmin; Tang Weiqiang; Li Dinghua

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Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations

机译：Reaxff反应分子动力学模拟硝基甘油的热分解机理

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The decomposition processes of nitroglycerin (NG) at various temperatures (2500, 2750, 3000, 3250 and 3500 K) are simulated by the reactive molecular dynamics simulations with ReaxFF-lg. The initial decomposition pathway of NG, the evolution of the main products and the reaction kinetic parameters for the different stages are analyzed. The results show that the main initial decomposition mechanisms of NG are O-NO2 bond dissociation and the hydrogen capture reaction of NO2. The main products of NG thermal decomposition are NO2, NO, HNO, CO2, N-2, and H2O, while CO2, N-2,N- and H2O are the final products. As the temperature increases, the processes of O-NO2 bond dissociation and the hydrogen capture reaction of NO2 accelerate, resulting in accelerated decomposition of NG. The reaction kinetic parameters are calculated for three different reaction stages. The activation energy and the pre-exponential factor obtained in the initial decomposition stage are 69.58 kcal mol(-1) and 32.53 s(-1). The activation energy and the pre-exponential factor obtained in the intermediate decomposition stage are 111.78 kcal mol(-1) and 29.12 s(-1). At 3250 K, the rate constants of N-2 and CO2 reach maximum while the rate constant of H2O increases continuously with increasing temperature. Accordingly, the mechanism of initial thermal decomposition of NG under the high temperatures is proposed detailedly.

机译：通过Reaxff-Lg的反应性分子动力学模拟模拟各种温度（2500,2750,3000,3250和3500k）的硝基甘油（Ng）的分解过程。分析了NG的初始分解途径，主要产物的演化和不同阶段的反应动力学参数。结果表明，Ng的主要初始分解机制是O-NO2键解离和NO2的氢捕获反应。 Ng热分解的主要产物是NO 2，NO，HNO，CO 2，N-2和H 2 O，而CO 2，N-2，N-和H2O是最终产物。随着温度升高，O-NO2键离解的方法和NO2加速的氢捕获反应，导致NG的加速分解。对三种不同的反应阶段计算反应动力学参数。在初始分解阶段中获得的活化能和预指数因子是69.58 kcal摩尔（-1）和32.53秒（-1）。在中间分解阶段获得的活化能和在中间分解阶段获得的预指数因子是111.78kcal（-1）和29.12 s（-1）。在3250K时，N-2和CO 2的速率常数达到最大值，而H2O的速率常数随着温度的增加而增加。因此，详细提出了在高温下Ng初始热分解的机理。

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来源
《Combustion Science and Technology》 |2021年第4期|470-484|共15页
作者
Zeng Tao; Yang Rongjie; Li Jianmin; Tang Weiqiang; Li Dinghua;
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作者单位

Beijing Inst Technol Sch Mat Sci & Engn Beijing 100081 Peoples R China|Beijing Inst Technol State Key Lab Explos Sci & Technol Beijing Peoples R China;

Beijing Inst Technol Sch Mat Sci & Engn Beijing 100081 Peoples R China|Beijing Inst Technol State Key Lab Explos Sci & Technol Beijing Peoples R China;

Beijing Inst Technol Sch Mat Sci & Engn Beijing 100081 Peoples R China|Beijing Inst Technol State Key Lab Explos Sci & Technol Beijing Peoples R China;

Beijing Inst Technol State Key Lab Explos Sci & Technol Beijing Peoples R China;

Beijing Inst Technol Sch Mat Sci & Engn Beijing 100081 Peoples R China;

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正文语种 eng
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Reactive molecular dynamics; mechanism; nitroglycerin (NG); reaction pathway;

机译：反应分子动力学;机制;硝酸甘油（NG）;反应途径;

Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations

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