Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations
复制标题
从头算分子动力学模拟研究 FOX-7 的热分解
DOI：
10.1007/s00214-014-1567-5
复制
发表时间：
2014-09-10
影响因子：
1.7
通讯作者：
Sun, Huai
中科院分区：
文献类型：
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作者：
Liu, Yang;Li, Feng;Sun, Huai
采用从头算分子动力学方法对固体FOX-7的热分解机理进行了研究。我们发现FOX-7的初始分解有三个主要的反应途径。之前报道的C-NO2键裂变确实是最常见的途径。然而，分子间和分子内的氢转移也是有效的，这与之前的能量最小化计算结果相矛盾。模拟结果在活化能和反应副产物方面与已知实验数据吻合较好。根据模拟轨迹构建了一个完整的反应网络，描述了FOX-7分解过程中主要产物H2O、CO2和N-2的形成。
Ab initio molecular dynamics simulations were conducted to study the thermal decomposition mechanisms of solid FOX-7. We found that the initial decomposition of FOX-7 has three main reaction routes. The C-NO2 bond fission as reported previously is indeed the most common route. However, the inter- and intramolecular hydrogen transfers are also found to be valid, which is contradictory to previous energy minimization calculation results. The simulations agree well with known experimental data in terms of activation energy and reaction side products. A complete reaction network that describes how the main products, H2O, CO2 and N-2 form in FOX-7 decomposition, is constructed from the simulation trajectories.