| 冲击作用下黑索金（RDX）热分解动力学模拟 |
| |
| 引用本文： | 陈芳,程新路.冲击作用下黑索金（RDX）热分解动力学模拟[J].原子与分子物理学报,2017,34(6). |
| |
| 作者姓名： | 陈芳 程新路 |
| |
| 作者单位： | 中北大学化工与环境学院,四川大学原子与分子物理研究所 |
| |
| 基金项目： | 国家自然科学基金（11447219） |
| |
| 摘 要： | 应用分子动力学模拟方法研究了黑索金(RDX)在冲击作用下的分解机理, 研究结果表明RDX初始分解机理主要为N-N键的断裂形成NO2分子, 然后发生比N-N键断裂更为强烈的C-N键断裂反应形成N2, CO和CO2分子; 在恒定温度(如300K)下，冲击速度增大对加快反应影响不大, 说明高温热点的形成对起爆的重要性.
|
| 关 键 词： | RDX 分子动力学模拟 热分解 |
Thermal decomposition behaviour of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under shock velocities by molecular dynamics simulation |
| |
| Chen Fang and.Thermal decomposition behaviour of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under shock velocities by molecular dynamics simulation[J].Journal of Atomic and Molecular Physics,2017,34(6). |
| |
| Authors: | Chen Fang and |
| |
| Institution: | School of Chemical Engineering and Environment, North University of China,Institute of Atomic and Molecular Physics, Sichuan University |
| |
| Abstract: | Molecular dynamics simulation was used to investigate the reaction mechanism of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under shock velocities. The results indicate that N-NO2 bond fission is the primary pathway for RDX decomposition in its early stages, followed by C-N bond cleavage the N2, CO and CO2 molecules are formed. The studies about the systems under various shock velocity yet keep the temperature at 300 K indicate the insensitive reaction process even under the higher relative velocity, which means that the formation of hot-spot is necessary for detonation. |
| |
| Keywords: | RDX molecular dynamics simulation thermal decomposition |
|
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
