| 高温下黑索金（RDX）热分解动力学模拟 |
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| 引用本文： | 陈芳,张红,段美玲,王建龙,陈丽珍.高温下黑索金（RDX）热分解动力学模拟[J].原子与分子物理学报,2013,30(6):1025-1032. |
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| 作者姓名： | 陈芳 张红 段美玲 王建龙 陈丽珍 |
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| 作者单位： | 中北大学化工与环境学院,四川大学物理科学与技术学院,中北大学理学院,中北大学化工与环境学院 |
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| 基金项目： | 理论物理专项基金（11247278）；山西省基础研究计划项目（青年）基金 (2013021010-4) |
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| 摘 要： | 应用分子动力学模拟方法研究了黑索金(RDX)在纯高温下的分解机理, 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H原子转移反应形成H2O, HONO, HO和NO分子; 通过对RDX热分解反应物和生成物的研究结果表明N2和H2O分子是RDX分解过程中最稳定的生成物, NO2, HNO3, NO, NO3和HONO分子为RDX热分解过程中的中间产物; 在高温4500K, CO, CO2和OH分子出现的频率逐渐提高, 表明这几种分子在高温下更容易形成.
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| 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 high temperature by molecular dynamics simulation |
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| Institution: | School of Chemical Engineering and Environment, North University of China,College of Physical Science and Technology, Sichuan University,,School of Science, North University of China, |
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| Abstract: | The investigations of reaction mechanism using molecular dynamics simulation show that N-NO2 bond fission is the initial reaction mechanisms of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under high temperature, then, the H2O, HONO, HO and NO molecules are formed by H atom transfer. Through the study of reaction products of thermal decomposition for RDX, it is found that N2 and H2O are the main stable products of thermal decomposition, NO2, HNO3, NO, NO3 and HONO emerge as intermediate products, and CO, CO2 and OH mainly appear at high temperature of 4500K. |
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| Keywords: | RDX molecular dynamics simulation thermal decomposition |
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