原子与分子物理学报2016，Vol.33Issue(2)：315-319,5.DOI:103969/j.issn.1000-0364.2016.04.022
冲击作用下黑索金(RDX)热分解动力学模拟
Thermal decomposition behaviour of hexahydro-1 , 3 , 5-trinitro-1 , 3 , 5-triazine ( RDX) under shock velocities by molecular dynamics simulation
摘要
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 pri-mary 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.关键词
RDX/分子动力学模拟/热分解Key words
RDX/Molecular dynamics simulation/Thermal decomposition分类
数理科学引用本文复制引用
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,2016,33(2):315-319,5.基金项目
国家自然科学基金(11447219) （11447219）
