摘要
本文采用反应分子动力学方法ReaxFF MD~[1]探究CL-20/TNT含能共晶热分解过程的反应机理,对CL-20/TNT在不同温度下的等温热分解以及不同升温速率下的非等温热分解进行了模拟。借助课题组独特的反应分析及可视化工具VARxMD~[2]对热分解过程中主要物质的演化规律进行分析,分析了重要中间物和产物的演化趋势,并获得了相应的反应机理~1。
To gain an atomistic-level understanding of the detail reaction mechanism and chemical kinetics in thermal decomposition of condensed-phase energetic cocrystal CL-20/TNT, we performed Reax FF MD simulations under different temperatures and various heating rates. With support of VARx MD, a tool specialized for reaction analysis and visualization, the evolution profile of intermediates and products, as well as the underlying reaction mechanisms were obtained.
引文
[1]van Duin ACT;Dasgupta,S;Lorant,F;Goddard,WA.J Phys Chem.2001,105(41):9396.
[2]Li,X;Mo,Z;Liu,J;Guo,L.Mol Simulat.2014,41:13.