Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects  

作　　者：Changlin Li Wei Yang Qiang Gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen Feng 

机构地区：[1]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China [2]School of Materials Science&Engineering,Beijing Institute of Technology,Beijing 100081,China

出　　处：《Defence Technology（防务技术）》2024年第1期364-374,共11页Defence Technology

基　　金：supported by the National Natural Science Foundation of China (22275018);the Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)(Grant No.QNKT20-04)。

摘　　要：To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.

关 键 词：CL-20 co-crystals Molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect 

分 类 号：TQ560.1[化学工程—炸药化工]