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

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

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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.Deto-nation 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 down-stream of the void and affects the detonation performance,especially the solvent co-crystals.

CL-20 co-crystalsMolecular dynamics simulationReactive force fieldImpact responseHot spotVoid defect

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

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State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China

School of Materials Science & Engineering,Beijing Institute of Technology,Beijing 100081,China

National Natural Science Foundation of ChinaProject of State Key Laboratory of Explosion Science and Technology(Beijing Institute of Technology)

22275018QNKT20-04

2024

10.1016/j.dt.2023.01.014

防务技术
中国兵工学会

防务技术

CSTPCD
影响因子：0.358
ISSN：2214-9147
年,卷(期)：2024.(1)
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