Shock-induced decomposition of insensitive CL-20@TATB nanoparticles using ReaxFF molecular dynamics

J Jiang and SY Xu and FQ Zhao and L Song and XH Ju, FUEL, 376, 132692 (2024).

DOI: 10.1016/j.fuel.2024.132692

A comprehensive theoretical simulation is aimed to demonstrate the reduced shock sensitivity of CL-20 wrapping with TATB (CL-20@TATB) using the reactive force field. Our results highlight the advantages of the CL20@TATB, showcasing a notable decrease in shock sensitivity compared to pure CL-20. The proportion of TATB can affect the products formation. The higher the proportion of TATB, the slower the conversion rate of N2, CO2, and H2O in the mixed models. Then, the influence of TATB proportion on the shock decomposition temperature was probed, establishing a first- order linear relationship between detonation temperature and TATB proportion (TE = -17.6 * wtTATB% + 4265.1). The value of bulk modulus is 15.70 GPa for CL-20@400TATB containing 37.1 % TATB, lower than TATB (19.82 GPa) but higher than CL-20 (9.69 GPa). The equation of state indicates that the compression resistance of CL-20@TATB is between that of TATB and CL-20, with TATB enhancing it.

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