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ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants

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Abstract

ReaxFF molecular dynamics (ReaxFF MD) simulations were performed to study the thermal decomposition property of cyclotrimethylenetrinitramine (RDX)-based composite modified double base (CMDB) propellants. The intermediate products and final products of the decomposition of RDX-based CMDB propellants at 2000 K, 2500 K, and 3000 K are obtained. The simulation results show that the decomposition of RDX and RDX/HTPB/Al is primary triggered by N-NO2 rupture, and then, the intermedia products undergo a series of complex interactions to form final products. The final products of RDX/HTPB/Al are H2 and N2, while the final products of pure RDX are H2, N2, and H2O. In addition, the abundance of the main intermediate products generated by RDX/HTPB/Al is lower than that of RDX, in that the reaction between intermediate products is more complex for RDX/HTPB/Al. Moreover, the decomposition rate of RDX/HTPB/Al increases with the increasing temperature.

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Authors and Affiliations

  1. Shijiazhuang Campus, Army Engineering University of PLA, Shijiazhuang, 050003, China

    Huanan Wei, Tianpeng Li, Kai Yao & Zhaolong Xuan

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  1. Huanan Wei
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  2. Tianpeng Li
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  3. Kai Yao
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  4. Zhaolong Xuan
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Contributions

Huanan Wei conducted the simulation and wrote the main manuscript text. Tianpeng Li reviewed and edited the manuscript. Kai Yao and Zhaolong Xuan analyzed simulation results and prepared Figs. 1, 2, 3, 4, 5, 6, and 7. All authors reviewed the manuscript.

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Correspondence to Huanan Wei.

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Wei, H., Li, T., Yao, K. et al. ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants. J Mol Model 28, 388 (2022). https://doi.org/10.1007/s00894-022-05377-4

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