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Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant

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Abstract

The study of the combustion property of newly designed propellant by means of computational simulation is an efficient pathway for assessment and could avoid exposure to hazardous chemicals. An RDX-modified triple-base solid propellant formula was proposed in this study. Reactive molecular dynamics simulations employing ReaxFF-lg force field were performed to explore the thermal decomposition property of the propellant for a variety of temperatures. The reaction kinetics of the system and major ingredients were analyzed, and the apparent decomposition activation energies were calculated. The population of decomposition intermediates and products is thoroughly investigated. H2O is consumed at high temperatures indicating a water–gas reaction that could reduce carbon clusters during the combustion of solid propellant. The water–gas reaction, as well as the population of H2 at high temperature, points out the way of adjusting the formula of the propellant, which is adding fuel and oxidizer to improve combustion temperature and oxygen balance.

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Data availability

All data generated or analyzed during this study are included in this published article.

Code availability

The large-scale atomic molecular massively parallel simulator (LAMMPS) version 29 Sep 2021 was used.

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Funding

J. Yi and Z. Guo were supported by the National Natural Science Foundation of China with Grant Nos. 22075226, and 21504067, respectively.

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Authors and Affiliations

  1. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, Shaanxi, People’s Republic of China

    Jianhua Yi, Zhao Qin, Haijian Li & Fengqi Zhao

  2. School of Chemical Engineering/Xi’an Key Laboratory of Special Energy Materials, Northwest University, Xi’an, 710069, Shaanxi, People’s Republic of China

    Jianhua Yi, Zhao Qin, Haijian Li, Fengqi Zhao, Haixia Ma & Zhaoqi Guo

Authors
  1. Jianhua Yi
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  2. Zhao Qin
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  3. Haijian Li
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  4. Fengqi Zhao
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  5. Haixia Ma
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  6. Zhaoqi Guo
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Contributions

Z. Guo and J. Yi conceived and designed the study. J. Yi and H. Ma performed simulations. Z. Guo wrote the paper. Z. Qin, H. Li, and F. Zhao analyzed data and plotted figures. All authors read and approved submission of the manuscript.

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Correspondence to Zhaoqi Guo.

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Yi, J., Qin, Z., Li, H. et al. Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant. J Mol Model 28, 216 (2022). https://doi.org/10.1007/s00894-022-05203-x

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  • DOI: https://doi.org/10.1007/s00894-022-05203-x

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