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<p>The thermal stability of RDX and HMX modified double-base propellants (RDX/HMX-CMDB propellants) with varying contents was investigated through coupled experimental and simulated approaches. The multi-stage thermal disintegration behavior of the specimens was characterized by thermogravimetric analysis (TGA). Subsequently, reaction force field molecular dynamics (ReaxFF MD) simulation was employed to analyze the disintegration processes of NC/NG (NCNG), NC/NG/RDX (NCNG-R), and NC/NG/HMX systems (NCNG-H). The evolution of the amount of molecular disintegration, potential energy, and disintegration products of the three systems was acquired. Both experimental and simulation results indicated that the incorporation of RDX and HMX had an enhanced effect on the thermal stability of CMDB propellant. Upon reaching a certain HMX extent (36%) in the CMDB propellant system, the HMX-CMDB propellant demonstrated significantly superior thermal stability compared to the RDX-CMDB propellant containing the same content of RDX. The derivative thermogravimetry peak temperatures corresponding to the main mass loss stage in TGA experiments for the systems were consistent with the thermal disintegration temperatures order obtained from the ReaxFF MD simulation. The thermal stability of the three propellant formulations revealed an ordered progression. The NCNG-H exhibited superior stability, surpassing both the NCNG-R and the NCNG.</p>

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Thermal stability of RDX/HMX-CMDB propellants: combining experiments and ReaxFF MD simulation

  • 期刊论文

  • 发表日期：

    2025年9月23日

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  • Chenshu Wu,
  • Runqing Liu,
  • Siyu Xu,
  • Xin Zhang,
  • Xuanshen Liu,
  • Qing He,
  • Yang Zhang,
  • Yun Zhang,
  • Qing Pei,
  • Weiguo Cao

摘要

The thermal stability of RDX and HMX modified double-base propellants (RDX/HMX-CMDB propellants) with varying contents was investigated through coupled experimental and simulated approaches. The multi-stage thermal disintegration behavior of the specimens was characterized by thermogravimetric analysis (TGA). Subsequently, reaction force field molecular dynamics (ReaxFF MD) simulation was employed to analyze the disintegration processes of NC/NG (NCNG), NC/NG/RDX (NCNG-R), and NC/NG/HMX systems (NCNG-H). The evolution of the amount of molecular disintegration, potential energy, and disintegration products of the three systems was acquired. Both experimental and simulation results indicated that the incorporation of RDX and HMX had an enhanced effect on the thermal stability of CMDB propellant. Upon reaching a certain HMX extent (36%) in the CMDB propellant system, the HMX-CMDB propellant demonstrated significantly superior thermal stability compared to the RDX-CMDB propellant containing the same content of RDX. The derivative thermogravimetry peak temperatures corresponding to the main mass loss stage in TGA experiments for the systems were consistent with the thermal disintegration temperatures order obtained from the ReaxFF MD simulation. The thermal stability of the three propellant formulations revealed an ordered progression. The NCNG-H exhibited superior stability, surpassing both the NCNG-R and the NCNG.