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Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal

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Abstract

Molecular dynamics (MD) simulation was conducted to research the effect of molar ratios for α/β-HMX, γ/β-HMX, and δ/β-HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) mixture systems on thermal stability, sensitivity, and mechanical properties of explosives, and the computing models were established by Materials Studio (MS). The binding energies, the maximum trigger bond length (LN–NO2), cohesive energy density as well as mechanical properties of the mixture systems and the pure β-HMX crystal were obtained and contrasted. The results demonstrate that the molar ratios have great influence on the binding capacity of molecules between α, γ, δ-HMX, and β-HMX in the mixture systems. The binding energies decrease with the increase of molecular molar ratio and have the maximum values at the 1:1 M ratio. The maximum trigger bond length does not change apparently after mixing, while the cohesive energy density (CED) increases as the molar ratio increases but are all smaller than the pure β-HMX crystal, demonstrating that the sensitivity of the mixture systems increases. The mechanical properties decrease after mixture, which illustrates that the mechanical properties of the pure crystal are superior to the mixture systems.

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Acknowledgments

This research is supported by the National Natural Science Foundation of China under grant No.U1730244, No.11775195, and No.11405152. We also would like to acknowledge the Project from the China Academy of Engineering Physics No.ESHT-KY-2015-71. The calculation resources in the Simulation Center of CAEP are appreciated.

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Authors and Affiliations

  1. University of Science and Technology Beijing, Beijing, 100871, People’s Republic of China

    Ye-Bai Shi & Xin Ju

  2. Key Laboratory of Neutron Physics and Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics (CAEP), Mianyang, 621999, China

    Liang-Fei Bai, Ben-Qiong Liu, Guan-Yun Yan, Jian-Ming Song, Chao-Qiang Huang, Guang-Ai Sun & Jian Gong

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  1. Ye-Bai Shi
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Appendix

Appendix

The density of different mixture system:

α/β-HMX mixture:

figure a

2γ/β-HMX mixture:

figure b

δ/β-HMX mixture:

figure c

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Shi, YB., Bai, LF., Liu, BQ. et al. Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal. J Mol Model 25, 213 (2019). https://doi.org/10.1007/s00894-019-4097-1

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