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Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields

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Abstract

In order to add safely external electric fields into the systems of the explosives with strong cage strain, the effects of the external electric fields on the strengths of trigger linkages, cage strain energies (CSEs), surface electrostatic potentials (ESPs), as well as impact and shock initiation sensitivities of CL-20 were investigated using the B3LYP and M06–2X methods with 6–311++G(2d,p) basis set. The results show that the changes of the strengths of the N–NO2 bonds are more notable than those of the bonds forming cage, and the changes involving the N–NO2 bonds attached to the five-membered ring are more significant than those attached to the six-membered ring. In most cases, the CSEs in the electric fields are stronger than those in no field. From the BDEs, the N–NO2 cleavage is the decomposition reaction pathway in detonation initiation. However, from the surface ESPs, the N–NO2 cleavage, C–N and C–C bond breaking may initiate the reactions. The global ESPs are more reasonable and reliable to estimate the impact sensitivities of the cage-shaped explosives. The changes of the bond lengths, Mulliken bond orders, nitro group charges and BDEs correlate well with the external electric field strengths. Interestingly, an abnormal result is found that the h50 values in the electric fields are larger than those in no field.

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Acknowledgments

The authors are grateful for the financial support from the Shanxi Province Natural Science Foundation of China (No. 201801D121067).

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Authors and Affiliations

  1. School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China

    Kang-bo Sun & Shu-hai Zhang

  2. School of Equipment Engineering, Shenyang Ligong University, Shenyang, 110159, China

    Kang-bo Sun, Yong-Ping Hao & Shu-hong Ba

  3. School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China

    Fu-de Ren

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  1. Kang-bo Sun
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Contributions

Kang-bo Sun: conceptualization, data curation, investigation, writing–original draft

Shu-hai Zhang: project administration, writing–review and editing

Fu-de Ren: calculation and data curation

Yong-Ping Hao: methodology and calculations

Shu-hong Ba: calculations of ESPs

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Correspondence to Kang-bo Sun or Shu-hai Zhang.

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Sun, Kb., Zhang, Sh., Ren, Fd. et al. Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields. J Mol Model 27, 85 (2021). https://doi.org/10.1007/s00894-020-04634-8

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