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Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation

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Abstract

Context

3,4-Bisnitrofurazanfuroxan (DNTF) is a typical high energy density compound (HEDC), it has high crystal density and detonation parameters, but also high mechanical sensitivity. To decrease its mechanical sensitivity, the DNTF based polymer bonded explosives (PBXs) was designed. The pure DNTF crystal and PBXs models were established. The stability, sensitivity, detonation performance and mechanical properties of DNTF crystal and PBXs models were predicted. Results show that PBXs models containing fluorine rubber (F2311) and fluorine resin (F2314) have higher binding energy, meaning that DNTF/F2311 and DNTF/F2314 is relatively more stable. PBXs models have higher value of cohesive energy density (CED) than pure DNTF crystal, DNTF/F2311 and DNTF/F2314 have the highest value of CED, implying that the sensitivity of PBXs is effectively decreased, DNTF/F2311 and DNTF/F2314 is more insensitive. PBXs have lower crystal density and detonation parameters than DNTF, the energy density is declined, DNTF/F2314 has higher energetic performance than other PBXs. Compared with pure DNTF crystal, engineering moduli (tensile modulus, shear modulus, bulk modulus) of PBXs models are obviously decreased, but Cauchy pressure is increased, implying that the mechanical properties of PBXs is superior to pure DNTF component, the PBXs containing F2311 or F2314 have more preferable mechanical properties. Consequently, DNTF/F2311 and DNTF/F2314 have the best comprehensive properties and is more attractive among the designed PBXs, indicating that F2311 and F2314 are more advantageous and promising in ameliorating properties of DNTF.

Methods

The properties of DNTF crystal and PBXs models were predicted through molecular dynamics (MD) method under Materials Studio 7.0 package. The MD simulation was performed with isothermal-constant volume (NVT) ensemble, and the force field was chosen as COMPASS force field. The temperature was set as 295 K, the time step was 1 fs and the total MD simulation time was 2 ns.

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Data Availability

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

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Funding

This research was supported by Young Talent Fund of University Association for Science and Technology in Shaanxi, China (grant number 20200604).

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Authors and Affiliations

  1. **’an Research Institute of High-Tech, Shaanxi, **’an, 710025, China

    Gui-Yun Hang, Chao Lu, **-Tao Wang, Hai-Jian Xue, Tao Wang, Wen-Li Yu & Hui-Ming Shen

Authors
  1. Gui-Yun Hang
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  2. Chao Lu
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  3. **-Tao Wang
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  4. Hai-Jian Xue
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  5. Tao Wang
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  7. Hui-Ming Shen
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Contributions

Gui-Yun Hang: Investigation, and writing-original draft.

Chao Lu: Investigation, and methodology.

**-Tao Wang: Visualization, and software.

Hai-Jian Xue: Simulation, and data analysis.

Tao Wang: Conceptualization, and methodology.

Wen-Li Yu: Reviewing, and editing.

Hui-Ming Shen: Modeling, and simulation.

Corresponding author

Correspondence to Gui-Yun Hang.

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The authors declare no competing interests.

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The authors declared that no conflicts of interest existed in the article.

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Appendix 1

Appendix 1

Nitrogen equivalent coefficient of different detonation products, chemical bonds and chemical groups.

Table

Table 5 Nitrogen equivalent coefficient of different detonation products
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5,

Table 6 Nitrogen equivalent coefficient of different chemical bonds
Full size table

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Table 7 Nitrogen equivalent coefficient of different chemical groups
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Hang, GY., Lu, C., Wang, JT. et al. Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation. J Mol Model 29, 169 (2023). https://doi.org/10.1007/s00894-023-05577-6

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