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Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study

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Abstract

The glass transition temperature (T g) and density of poly-(phthalazinone ether sulfone ketone) (PPESK A) were estimated by molecular dynamic (MD) simulation. A novel poly-(phthalazinone ether sulfone ketone) (PPESK B) was constructed by introducing nitrol and amini energetic groups into PPESK A, and T g and density were also simulated for PPESK B. The estimated T g values of PPESK A were very close to experimental results, while for PPESK B three estimated values differed by < 5 K. The interactions between explosives and polymer binders of polymer bonded explosives (PBXs) were simulated by MD. Comparison of the cohesive energy densities (CED) and solubility parameter (δ) values of PBXs, polymer binders, and mono-explosives indicate that, upon introducing polymer binders, the CED and δ values of PBXs decreased compared with those of corresponding mono-explosives. The binding energies (E bind) imply that 2,4,6-trinitrotoluene-based PBXs are more stable than 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)-based PBXs. The mechanical properties, Young’s modulus E, shear modulus G, bulk modulus K, Poisson’s ratio γ and Cauchy pressure (C 12 –C 44) of the PBXs were assessed. The rigidity of the PBXs was found to be lower than that of mono-explosives. All K/G values were positive, indicating that PBXs are flexible. Based on these mechanical properties results, PBXs using PPESK B as a binder are superior to those using PPESK A as a binder. Due to the low C 12 –C 44 values of the PBXs, the ductility of the materials of the fracture surface is poorer, especially for TATB-based PBXs.

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Acknowledgments

The authors appreciate financial support from the National Natural Science Foundation of China (grant. no. 51373159).

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Authors and Affiliations

  1. School of Chemistry and Chemical Technology, Beijing Institute of Technology, Beijing, China

    Yao Shu & Shaowen Zhang

  2. Southwest University of Science and Technology, Mianyang City, Sichuan Provence, China

    Yong Yi & Jichuan Huo

  3. Xi’an Modern Chemistry of Institute, Xi’an City, Shannxi Provence, China

    Ning Liu, Ke Wang, Yingying Lu, Xiaochuan Wang, Zongkai Wu & Yuanjie Shu

Authors
  1. Yao Shu
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  2. Yong Yi
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  3. Jichuan Huo
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  4. Ning Liu
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  5. Ke Wang
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  6. Yingying Lu
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  7. Xiaochuan Wang
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  8. Zongkai Wu
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  9. Yuanjie Shu
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  10. Shaowen Zhang
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Correspondence to Yuanjie Shu or Shaowen Zhang.

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Shu, Y., Yi, Y., Huo, J. et al. Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study. J Mol Model 23, 334 (2017). https://doi.org/10.1007/s00894-017-3492-8

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  • DOI: https://doi.org/10.1007/s00894-017-3492-8

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