Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics

  • Guanchao Lan
  • Shaohua Jin
  • Dongxu Wang
  • Jing Li
  • Zhiyan Lu
  • Baochao Jing
  • Lijie LiEmail author
Original Paper


The influences of the temperature and the BDNPA/BDNPF (A3) content on the mechanical properties of and the binding energies between hexanitrohexaazaisowurtzitane (HNIW) and cellulose acetate butyrate (CAB)/A3 were studied via molecular dynamics simulations. The morphology of HNIW in acetone was simulated using an attachment energy (AE) model to elucidate the HNIW surfaces that are present under real-world conditions. The simulation results were consistent with the experimentally derived ones, and they indicated that the exposed HNIW surfaces were (0 0 1), (1 1 0), and (1 1 −1). The mechanical properties of CAB with different amounts of A3 were calculated at different temperatures, and the results showed that the amount of A3 was a stronger influence than the temperature on the mechanical properties. The binding energies between CAB/A3 and the exposed HNIW surfaces were calculated. Based on the binding energy and the area of each exposed surface, the weighted-average binding energy was calculated and then used instead of the total binding energy to evaluate the effect of the temperature and the A3 content on the binding energy. The average binding energy was found to be highest when the temperature was 313 K and the mass fraction of A3 was 0.15.


HNIW CAB/A3 Mechanical properties Binding energy 

Supplementary material

894_2018_3670_MOESM1_ESM.docx (19 kb)
ESM 1 (DOCX 19 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Guanchao Lan
    • 1
  • Shaohua Jin
    • 1
  • Dongxu Wang
    • 2
  • Jing Li
    • 1
  • Zhiyan Lu
    • 3
  • Baochao Jing
    • 1
  • Lijie Li
    • 1
    Email author
  1. 1.School of Materials Science and EngineeringBeijing Institute of TechnologyBeijingChina
  2. 2.School of Mechatronical EngineeringBeijing Institute of TechnologyBeijingChina
  3. 3.Gansu Yin Guang Chemical Industry Group Co. Ltd.BaiyinChina

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