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Performance characterization of surface-coated ultrafine hexanitrostilbene-IV by experiment and simulation.

Ya-Fang Chen1, Jian-Sen Mao2, Bao-Guo Wang3

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

Journal of Molecular Modeling
|November 6, 2025
PubMed
Summary

This study modified ultrafine hexanitrostilbene-IV (HNS-IV) explosives with a heat-resistant binder and graphite to improve flowability and reduce static electricity. The modified HNS-IV demonstrated enhanced properties for safer and more accurate explosive applications.

Keywords:
Molecular dynamics simulationPerformance characterizationPolymer-bonded explosivesSurface-modifiedUltrafine HNS-IV

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Energetic Materials

Background:

  • Hexanitrostilbene-IV (HNS-IV) is a crucial explosive for detonation applications due to its stability and resistance.
  • Ultrafine HNS-IV exhibits poor flowability and static electricity, hindering accurate mass loading and density control.
  • Addressing these limitations is vital for enhancing the safety and reliability of HNS-IV in practical use.

Purpose of the Study:

  • To overcome the flowability and moldability challenges of ultrafine HNS-IV particles.
  • To develop a modified HNS-IV formulation with improved static electricity and handling characteristics.
  • To evaluate the performance of the modified HNS-IV using comprehensive testing.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to screen and select a high-performance, heat-resistant binder.
  • Ultrafine HNS-IV was modified using the solvent evaporation method with the selected binder and graphite as an antistatic agent.
  • Comprehensive characterization included morphology, composition, differential scanning calorimetry (DSC), repose angle, bulk density, explosion point, and charge amount analysis.

Main Results:

  • The modified HNS-IV sample, incorporating a heat-resistant binder and graphite, exhibited improved flowability and reduced static electricity.
  • Characterization confirmed the successful modification and demonstrated the potential for enhanced performance.
  • Testing revealed significant improvements in properties critical for explosive applications.

Conclusions:

  • The developed modification strategy effectively addresses the flowability and static electricity issues of ultrafine HNS-IV.
  • The use of molecular dynamics simulations proved effective in selecting suitable binders for energetic materials.
  • The modified HNS-IV shows promise for improved safety, accuracy, and handling in detonation devices.