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Molecular dynamics simulation of DNAN/DNB cocrystal PBXs.

Xin-Yi Li1, Bao-Guo Wang2, Ya-Fang Chen1

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

Journal of Molecular Modeling
|August 8, 2024
PubMed
Summary

Polyethylene glycol (PEG) enhances the stability and mechanical properties of DNAN/DNB eutectic explosives, making it the optimal polymer binder for improved safety and performance in energetic materials.

Keywords:
Binding energyDNAN/DNB eutectic explosiveMechanical propertiesMolecular dynamics simulationPolymer-bonded explosiveTrigger bond length

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • DNAN/DNB eutectic offers superior safety and thermal stability over traditional melt-cast explosives.
  • Polymer binders are crucial for enhancing the mechanical properties of energetic materials like DNAN/DNB.
  • Developing polymer-bonded explosives (PBXs) is key to meeting production demands without altering existing infrastructure.

Purpose of the Study:

  • To model and predict the properties of DNAN/DNB eutectic explosives with various polymer binders.
  • To evaluate the impact of different polymers on the stability, mechanical properties, and detonation performance of DNAN/DNB.
  • To identify the optimal polymer binder for DNAN/DNB-based PBXs.

Main Methods:

  • Molecular dynamics (MD) simulations were performed using Materials Studio.
  • Simulations utilized a timestep of 1 fs and a total duration of 2 ns under NPT ensemble.
  • The COMPASS force field was applied at a constant temperature of 295 K.

Main Results:

  • The DNAN/DNB/PEG model exhibited the highest binding energy and shortest trigger bond length among the five tested PBXs.
  • PEG addition significantly improved the stability, compatibility, and sensitivity of the DNAN/DNB eutectic.
  • While binder addition slightly decreased detonation performance, the overall results for DNAN/DNB/PEG remained satisfactory.

Conclusions:

  • Polyethylene glycol (PEG) is identified as the optimal polymer binder for DNAN/DNB eutectic explosives.
  • The DNAN/DNB/PEG PBX demonstrates excellent comprehensive performance, balancing stability and energetic properties.
  • This research provides valuable insights into the design of safer and more effective polymer-bonded explosives.