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Molecular dynamics simulation of CL-20 based high temperature resistant PBX.

Ya-Fang Chen1, Bao-Guo Wang2, Chun-Guang Wang3

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

Journal of Molecular Modeling
|January 20, 2025
PubMed
Summary

New CL-20 polymer bonded explosives (PBXs) with F2602 and F2611 binders show improved thermal stability for high-temperature detonators. Molecular dynamics simulations identified optimal binders for enhanced performance and safety in demanding conditions.

Keywords:
CL-20Materials studioMolecular dynamicsPolymer bonded explosive (PBX)

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Energetic Materials

Background:

  • Existing Deflagration to Detonation Transition (DDT) detonators face limitations due to output charges failing at high temperatures (200°C).
  • There is a need to enhance the thermal resistance and overall performance of detonator charge materials.
  • Hexanitrohexaazaisowurtzitane (CL-20) based polymer bonded explosives (PBXs) are investigated as a potential solution.

Purpose of the Study:

  • To investigate CL-20 based PBXs as primary charge materials for high-temperature detonators.
  • To evaluate the thermal resistance and performance of different PBX binders using molecular dynamics (MD) simulations.
  • To identify the most suitable binder for CL-20 to withstand temperatures up to 200°C.

Main Methods:

  • Molecular dynamics (MD) simulations were performed using Materials Studio software.
  • Calculations included binding energies, trigger bond lengths, and mechanical properties for five PBX models.
  • Simulations were conducted at various temperatures and crystal planes, employing the COMPASS force field over 1 ns.

Main Results:

  • CL-20/F2602 exhibited the highest binding energy and shortest bond initiation length at ambient and elevated temperatures.
  • CL-20/F2611 demonstrated superior thermal stability at high temperatures due to stronger hydrogen bonding.
  • CL-20/PCTFE showed the best ductility, with CL-20/F2602 having the second-best ductility.

Conclusions:

  • PBXs with F2602 binders offer excellent stability, compatibility, and satisfactory ductility for CL-20.
  • PBXs with F2611 binders provide the best thermal stability, crucial for high-temperature applications.
  • Both F2602 and F2611 are identified as suitable binders for CL-20 in advanced detonator designs.