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CL-20-Based Cocrystal Energetic Materials: Simulation, Preparation and Performance.

Wei-Qiang Pang1,2, Ke Wang1, Wei Zhang3

  • 1Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.

Molecules (Basel, Switzerland)
|September 23, 2020
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Summary
This summary is machine-generated.

Cocrystallization of the powerful explosive CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane) with other compounds improves its safety. Molecular dynamics simulations reveal enhanced mechanical properties for CL-20-based cocrystals.

Keywords:
CL-20characterizationcocrystal energetic materialsmolecular dynamic simulationpreparation

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Area of Science:

  • Energetic Materials Science
  • Crystallography
  • Computational Chemistry

Background:

  • High-energy explosives like CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane) offer significant power but suffer from high sensitivity.
  • Cocrystallization is a promising strategy to mitigate the power-safety contradiction in energetic materials.
  • CL-20's inherent sensitivity to mechanical stimuli necessitates research into safer formulations.

Purpose of the Study:

  • To investigate the intermolecular interactions within various CL-20-based cocrystals.
  • To analyze the preparation methods and thermal decomposition characteristics of CL-20 cocrystals.
  • To evaluate the enhanced mechanical properties of CL-20 cocrystals compared to pristine CL-20.

Main Methods:

  • Molecular dynamics simulations were employed to study intermolecular interactions in CL-20/TNT, CL-20/HMX, CL-20/FOX-7, CL-20/TKX-50, and CL-20/DNB cocrystals.
  • Review and analysis of existing literature on preparation techniques.
  • Comparative analysis of thermal decomposition and mechanical performance data.

Main Results:

  • Molecular dynamics simulations provided insights into the intermolecular forces governing CL-20 cocrystal stability.
  • Preparation methods and thermal decomposition behaviors of the studied cocrystals were systematically analyzed.
  • CL-20-based cocrystals demonstrated improved mechanical performances compared to pure CL-20, indicating reduced sensitivity.

Conclusions:

  • Cocrystallization is an effective approach to enhance the safety profile of CL-20 without significantly compromising its energetic performance.
  • The study highlights the potential of CL-20 cocrystals as next-generation energetic materials.
  • Further research is needed to address existing challenges and optimize CL-20 cocrystal development.