CL-20/TNT decomposition under shock: cocrystalline versus amorphous

Area of Science:

• Materials Science
• Chemistry
• Chemical Engineering

Background:

• Cocrystallization is a key strategy for tuning explosive properties.
• The precise mechanism by which cocrystal structures influence decomposition remains incompletely understood.

Purpose of the Study:

• To compare the shock-induced response of CL-20/TNT cocrystal and amorphous structures.
• To elucidate the influence of structural differences on explosive decomposition pathways.

Main Methods:

• Simulating shock wave responses at varying velocities for both structures.
• Analyzing thermodynamic evolution, reactant decay, product formation, and cluster dynamics.

Main Results:

• Amorphous structures exhibit higher compressibility, stress, and temperature compared to cocrystals.
• Amorphous structures show more intense chemical reactions, faster reactant decay, and greater product yield.
• Nitrogen dioxide (NO2) emerges as a key intermediate product, with its concentration reflecting reaction progression.

Conclusions:

• Amorphous structures are more susceptible to decomposition, while cocrystal structures favor polymerization.
• Smaller cluster sizes in amorphous structures facilitate decomposition.
• Understanding these structural effects is vital for designing safer and more stable energetic materials.