Molecular dynamics and experimental study on DAP-4/TNT melt-cast composites: interfacial interactions, structural...

Area of Science:

• Materials Science
• Chemical Engineering
• Energetic Materials

Background:

• High-energy molecular perovskite materials like DAP-4 possess great potential but suffer from high mechanical sensitivity.
• Developing safer energetic materials is crucial for broadening their application scope.

Purpose of the Study:

• To create a safer melt-cast explosive by combining DAP-4 with TNT.
• To investigate the interfacial interactions, structural evolution, and performance of DAP-4/TNT composites.
• To establish the structure-property relationship for tunable energetic material development.

Main Methods:

• Molecular dynamics simulations to analyze interfacial interactions and cohesive properties.
• Experimental characterization to evaluate mechanical sensitivity (impact and friction) and detonation performance.
• Systematic variation of DAP-4:TNT mass ratios.

Main Results:

• Increased TNT content monotonically enhanced binding energy and cohesive energy density, improving interfacial compatibility.
• TNT addition significantly reduced DAP-4's sensitivity; impact detonation probability decreased from 50% to 28% with 80% TNT.
• The 40:60 DAP-4:TNT ratio maintained high detonation velocity (7201 m·s⁻¹), while the 20:80 ratio showed improved performance over pure TNT.

Conclusions:

• Rational compositional design of DAP-4/TNT composites effectively balances energy output and safety.
• The developed melt-cast explosives offer tunable performance for advanced energetic material applications.
• Findings provide a chemical engineering perspective for developing novel molecular perovskite energetic materials.