In Situ Emulsion Crystallization Combined With Deep Potential Molecular Dynamics: Desensitization of Energetic...

Area of Science:

• Materials Science
• Chemical Engineering
• Energetic Materials

Background:

• Multi-ionic integrated explosives (MIXs) possess robust ionic lattices but face desensitization challenges.
• Poor solubility, handling hazards of sensitive crystals, and characterization difficulties impede MIXs development.

Purpose of the Study:

• To develop a safe and effective method for desensitizing MIXs.
• To investigate the interfacial stabilization mechanism of MIXs using atomistic simulations and experimental validation.

Main Methods:

• Reactive in situ emulsion crystallization for stearic acid (SA) deposition.
• Deep potential molecular dynamics (DPMD) simulations to analyze friction-triggered interfaces.
• BAM friction tests to evaluate the desensitization efficacy of SA coatings.

Main Results:

• SA coating significantly reduces interfacial ion mobility (NH4+ displacement from 4-5 Å to 1.5-1.8 Å).
• A 5 wt.% SA coating increases the BAM friction threshold from <5 N to 40 N.
• SA coating retains approximately 90% of the combustion pressure, unlike mechanical mixing.

Conclusions:

• In situ SA coating offers a viable strategy for desensitizing MIXs, enhancing safety.
• DPMD simulations provide atomic-level insights into the stabilization mechanism.
• Quantitative metrics enable evaluation of interfacial stabilization and predictive screening of coatings.