Design strategy for TATB-like insensitive high explosives: rational design and high-throughput screening based on...

Area of Science:

• Materials Science
• Chemistry
• Crystallography

Background:

• Designing energetic materials involves balancing high energy output with safety, a persistent challenge.
• Traditional approaches often face limitations in achieving both high performance and intrinsic safety.

Purpose of the Study:

• To propose and validate a TATB-inspired design strategy for high-energy, insensitive explosives.
• To synergistically optimize safety and detonation performance through molecular and crystal-scale design.
• To discover novel insensitive high explosives with superior characteristics.

Main Methods:

• Constructed a large molecular library (10,0413 compounds) using nitrogen-containing aromatic scaffolds with specific substituents.
• Employed high-throughput virtual screening across five rounds to down-select promising candidates based on key performance indicators.
• Utilized crystal structure prediction (USPEX, GFN1-xTB) for 100 candidates, focusing on planar, layered packing motifs.

Main Results:

• Identified ten candidate molecules exhibiting planar, layered crystal packing.
• One compound, mol-392, demonstrated a calculated detonation velocity of 8541 m/s and TNT-comparable sensitivity.
• Van der Waals interactions were identified as crucial for crystal density in these planar layered systems.

Conclusions:

• The TATB-like design strategy is practical for developing insensitive high explosives.
• The study provides a rational route for discovering novel energetic materials.
• Combined high-throughput screening and crystal engineering are valuable for energetic materials development.