Theoretical study of potential energetic material PETN/DNTF eutectic explosive based on molecular dynamics method.

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Engineering

Background:

• Novel co-crystals are crucial for modifying high-energy materials.
• Investigating pentaerythritol tetranitrate (PETN) and 3,4-dinitrofurazanofurazan (DNTF) mixtures is key to developing advanced energetic materials.

Purpose of the Study:

• To investigate the properties of PETN/DNTF co-crystals using computational methods.
• To determine the optimal molar ratio for co-crystal formation and assess their energetic performance.

Main Methods:

• Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations were employed.
• Materials Studio software was used for MD simulations with the COMPASS force field.
• EXPLO-5 software combined with the nitrogen equivalent coefficient (NEC) method predicted detonation characteristics.

Main Results:

• Intermolecular interactions in PETN/DNTF mixtures are stronger than intramolecular ones, indicating co-crystal viability.
• A peak binding energy at a 3:7 molar ratio suggests the highest likelihood of co-crystal formation.
• The 3:7 PETN/DNTF co-crystal demonstrated modest sensitivity, intermediate mechanical behavior, and detonation properties between pure PETN and DNTF.

Conclusions:

• PETN/DNTF co-crystals can be synthesized, with the 3:7 ratio being optimal.
• The resulting co-crystal is a novel insensitive high-energy material with tunable properties.
• This research provides a foundation for designing new energetic materials with tailored safety and performance characteristics.