Molecular Dynamics Simulation of Graphene Oxide Surface-Modified ADN-Based PBX Double-Shell Structure

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Ammonium dinitramide (ADN) is a green oxidizer with challenges in hygroscopicity and binder compatibility.
• Developing stable and compatible energetic materials is crucial for safety and performance.

Purpose of the Study:

• To investigate a double-shell structure enhancing ADN compatibility with polymer binders using graphene oxide (GO).
• To evaluate nitrocellulose (NC), cellulose acetate butyrate (CAB), and polystyrene (PS) binders and their blends for ADN composites.
• To elucidate the molecular mechanisms behind GO's enhancement and binder regulation.

Main Methods:

• Molecular dynamics simulations were employed to study ADN/GO/binder composite systems.
• Interfacial interactions, binding energies, and intermolecular forces were analyzed.
• Thermal stability (glass transition temperature) and mechanical properties were assessed.

Main Results:

• Graphene oxide (GO) acts as an effective interfacial enhancer between ADN and polymer binders.
• The NC/PS binder blend demonstrated the highest binding energy, increasing by 1.13 times.
• The NC/PS system exhibited strong intermolecular interactions (π-π stacking, hydrogen bonds), leading to enhanced thermal stability (Tg = 400.93 K) and balanced mechanical properties for polymer-bonded explosives (PBX).

Conclusions:

• The GO-mediated double-shell structure significantly improves ADN compatibility and performance.
• The NC/PS binder offers optimal properties for ADN-based energetic materials.
• This study provides a molecular-level understanding for designing advanced, safer energetic materials.