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

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Graphene oxide enhances ammonium dinitramide (ADN) compatibility with polymer binders. The nitrocellulose/polystyrene blend shows superior performance, improving thermal stability and mechanical properties for safer energetic materials.

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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.