Influence of Al+Ni0.5Co0.5Fe2O4 Nanothermite on the RDX Properties: Molecular Dynamics Simulations

Subject Areas :

Esmaeil Ayoman ¹ , Seyed Ahad Hashemi ²

1 - Researcher, Department of Nanotechnology, Faculty of New Sciences and Technologies, Semnan University, Semnan, Iran
2 - M.Sc, Malek Ashtar University of Technology, Faculty of Chemistry & Chemical Engineering, Tehran, Iran

Received: 2024-10-02 Accepted : 2025-02-07 Published : 2025-12-23

Keywords: Nanothermite, Molecular dynamics simulation, activation energy, and Chapman−Jouguet.,

Abstract :

Metastable intermolecular composites are mixtures of nanosized metal oxide/metal that are stable under normal conditions. The main goal of this work is investigated Al+Zn_0.5Co_0.5Fe₂O₄ nanothermite effects on the properties of RDX, for the first time. Thus, the effects of the Al+Ni_0.5Co_0.5Fe₂O₄ nanothermite on the RDX properties, such as activation energy, detonation pressure, detonation velocity, and detonation temperature were studied in terms of the molecular dynamic simulations, in this work. The results of the molecular dynamic simulation show that the Al+Ni_0.5Co_0.5Fe₂O₄ nanothermite has high catalytic performance on the RDX, while the activation energy, detonation pressure, and detonation velocity of the Al+Ni_0.5Co_0.5Fe₂O₄+RDX nanocomposite was 43.98, 20.46, and 17.92% lower than that of the pure RDX, respectively. Generally, The activation energy, detonation pressure, detonation velocity, and detonation temperature parameters obtained from the molecular dynamic simulation for the pure RDX changed from 100.76 kJ/mol, 28.94 GPa, 7560.16 m/s, and 2723.62 K to 56.78 kJ/mol, 23.05 GPa, 3217.52, and 6411.26 m/s for the RDX+Al+Zn_0.5Co_0.5Fe₂O₄ nanocomposite, respectively.

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