Fuel and Combustion

Fuel and Combustion

Detonation performance of RDX+Al+Zn0.5Co0.5Fe2O4 nanocomposite predicted from reactive molecular dynamics simulations

Document Type : Original Article

Author
Esmaeil Ayoman
Nanotechnology,
10.22034/jfnc.2024.479695.1410
Abstract
Nanothermites have a promising study in industry due to their fast reaction rate, high energy release efficiency, and significantly enhanced detonation performance. Single-metal oxides have been extensively considered as nanothermite oxidants but are poorly compatible with the acidic components of solid propellants, which highlights the need for better alternatives. Compared with single-metal oxides, composite metal oxides feature certain unique properties including special spatial structures, acid/base resistance, abundant lattice defects, outstanding catalytic performance, and high heat release in the thermite reaction that may have unexpected effects on the performance of the related energetic nanocomposites. The main goal of this work is investigated Al+Zn0.5Co0.5Fe2O4 nanothermite effects on the properties of RDX, for the first time. Thus, in this study explore the influence of Al+Zn0.5Co0.5Fe2O4 nanothermite on the detonation properties of hexogen (RDX) which is one of the most common energetic materials based on reactive force field molecular dynamics simulation.  The results showed that, the presence of Al+Zn0.5Co0.5Fe2O4 nanothermite significantly reduces the activation energy, detonation pressure, and detonation velocity RDX because it is leading to less gas products formation. However, the detonation temperature for RDX+Al+Zn0.5Co0.5Fe2O4 nanocomposite is higher than that for pure RDX because of high energy release while forming Al+Zn0.5Co0.5Fe2O4 nanothermite products. The activation energy, detonation pressure, detonation velocity, and detonation temperature 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 65.50 kJ/mol, 27.14 GPa, 3138.51, and 7389.74 m/s for the RDX+Al+Zn0.5Co0.5Fe2O4 nanocomposite, respectively.
 

Highlights

در این پژوهش، از روش شبیه‌سازی MD برای بررسی و ارزیابی اثرات نانوترمیت Al+Zn0.5Co0.5Fe2O4 بر عملکرد انفجاری ترکیب RDX استفاده شد. پارامترهایی مانند Ea و حالت CJ برای ترکیب RDX خالص و نانوکامپوزیت RDX+Al+Zn0.5Co0.5Fe2O4، تحت شرایط مختلف تجزیه‌وتحلیل شدند. فعالیت کاتالیزوری بالای نانوترمیت Al+Zn0.5Co0.5Fe2O4 بر عملکرد ترکیب RDX به‌خوبی توسط شبیه‌سازی‌های MD مشخص شد. علاوه بر این، مشخص شد که پارامترهای PCJ و DCJ برای نانوکامپوزیت RDX+Al+Zn0.5Co0.5Fe2O4  کاملاً محترق شده در مقایسه با ترکیب RDX خالص کم­تر هستند؛ درحالی‌که پارامتر TCJ نانوکامپوزیت­ها نسبت به ترکیب RDX خالص بالاتر است. این تغییرات احتمالاً به‌دلیل اثرات نانوترمیت Al+Zn0.5Co0.5Fe2O4 بر مکانیسم انتقال حرارت و جرم است. با توجه به این نتایج، نانوکامپوزیت RDX+Al+Zn0.5Co0.5Fe2O4 قابل کاربرد به‌جای مواد منفجره اولیه نظیر آزید سرب است.

 

Keywords
Al+Zn0.5Co0.5Fe2O4 nanothermite
RDX+Al+Zn0.5Co0.5Fe2O4 nanocomposite
molecular dynamics simulation
activation energy
and Chapman−Jouguet

Subjects

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