An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7

The Journal of Chemical Physics, Год журнала: 2025, Номер 162(11)

Опубликована: Март 18, 2025

Condensed phase explosives typically contain defects such as voids, bubbles, and pores; this heterogeneity facilitates the formation of hot spots triggers decomposition reaction at low densities. The study thermal mechanisms different densities has thus attracted considerable research interest. Gaining a deeper insight into these would be helpful for elucidating detonation processes explosives. In work, we developed an ab initio neural network potential FOX-7 system using machine learning method. Extensive large-scale (1008 atoms) long-duration (nanosecond timescale) deep molecular dynamics simulations were performed to investigate effect density on mechanism. results indicate that initial pathway is cleavage C–NO2 bond densities, while frequency decreases higher density. Increasing significantly increases rate during final products. However, it leads decrease in released heat minimal impact temperature. addition, by analyzing trajectories conducting quantum chemical calculations, identified two lower-barrier production pathways produce CO2 N2.

Язык: Английский

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Synthesis of 4-Nitroisoxazole-Based Energetic Materials

Organic Letters, Год журнала: 2025, Номер unknown

Опубликована: Апрель 1, 2025

A set of novel biheterocyclic energetic materials incorporating the 4-nitroisoxazole scaffold was synthesized. Thus, prepared species demonstrated excellent thermal stability (181–244 °C), good densities (1.71–1.74 g·cm–3), and detonation velocities (7.6–8.3 km s–1), while retaining insensitivity to friction. To best our knowledge, this is first example an incorporation into structure high-energy materials.

Язык: Английский

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Expanding the π -conjugate structures: Synthesis of High-Energy and Insensitive Tricyclic Fused Energetic Material

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139551 - 139551

Опубликована: Авг. 8, 2024

Язык: Английский

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Synthesis and Properties of Thermostable Energetic Benzotriazines

The Journal of Organic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 20, 2024

In an effort to balance energy and molecular stability effectively, several energetic compounds (

Язык: Английский

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