Anisotropic Shock Response of 3,4-Dinitropyrazole Revealed by First-Principles Calculations

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 13, 2025

DNP (3,4-dinitropyrazole) has attracted much interest due to its promising melting characteristics and high detonation performances, such as low point, density, velocity, sensitivity. In this work, first-principles molecular dynamics (MD) simulations were performed investigate the anisotropic shock response of in conjunction with multiscale technique (MSST). The initial decomposition mechanism was revealed through evolution chemical reaction product analysis. Independent gradients based on Hirshfeld partition (IGMH) method showed that van der Waals forces mainly exist between layered structures. Chemical analyses four major reactions for molecule. At different velocities, molecules (1¯01) more inclined undergo H dissociation reactions, whereas (1¯01¯) nitro-dissociation reactions. Product analysis faster earlier completely disappeared. Furthermore, N2 CO2 produced by ring-opening reaction, their numbers higher than (1¯01¯), indicating easy occur (1¯01). occurred (1¯01), suggesting decomposable (1¯01¯). fitting results state equation theoretical pressures are close experimental value. These could help increase understanding shock-induced anisotropy energetic materials.

Language: Английский

---

Design, synthesis, and properties of melt-cast explosive carriers: a review

Journal of Materials Science, Journal Year: 2024, Volume and Issue: 59(31), P. 14172 - 14184

Published: July 28, 2024

Language: Английский

---

The new dual anions solvent-free nickel complex based on the pyridine-4-carbohydrazide ligand

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(29), P. 12873 - 12876

Published: Jan. 1, 2024

The first dual anion nickel complex has been prepared, and its structure properties were studied. This possessed excellent detonation performance ( D = 6350 m s −1 P 16.7 GPa) insensitivity (IS 40 J FS 360 N).

Language: Английский

---

Alkylation of low eutectic energy-containing carrier molecules: Design and synthesis

Molecular Crystals and Liquid Crystals, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 15

Published: Nov. 8, 2024

A novel low eutectic energy-carrying carrier molecule has been developed that satisfies three criteria: intrinsic energy, effective lowering of the melting point other carriers, and a wide range thermal stability. In this study, two new compounds, APAD1 APAD2, were synthesized by alkylation molecular side groups their structures confirmed FT-IR, NMR, XRD. The points APAD2 117 °C 97 °C, respectively, decomposition temperatures 266 242 which significantly lower compared to DATNEB. This method extends synthesis molecules for composite casting.

Language: Английский

---

Synthesis of 2-(3,5-Dinitrophenyl)-5-(trinitromethyl)-1,3,4-oxadiazole

The Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

The trinitromethyl group plays a crucial role in the energetic material industry due to its high oxygen balance and properties. This study focuses on synthesis of dinitrophenyl-substituted trinitromethyl-1,3,4-oxadiazole. introduction dinitrophenyl groups trinitromethyl-1,3,4-oxadiazole aims improve stability against heat-induced decomposition, critical factor ensuring safe reliable performance materials. Consequently, 2-(3,5-dinitrophenyl)-5-(trinitromethyl)-1,3,4-oxadiazole (6) was designed synthesized. Compound 6 exhibited remarkable thermal decomposition temperature 117 °C, surpassing that all other 1,3,4-oxadiazoles bearing group. research highlights incorporation ring elevate attached 1,3,4-oxadiazole ring, thereby presenting novel strategies for enhancing these compounds.

Language: Английский

---