Comparative Monte Carlo study on magnetic characteristics in β12,χ3 and striped Borophene structures

Physica B Condensed Matter, Год журнала: 2024, Номер 683, С. 415934 - 415934

Опубликована: Апрель 4, 2024

Язык: Английский

Novel Heat-Resistant Energetic Compounds Based on the Pyrazole–Triazole Backbone with Functional Groups

Crystal Growth & Design, Год журнала: 2024, Номер 24(8), С. 3160 - 3169

Опубликована: Апрель 6, 2024

Developing heat-resistant explosives with excellent comprehensive performance is currently a significant challenge. Herein, series of new energetic compounds based on pyrazole and triazole were designed synthesized. Their structures characterized by nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FT-IR), elemental analysis (EA), mass spectrometry (MS), the four ion salts also confirmed single-crystal X-ray diffraction. In light crystal data, theoretical calculations including Hirshfeld surfaces, two-dimensional (2D) fingerprint, interaction region indicator used to explain relationship between their structure, stability, safety studying intermolecular hydrogen bonding stacking methods. thermal behavior detonation have been systematically studied. NBDAT its exhibit density ranging from 1.772 1.901 g cm–3 velocity pressure 8234 8812 m s–1 27.0 31.4 GPa, respectively. Among them, neutral has an 1.851 cm–3, decomposition temperature 354.5 °C, superior performances D = s–1, P 30.5 low sensitivity IS 40 J, FS 360 N, making it promising candidate replace 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) hexanitrostilbene (HNS) as explosives.

Язык: Английский

Improving Interface and Safety Performance of TKX-50 by Copper Stearate

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер unknown, С. 112522 - 112522

Опубликована: Дек. 1, 2024

Язык: Английский