Detonation Performance of Oxygen-rich Trinitromethylsubstituted Pyrazoles: an in-silico Investigation

• Autorzy: Naithani N. , George B. K.

Identyfikatory

DOI

10.22211/cejem/94791

• Języki publikacji: EN

Abstrakty

EN

A new class of high energy molecules was designed and their detonation properties were evaluated using thermo-chemical parameters obtained from quantum chemical calculations at B3LYP/6-31G(d,p) level. The designed molecules exhibited high density, positive oxygen balance and excellent detonation properties. The impact sensitivity of these molecules, in terms of H50 values, was also evaluated from structural correlations. Among these, 3,4,5-tris(trinitromethyl)1H-pyrazol-1-amine (N13) showed the highest detonation pressure (40.67 GPa) and highest detonation velocity (9.17 km/s), though it exhibited high impact sensitive (H50 = 15 cm). Interestingly, 4,5-dinitro-3-(trinitromethyl)-1H-pyrazol-1-amine (N01) (detonation pressure 39.69 GPa; detonation velocity 9.23 km/s) was found to be an ideal high energy molecule with a near zero oxygen balance. The H50 value of N01 was predicted to be 64 cm, which is higher in magnitude, indicating a lower sensitivity than that of the conventionally used RDX (H50 = 26 cm).

Słowa kluczowe

EN

nitropyrazole; aminonitropyrazoles; detonation velocity; detonation pressure; density functional theory; high energy molecules

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2018
• Tom: Vol. 15, no. 4
• Strony: 537--533
• Opis fizyczny: Bibliogr. 47 poz., rys.

Twórcy

autor

Naithani N.

• Analytical and Spectroscopy Division, Analytical Spectroscopy and Ceramic Group, Propellants Polymers Chemicals and Materials Entity, Vikram Sarabhai Space Centre, Thiruvananthapuram-695022, Kerala, India

autor

George B. K.

• Analytical and Spectroscopy Division, Analytical Spectroscopy and Ceramic Group, Propellants Polymers Chemicals and Materials Entity, Vikram Sarabhai Space Centre, Thiruvananthapuram-695022, Kerala, India

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).