Computational assessment of nitrogen-rich peracids: a family of peroxide-based energetic materials

Parbat, Papiya; Devi, Alka; Ghule, Vikas D.

doi:10.1039/c7ra02201h

Cited by 7 publications

(4 citation statements)

References 44 publications

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“…22 The density functional theory (DFT), especially the B3PW91/6-31G(d,p) method which is proved to be a reliable and efficient tool for structure optimization and energy prediction, has been used in the present work. [23][24][25][26][27] The computational methods and equations used in prediction of energetic properties are similar to our previous studies [25][26][27][28][29][30] and have been summarized in the Supplementary Information.…”

Section: Computationalmentioning

confidence: 92%

Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

Nirwan

Ghule

2018

J Chem Sci

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The computational design of energetic salts based on 3,6,7-triamino-7H-[1,2,4]triazolo[4,3b][1,2,4]triazol-2-ium (cation A) and 3,7-diamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium (cation B) is described. Selective energetic anions have been combined with these cations to tune the performance parameters. All the designed salts (A1-11 and B1-11) exhibited reasonable densities ranging from 1.54 to 1.85 g/cm 3 , and positive heats of formation between 301 kJ/mol and 854 kJ/mol. The detonation properties for the A1-11 and B1-11 salts were computed using Kamlet-Jacobs method, and the corresponding values were found in the ranges of 6.12 km/s to 8.79 km/s and 15.12 GPa to 34.84 GPa. Admirable energetic performance and reasonable sensitivity indicate A4 and B4 as promising energetic salts.

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Section: Computationalmentioning

confidence: 92%

Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

Nirwan

Ghule

2018

J Chem Sci

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“…Heats of formation (HOF) is an indicator of energy content, which plays an important role in predicting the detonation characteristics of high-energy materials. [22][23][24][25]…”

Section: Heats Of Formationmentioning

confidence: 99%

Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

Jin

Liu

Zhou

et al. 2021

Preprint

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In this study, we design a series of bridged energetic compounds based on pyrazolo[3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol−1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which significantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s−1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

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“…Heats of formation (HOF) is an indicator of energy content, which plays an important role in predicting the detonation characteristics of high-energy materials. [22][23][24][25] Table 2 shows necessary data for the calculation of the HOF values, including total energies (E 0 ), thermal corrections (H T ), zero-point energies (ZPEs), molecular properties, and HOF (ΔH f ) of the designed compounds. The gas-phase and solid-phase HOFs are expressed as ΔH f,gas and ΔH f,solid , respectively.…”

Section: Heats Of Formationmentioning

confidence: 99%

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

et al. 2021

View full text Add to dashboard Cite

In this study, we design a series of bridged energetic compounds based on pyrazolo [3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol −1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which signi cantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s −1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

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Computational assessment of nitrogen-rich peracids: a family of peroxide-based energetic materials

Abstract: Nitrogen-rich 5- and 6-membered compounds substituted with nitro and peracid groups were designed and investigated using density functional theory (DFT).

Cited by 7 publications

References 44 publications

Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

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