Theoretical investigation of impact sensitivity of nitrogen rich energetic salts

2021 ◽  
pp. 113267
Author(s):  
Gayani N. Pallewela ◽  
Ryan P.A. Bettens
Keyword(s):  
Theoretical Investigation ◽  
Impact Sensitivity ◽  
Energetic Salts

Synthesis and properties of gem-dinitro energetic salts based on 1,2,4-oxadiazole with low impact sensitivity

2021 ◽  
Author(s):  
Tian Lu ◽  
Yuna He ◽  
Jia Song ◽  
Zhengwen Hou ◽  
Hongquan Yin ◽  
...  
Keyword(s):  
Impact Sensitivity ◽  
Energetic Salts

The compounds in this study are insensitive to impact and more energetic than TNT, giving new insights into gem-dinitro-derived compounds.

scholarly journals Comparative Theoretical Studies on a Series of Novel Energetic Salts Composed of 4,8-Dihydrodifurazano[3,4-b,e]pyrazine-based Anions and Ammonium-based Cations

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3213 ◽  
Author(s):  
Binghui Duan ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Xianming Lu ◽  
Hongchang Mo
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Parent Compound ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Derivative Work ◽  
Energetic Salts

4,8-Dihydrodifurazano[3,4-b,e]pyrazine (DFP) is one kind of parent compound for the synthesis of various promising difurazanopyrazine derivatives. In this paper, eleven series of energetic salts composed of 4,8-dihydrodifurazano[3,4-b,e]pyrazine-based anions and ammonium-based cations were designed. Their densities, heats of formation, energetic properties, impact sensitivity, and thermodynamics of formation were studied and compared based on density functional theory and volume-based thermodynamics method. Results show that ammonium and hydroxylammonium salts exhibit higher densities and more excellent detonation performance than guanidinium and triaminoguanidinium salts. Therein, the substitution with electron-withdrawing groups (–NO2, –CH2NF2, –CH2ONO2, –C(NO2)3, –CH2N3) contributes to enhancing the densities, heats of formation, and detonation properties of the title salts, and the substitution of –C(NO2)3 features the best performance. Incorporating N–O oxidation bond to difurazano[3,4-b,e]pyrazine anion gives a rise to the detonation performance of the title salts, while increasing their impact sensitivity meanwhile. Importantly, triaminoguanidinium 4,8-dihydrodifurazano[3,4-b,e]pyrazine (J4) has been successfully synthesized. The experimentally determined density and H50 value of J4 are 1.602 g/cm3 and higher than 112 cm, which are consistent with theoretical values, supporting the reliability of calculation methods. J4 proves to be a thermally stable and energetic explosive with decomposition peak temperature of 216.7 °C, detonation velocity 7732 m/s, and detonation pressure 25.42 GPa, respectively. These results confirm that the derivative work in furazanopyrazine compounds is an effective strategy to design and screen out potential candidates for high-performance energetic salts.

Significance of crystal habit sphericity in the determination of the impact sensitivity of bistetrazole-based energetic salts

CrystEngComm ◽  
2018 ◽  
Vol 20 (38) ◽  
pp. 5718-5725 ◽  
Author(s):  
Sergey V. Bondarchuk
Keyword(s):  
First Principles ◽  
Impact Sensitivity ◽  
Crystal Habit ◽  
First Principles Calculations ◽  
Empirical Function ◽  
Energetic Salts ◽  
The Impact ◽  
Impact Sensitivities

The effect of crystal habit sphericity (Ψ) on impact sensitivity is described quantitatively. The developed empirical function (Ω), which includes five quantities obtained from first-principles calculations, correlates well with the experimentally measured impact sensitivities of 20 crystalline energetic salts based on 5,5′-bistetrazole derivatives.

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