scholarly journals Theoretical study on the thermal dissociation of FOX‐7 promoted by NO 2

2021 ◽  
Author(s):  
Qiong Zhu ◽  
Panwang Zhou ◽  
Jianyong Liu ◽  
Shuhui Yin
Keyword(s):  
Theoretical Study ◽  
Thermal Dissociation

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A: Si, Ge, Sn, Pb).

ChemInform ◽  
2004 ◽  
Vol 35 (32) ◽  
Author(s):  
Gabriel Merino ◽  
Sigfrido Escalante ◽  
Alberto Vela
Keyword(s):  
Theoretical Study ◽  
Thermal Dissociation ◽  
Dissociation Mechanism

Theoretical Study of the Thermal Dissociation Mechanism of AH4(A = Si, Ge, Sn, Pb)

2004 ◽  
Vol 108 (22) ◽  
pp. 4909-4915 ◽  
Author(s):  
Gabriel Merino ◽  
Sigfrido Escalante ◽  
Alberto Vela
Keyword(s):  
Theoretical Study ◽  
Thermal Dissociation ◽  
Dissociation Mechanism

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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