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- W4200465643 abstract "Abstract 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 NO 2 and FOX‐7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO 2 and FOX‐7 bimolecular reaction and the catalytic effect of NO 2 were revealed by three key dissociation paths. It is demonstrated that the NO 2 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, NO 2 ), and reducing intermediates (CO, NH 3 )." @default.
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- W4200465643 date "2021-12-07" @default.
- W4200465643 modified "2023-10-17" @default.
- W4200465643 title "Theoretical study on the thermal dissociation of FOX‐7 promoted by NO 2" @default.
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- W4200465643 doi "https://doi.org/10.1002/qua.26864" @default.
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