Jiang, H.; Jiao, Q.; Zhang, C. Polymorph Dependent Initial Thermal Decay Mechanism of 1,1-Diamino-2,2-Dinitroethylene (FOX-7). Preprints2023, 2023070197. https://doi.org/10.20944/preprints202307.0197.v1
APA Style
Jiang, H., Jiao, Q., & Zhang, C. (2023). Polymorph Dependent Initial Thermal Decay Mechanism of 1,1-Diamino-2,2-Dinitroethylene (FOX-7). Preprints. https://doi.org/10.20944/preprints202307.0197.v1
Chicago/Turabian Style
Jiang, H., Qingjie Jiao and Chaoyang Zhang. 2023 "Polymorph Dependent Initial Thermal Decay Mechanism of 1,1-Diamino-2,2-Dinitroethylene (FOX-7)" Preprints. https://doi.org/10.20944/preprints202307.0197.v1
Abstract
A self-consistent charge density-functional tight-binding method combined with molecular dynamics simulations is employed to reveal the effect of polymorph on the thermal decomposition stability of 1,1-Diamino-2,2-Dinitroethylene (FOX-7). Two types of heating, constant temperature heating and temperature-programmed heating, are adopted. Potential evolution indicates that γ-FOX-7 possesses the lowest thermal stability, as it is closer to the decomposition state. Crystal form has an important influence on the thermal decomposition of FOX-7, resulting in different decomposition rates and initial reactions. In general, β- and γ-FOX-7 always decompose more completely than α-FOX-7. This work emphases the importance of polymorph dependent initial decay of an energetic polymorphic compound once heated in a volume constrained condition.
Chemistry and Materials Science, Materials Science and Technology
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