Reaction mechanism of hydrogen peroxide enhancing detonation performance in the host-guest structure of CL-20 by reactive molecular dynamics simulations

Sha, Yu; Zhang, Xiaobing

doi:10.1016/j.vacuum.2023.111929

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Cited by 3 publications

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Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations

Zhang,

Qin,

Meng

et al. 2024

J Therm Anal Calorim

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Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations

Zhang,

Qin,

Meng

et al. 2024

J Therm Anal Calorim

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Exploring pyrolysis characteristics and combustion mechanism of polypropylene dust via experiments and molecular dynamic simulation

Zhang,

Meng,

Sang

et al. 2025

Journal of Analytical and Applied Pyrolysis

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Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: Insights from reactive molecular simulations

Zhang,

Qin,

Meng

et al. 2024

Preprint

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To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric (TG) and Reactive forcefield (ReaxFF) simulation were conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperatures (1000-3500 K), as well as the reaction path, main products, and decomposition mechanism. The main decomposition products of NC/AZDEGDN by ReaxFF-MD were N2, H2, NH3, H2O, CO2, and NO2, and the main generation pathways were summarized and verified by radial distribution function. The addition of AZDEGDN decreased the activation energy of NC, and accelerated the decomposition of NC. Some molecules and fragments decomposed from AZDEGDN reacted with the intermediates of NC molecular chains, and promoted the decomposition of NC. Meanwhile, NO2 decomposed from NC acted on AZDEGDN molecules to accelerate the decomposition of AZDEGDN. This study provides atomic insights into the decomposition process of NC/AZDEGDN, which may be helpful for further research on the reaction mechanism of energetic fuels.

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Reaction mechanism of hydrogen peroxide enhancing detonation performance in the host-guest structure of CL-20 by reactive molecular dynamics simulations

Cited by 3 publications

References 41 publications

Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations

Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations

Exploring pyrolysis characteristics and combustion mechanism of polypropylene dust via experiments and molecular dynamic simulation

Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: Insights from reactive molecular simulations

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