Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation

Li, Jianxin; Heng, Panpan; Wang, Baoshan; Wang, Bozhou; Liu, Ning; Wang, Xiaocong

doi:10.1016/j.fpc.2022.12.003

Cited by 5 publications

(3 citation statements)

References 61 publications

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“…In Figure 9, the changing trend of the Pareto front shows that the higher the therm efficiency of the boiler, the greater the concentration of nitrogen oxide emissions, which consistent with the conclusion of the qualitative analysis of the mechanism of nitroge oxide emissions [41][42][43][44][45]. The point marked red on the front surface of Pareto was selecte as the operation guidance point.…”

Section: Optimization Of High Load Combustion Regulation Instructions...supporting

confidence: 73%

Optimization of Circulating Fluidized Bed Boiler Combustion Key Control Parameters Based on Machine Learning

et al. 2023

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During the coal-fired circulating fluidized bed unit participation in the peak regulation process of the power grid, the thermal automatic control system assists the operator to adjust the mode focusing on pollutant control and ignoring the economy so that the unit’s operating performance maintains a huge potential for deep mining. The high-dimensional and coupling-related data characteristics of circulating fluidized bed boilers put forward more refined and demanding requirements for combustion optimization analysis and open-loop guidance operation. Therefore, this paper proposes a combustion optimization method that incorporates neighborhood rough set machine learning. This method first reduces the control parameters affecting multi-objective combustion optimization with the neighborhood rough set algorithm that fully considers the correlation of each variable combination and then establishes a multi-objective combustion optimization prediction model by combining the online calculation of boiler thermal efficiency. Finally, the NSGAII algorithm realizes the optimization of the control parameter setting value of the boiler combustion system. The results show that this method reduces the number of control commands involved in combustion optimization adjustment from 26 to 11. At the same time, based on the optimization results obtained by using traditional combustion optimization methods under high, medium, and medium-low load conditions, the boiler thermal efficiency increased by 0.07%, decreased by 0.02%, and increased by 0.55%, respectively, and the nitrogen oxide emission concentration decreased by 5.02 mg/Nm3, 7.77 mg/Nm3, and 7.03 mg/Nm3, respectively. The implementation of this method can help better account for the economy and pollutant discharge of the boiler combustion system during the variable working conditions, guide the operators to adjust the combustion more accurately, and effectively reduce the ineffective energy consumption in the adjustment process. The proposal and application of this method laid the foundation for the construction of smart power plants.

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Section: Optimization Of High Load Combustion Regulation Instructions...supporting

confidence: 73%

Optimization of Circulating Fluidized Bed Boiler Combustion Key Control Parameters Based on Machine Learning

et al. 2023

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“…Recently, we fully reported our theoretical research on the decompositions of BTFT structure, including the initial unimolecular decomposition of BFTF from quantum mechanics calculations and ReaxFF molecular dynamics simulation. Our reactive molecular dynamics simulations showed that NO 2 would be the initial product and further theoretical research confirmed that the decomposition of BFTF starts from the nitro moieties in fluorodinitromethyl groups followed by furoxan ring openings [38, 39].…”

Section: Resultssupporting

confidence: 53%

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Zhou,

Huang,

Zhang

et al. 2024

Propellants Explo Pyrotec

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Trimerizing furoxans are ideal molecular skeletons for the construction of high energetic substances due to their compact structures and high enthalpy of formations. To explore and compare the thermal behaviors of energetic materials with tandem trimerizing furoxan molecular skeleton, we reported the first systematic research on the thermochemical behaviors and decomposition mechanism of 3,4‐bis(3‐fluorodinitromethylfuroxan‐4‐yl)furoxan (BFTF), 3,4‐bis(3‐cyanofurazan)furazan oxide (BCTFO) and benzotrifuroxan (BTF). According to the research results of the DSC‐TG experiments, both the substituted furoxan based energetic compounds (BCTFO and BFTF) exhibited low melting points and complicated thermal decomposition behaviors around 240 °C, while the melting point of unsubstituted furoxan (BTF) was much higher. Their detailed decomposition mechanisms were proposed based on the experimental results through tandem techniques including in‐situ FTIR spectroscopy method and DSC‐TG‐FTIR‐MS quadruple technology, which indicated that the cleavage of substituent would trigger the decompositions of BFTF and the decomposition of trimerizing furoxan skeletons almost synchronous occurrence with substituents in BCTFO. The self‐oxidation‐reduction of the linear and annular trimerizing furoxans lead to similar decomposition fragmented small molecule products.

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“…Our reactive molecular dynamics simulations showed that NO 2 would be the initial product and further theoretical research confirmed that the decomposition of BFTF starts from the nitro moieties in fluorodinitromethyl groups followed by furoxan ring openings. [33][34] BFTF and BCTFO share the same trimerizing furoxan skeleton. Compared with BFTF, BCTFO has no nitro groups but contains cyano groups.…”

Section: Resultsmentioning

confidence: 99%

Thermal Chemistry and Decomposition Behaviors of Energetic Materials with Trimerizing Furoxan Skeleton

Zhou,

Zhang,

Zhai

et al. 2024

Preprint

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Trimerizing furoxans are ideal molecular skeletons for the construction of high energetic substances due to their compact structures and high enthalpy of formations. Herein, we reported the first systematic research on the thermochemical behaviors and decomposition mechanism of energetic trimerizing furoxan structures of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl)furoxan (BFTF), 3,4-bis(3-cyanofurazan)furazan oxide (BCTFO) and benzotrifuroxan (BTF). Both the substituted furoxan based energetic compounds (BCTFO and BFTF) exhibited low melting points and complicated thermal decomposition behaviors, while the melting point of unsubstituted furoxan (BTF) was much higher. Their detailed mechanism were proposed based on the experimental results through in-situ FTIR spectroscopy method and DSC-TG-FTIR-MS quadruple technology, which indicated that the cleavage of substituent would trigger the decompostions of BFTF and the decompostion of trimerizing furoxan skeletons almost synchronous occurrence with substituents in BCTFO. The self-oxidation-reduction of the linear and annular trimerizing furoxans lead to similar decomposition fragmented small molecule products.

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Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation

Cited by 5 publications

References 61 publications

Optimization of Circulating Fluidized Bed Boiler Combustion Key Control Parameters Based on Machine Learning

Optimization of Circulating Fluidized Bed Boiler Combustion Key Control Parameters Based on Machine Learning

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Thermal Chemistry and Decomposition Behaviors of Energetic Materials with Trimerizing Furoxan Skeleton

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