Multichannel Gas-Phase Unimolecular Decomposition Reaction of C5-Perfluorinated Ketone, C5-PFK: Theoretical Kinetics Studies

Zokaie, Meymanat; Saheb, Vahid

doi:10.1007/s11090-022-10255-1

Cited by 2 publications

(2 citation statements)

References 26 publications

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“…1 Scholars at home and abroad attempted to find an alternative to SF 6 gas that can be used as a new type of gaseous insulating medium. [2][3][4] Years of research on SF 6 gas mixtures has shown that binary insulating gas mixtures obtained by mixing SF 6 with nitrogen (N 2 ), which is inexpensive and also chemically stable, are among the most promising substitutes for SF 6 insulating gases for a relatively short period. 5 The use of the SF 6 /N 2 gas mixture with an appropriate mixing ratio as an insulating gas ARTICLE pubs.aip.org/aip/adv medium can significantly reduce the dependence on SF 6 gas and thus reduce the emissions, which is indispensable for responding to the "dual-carbon" target and energy saving and emission reduction.…”

Section: Introductionmentioning

confidence: 99%

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Chen,

Zeng,

Xiao

et al. 2024

AIP Advances

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Currently, China is using the SF6/N2 gas mixture to gradually replace SF6 in GIS and other equipment. However, gas-insulated equipment will inevitably have local overheating faults. The SF6/N2 gas mixture will decompose to some extent at high temperatures. Impurities such as moisture in the equipment can affect this decomposition process. At present, there are fewer studies on the moisture content of the superheated decomposition of the SF6/N2 gas mixture. Therefore, this paper carries out the SF6/N2 mixed gas superheat decomposition experiment on the constructed superheat decomposition simulation experiment platform. By changing the content of trace water, the influence of trace water on the decomposition of the SF6/N2 mixed gas insulation medium with superheat failure was initially investigated. It is found that trace H2O will promote the generation of SF6 characteristic decomposition products, especially for the generation of SO2F2. The generation of SO2 in the product is the largest, and its generation process needs the full participation of H2O. In addition, the addition of trace water will also improve the yield of nitrogen-containing products NO and NO2, and under the experimental conditions of this paper, by adding the microwater, the yield reaches 100–300 µl/l. The reaction mechanism of H2O decomposition and combining with N atoms to generate NO and NO2 at high temperatures was analyzed in this paper. The thermodynamic properties of the main reaction paths and the equilibrium constants were calculated based on the density functional theory, which provided theoretical references for the further study of the mechanism of SF6/N2 superheated decomposition.

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Section: Introductionmentioning

confidence: 99%

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Chen,

Zeng,

Xiao

et al. 2024

AIP Advances

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“…They determined the main production regions of SO 2 F 2 , SO 2 and so on under discharge conditions [15]. However, the accuracy of quantum chemical calculations and transition state searches is inseparable from the choice of the functional, basis set, and researchers' assumptions on the way of reaction [16]; the generation of some products may correspond to multiple pathways, and multiple transition states and intermediates may exist on the same pathway [17], which makes it difficult to analyze the reaction mechanism. In addition, the above method of DFT calculations cannot probe the influence of temperature on the reaction, nor can it simulate the dynamic development process of a complex system where multiple molecules coexist.…”

Section: Introductionmentioning

confidence: 99%

Reactive molecular dynamics simulations on the pyrolysis of SF₆

Zeng

Zhang

et al. 2023

J. Phys. D: Appl. Phys.

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There are occasionally partial over-thermal faults in gas-insulated equipment inducing SF6 insulating medium to dissociate. It remains unclear at the atomic scale how this chemically stable gas pyrolyzes at high temperatures. Up to now, there is a lack of micro-level investigations on the molecular behavior of SF6 at high temperatures. Especially, it needs an effective force field to characterize the evolution of the reactions involving SF6 and low-fluorine sulfides. The paper aims to fill the gap in this field by performing reactive molecular dynamics (MD) simulations. In this work, MD simulations were carried out on a system consisting of more than 100 SF6 molecules using a new developed reactive force field (ReaxFF). The dissociation of SF6 and the subsequent reactions involving low-fluorine sulfides at high temperatures were simulated. The variation of all species in the system were recorded to investigate the effects of the temperature and pressure on the pyrolysis process. The obtained data was then used to establish the relationship between the reaction rate and temperature, thereby formulating Arrhenius law. Moreover, the trajectories of SF6 and other species were observed at the atomic level. Snapshots of key frames during the reaction helped us to explore the interaction mechanism of free F atoms with SF6 molecules and SF5 fragments. It was found that the early dissociation of SF6 mainly comes from the thermal vibrations of the molecule itself, while the later decomposition of SF6, SF5 and others is related to high-speed collisions by F atoms. This work contributes to the understanding of the mechanism of SF6 pyrolysis and lays a foundation for more MD investigations.

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Multichannel Gas-Phase Unimolecular Decomposition Reaction of C5-Perfluorinated Ketone, C5-PFK: Theoretical Kinetics Studies

Cited by 2 publications

References 26 publications

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Reactive molecular dynamics simulations on the pyrolysis of SF₆

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Multichannel Gas-Phase Unimolecular Decomposition Reaction of C5-Perfluorinated Ketone, C5-PFK: Theoretical Kinetics Studies

Cited by 2 publications

References 26 publications

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Influence of microwater on the decomposition of SF6/N2 gas mixture insulating media in overheating faults

Reactive molecular dynamics simulations on the pyrolysis of SF6

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Reactive molecular dynamics simulations on the pyrolysis of SF₆