Shock tube study of the pyrolysis kinetics of Di- and trimethoxy methane

Döntgen, Malte; Fuller, Mark E.; Peukert, Sebastian; Nativel, Damien; Schulz, Christof; Heufer, Karl Alexander; Goldsmith, C. Franklin

doi:10.1016/j.combustflame.2022.112186

Cited by 5 publications

(3 citation statements)

References 65 publications

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“…As mentioned above, the simulated and experimentally determined , rate coefficients are for the total consumption of 1,3-dioxolane. This includes not only the unimolecular decomposition but also the H-atom abstraction reactions from 1,3-dioxolane, which are known to significantly contribute to the total consumption even for rather low concentrations . To account for other reactions, the total consumption was simulated via the Cantera software package using the most recent chemical kinetic model for 1,3-dioxolane by Wildenberg et al As can be seen in Figure , the total consumption is quite close to the literature data when simulated with the kinetic model.…”

Section: Resultssupporting

confidence: 53%

“…This includes not only the unimolecular decomposition but also the H-atom abstraction reactions from 1,3-dioxolane, which are known to significantly contribute to the total consumption even for rather low concentrations. 41 To account for other reactions, the total consumption was simulated via the Cantera software package 46 using the most recent chemical kinetic model for 1,3-dioxolane by Wildenberg et al 8 As can be seen in Figure 6, the total consumption is quite close to the literature data when simulated with the kinetic model. The change in slope observed in the high-pressure-limit total consumption simulation can be explained by a change of dominating reaction pathways.…”

Section: ■ Results and Discussionmentioning

confidence: 58%

“…During the reaction, the hydrogen atom moves in between the carbon and oxygen atoms, forming a rather elongated triangular transition state structure. This reaction has been reported to be key for the consumption of dimethoxy- and trimethoxymethane and also for 1,3-dioxolane and thus is in the focus of the present rate calculations.…”

Section: Resultsmentioning

confidence: 91%

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Theoretical Investigation of Key Properties of the Pyrolysis of Methyl, Ethyl, and Dimethyl Dioxolane Isomers

2022

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Cyclic acetals are considered as carbon-neutral fuels that can be produced from biomass and renewable electricity. Recent investigations on 1,3-dioxolane, a five-membered cyclic acetal, revealed that unimolecular decomposition through H-atom migration within the ring governs thermal decomposition. For methyl-and ethyl-substituted dioxolane compounds, very limited information on thermodynamic, transport, bond dissociation, and thermal decomposition properties is available. The present study remedies this lack of information by providing these properties for methyl-, ethyl-, and dimethyl-substituted dioxolanes in a systematic manner. While adding substituents to the dioxolane ring has only a minor effect on the bond dissociation energies, the barrier heights for H-atom migration are clearly affected by the position of the substituents. Notably, the corresponding transition states are preferably in the boat ring configuration. However, two of the substituted dioxolanes do not allow for this configuration because of their respective bonding structures, resulting in larger barrier heights. The properties provided here will aid the detailed chemical kinetic modeling of substituted dioxolane combustion chemistry.

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