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Article Dans Une Revue Proceedings of the Combustion Institute Année : 2022

Solving the riddle of the high-temperature chemistry of 1,3-dioxolane

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Résumé

This paper describes the improvement of the high-temperature chemistry of the 1,3-dioxolane model. New experiments, measured in a shock tube at the chair of High Pressure Gas Dynamics, are shown for 20 and 40 bar for ϕ = 0.5 and 2.0 with a dilution of 6 and 27, respectively, and also for in-air-like stoichiometric conditions. An already existing mechanism for 1,3-dioxolane is not able to reproduce these new experiments, therefore raising the need for improvements. The old model was mainly based on analogies, which are now replaced by quantum chemical calculations and new reaction pathways are included, revealing the rather unique combustion behavior of 1,3-dioxolane. Among these changes are ab-initio rate parameters for the H-atom abstraction reactions, the ring-opening reactions and the subsequent decomposition of the produced linear intermediates and a new important unimolecular reaction. Furthermore, the low-temperature chemistry of linear intermediates of 1,3-dioxolane was added to the mechanism, which turned out to be of critical importance even at high temperatures. To highlight the effect of each modification to the mechanism the new results from the quantum mechanical calculations and the additionally considered pathways are included and discussed in a step-wise manner. In the end, a new mechanism is presented that is able to reproduce all currently available shock tube experiments.
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Dates et versions

hal-03936057 , version 1 (12-01-2023)

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Alina Wildenberg, Malte Döntgen, Indu Sekhar Roy, Can Huang, Benoîte Lefort, et al.. Solving the riddle of the high-temperature chemistry of 1,3-dioxolane. Proceedings of the Combustion Institute, 2022, 12 (2), pp.578. ⟨10.1016/j.proci.2022.07.194⟩. ⟨hal-03936057⟩
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