Experimental and chemical kinetic modeling study of trimethoxy methane combustion

Döntgen, Malte; Eckart, Sven; Fritsche, Chris; Krause, Hartmut; Heufer, Karl Alexander

doi:10.1016/j.proci.2022.09.023

Cited by 3 publications

(2 citation statements)

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Section: Computational Methodologymentioning

confidence: 99%

“…In addition to the LJ diameter σ and well depth ε, the dipole moments and polarizabilities were predicted, since these are typically used to estimate the transport properties for, e.g., flame simulations. 37 Both the dipole moments and polarizabilities of all compounds were obtained at the HF/aug-cc-pVDZ level of theory. Above, the 6-31G* basis set was used for the RESP partial charge calculations, but this basis set appeared to be too small to provide sufficiently converged dipole moments and polarizabilities.…”

Section: ■ Computational Methodologymentioning

confidence: 99%

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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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Section: Computational Methodologymentioning

confidence: 99%

Section: ■ Computational Methodologymentioning

confidence: 99%