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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Proceedings of the C...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Proceedings of the Combustion Institute
Article . 2021 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Authors: Heiko Minwegen; Malte Döntgen; Yann Fenard; Philipp Morsch; Karl Alexander Heufer;

Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Abstract

Abstract As ketene is a crucial intermediate for the high-temperature combustion of oxygenated hydrocarbons in general, an in-depth understanding of its chemistry is a fundamental requirement for the kinetic modeling of bio-based fuels. To gain a profound insight into the decomposition of ketene and subsequent reaction pathways high level ab initio methods were used. DSD-PBEP86/cc-pVTZ level of theory was applied for the geometries and frequencies, while single-point energies were determined at the CCSDT-1a level of theory extrapolated to the basis set limit. The reaction rate parameters for 38 reactions involved in the ketene chemistry including C1 to C4 species like acetylene, ethylene, propyne and allene were computed. For a total of 16 species, the thermochemistry were updated. The calculated rate parameters and the two new species cyclopropenone and 1,4-dioxo-1,3-butadiene were used to update the AramcoMech 3.0 base mechanism, which was then validated against speciation measurements during ketene pyrolysis. A reaction pathway analysis was performed to find the most prominent reactions at the investigated conditions and to discuss the simulation results. A significant improvement in the model’s prediction capability was found when applying the newly calculated reaction rate parameter and thermochemical data.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
13
Top 10%
Average
Top 10%
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