Modelling of acetaldehyde and acetic acid combustion

Despite the beneficial impact of biofuels on most regulated pollutants and carbon dioxide emissions, their combustion results in the generation of undesired pollutants, such as acetaldehyde and acetic acid. To better understand the chemistry of these species, detailed chemical kinetic models derivin...

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Published in:	Combustion theory and modelling Vol. 27; no. 4; pp. 536 - 557
Main Authors:	Wako, Fekadu Mosisa, Pio, Gianmaria, Salzano, Ernesto
Format:	Journal Article
Language:	English
Published:	Abingdon Taylor & Francis 07.06.2023 Taylor & Francis Ltd
Subjects:	Acetaldehyde Acetic acid Acids Algorithms Biofuels Carbon dioxide Chemistry Combustion Delay time Ignition ignition delay times kinetic modelling laminar burning velocity Mathematical models Pollutants
ISSN:	1364-7830, 1741-3559
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Abstract	Despite the beneficial impact of biofuels on most regulated pollutants and carbon dioxide emissions, their combustion results in the generation of undesired pollutants, such as acetaldehyde and acetic acid. To better understand the chemistry of these species, detailed chemical kinetic models deriving from two alternative strategies for mechanism generation were developed and validated against available data. The first model represents a semi-lumped mechanism comprising 89 species and 366 reactions, whereas the latter is automatically generated to aggregate elemental steps based on a rate-based algorithm, and it contains 541 species and 27,334 reactions. Under the studied conditions, the two kinetic models fairly predicted ignition delay times and laminar burning velocity data of acetic acid and acetaldehyde. Few discrepancies were observed for ignition delay time at temperatures lower than 1300 K. However, the overall agreement between experimental measurements and numerical estimations allowed for the use of the two kinetic models to unravel the chemistry of the investigated species. Highlights Identification of key primary reactions for acetic acid and acetaldehyde Integration of an existing kinetic mechanism with selected reactions Development of a detailed kinetic mechanism through an automated algorithm Comparison of experimental and numerical data for overall reactivity Analysis of the chemistry of acetic acid and acetaldehyde
AbstractList	Despite the beneficial impact of biofuels on most regulated pollutants and carbon dioxide emissions, their combustion results in the generation of undesired pollutants, such as acetaldehyde and acetic acid. To better understand the chemistry of these species, detailed chemical kinetic models deriving from two alternative strategies for mechanism generation were developed and validated against available data. The first model represents a semi-lumped mechanism comprising 89 species and 366 reactions, whereas the latter is automatically generated to aggregate elemental steps based on a rate-based algorithm, and it contains 541 species and 27,334 reactions. Under the studied conditions, the two kinetic models fairly predicted ignition delay times and laminar burning velocity data of acetic acid and acetaldehyde. Few discrepancies were observed for ignition delay time at temperatures lower than 1300 K. However, the overall agreement between experimental measurements and numerical estimations allowed for the use of the two kinetic models to unravel the chemistry of the investigated species. Highlights Identification of key primary reactions for acetic acid and acetaldehyde Integration of an existing kinetic mechanism with selected reactions Development of a detailed kinetic mechanism through an automated algorithm Comparison of experimental and numerical data for overall reactivity Analysis of the chemistry of acetic acid and acetaldehyde Despite the beneficial impact of biofuels on most regulated pollutants and carbon dioxide emissions, their combustion results in the generation of undesired pollutants, such as acetaldehyde and acetic acid. To better understand the chemistry of these species, detailed chemical kinetic models deriving from two alternative strategies for mechanism generation were developed and validated against available data. The first model represents a semi-lumped mechanism comprising 89 species and 366 reactions, whereas the latter is automatically generated to aggregate elemental steps based on a rate-based algorithm, and it contains 541 species and 27,334 reactions. Under the studied conditions, the two kinetic models fairly predicted ignition delay times and laminar burning velocity data of acetic acid and acetaldehyde. Few discrepancies were observed for ignition delay time at temperatures lower than 1300 K. However, the overall agreement between experimental measurements and numerical estimations allowed for the use of the two kinetic models to unravel the chemistry of the investigated species.HighlightsIdentification of key primary reactions for acetic acid and acetaldehydeIntegration of an existing kinetic mechanism with selected reactionsDevelopment of a detailed kinetic mechanism through an automated algorithmComparison of experimental and numerical data for overall reactivityAnalysis of the chemistry of acetic acid and acetaldehyde
Author	Pio, Gianmaria Salzano, Ernesto Wako, Fekadu Mosisa
Author_xml	– sequence: 1 givenname: Fekadu Mosisa surname: Wako fullname: Wako, Fekadu Mosisa organization: Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali, Università degli studi di Bologna – sequence: 2 givenname: Gianmaria orcidid: 0000-0002-0770-1710 surname: Pio fullname: Pio, Gianmaria email: gianmaria.pio@unibo.it organization: Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali, Università degli studi di Bologna – sequence: 3 givenname: Ernesto orcidid: 0000-0002-3238-2491 surname: Salzano fullname: Salzano, Ernesto organization: Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali, Università degli studi di Bologna
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SubjectTerms	Acetaldehyde Acetic acid Acids Algorithms Biofuels Carbon dioxide Chemistry Combustion Delay time Ignition ignition delay times kinetic modelling laminar burning velocity Mathematical models Pollutants
Title	Modelling of acetaldehyde and acetic acid combustion
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