A Shock-Tube and Chemical Kinetics Model Investigation Encompassing all Five Pentene Isomers. (1st September 2022)

• Record Type: Journal Article
• Authors: Grégoire, Claire M.; Westbrook, Charles K.; Mathieu, Olivier; Cooper, Sean P.; Alturaifi, Sulaiman A.; Petersen, Eric L.
• Is Part Of: Fuel. Volume 323(2022)
• Publication Date: 2022-09-01
• Subjects: Pentene Isomers -- Shock Tube -- Species Time History -- Chemical Kinetics Modeling; Fuel -- Periodicals; Coal -- Periodicals; Coal; Fuel; Periodicals; 662.6
• DOI: 10.1016/j.fuel.2022.124223
• Languages: English
• ISSNs: 0016-2361

Abstract

Highlights: New H2 O and CO time-history measurements for three pentene isomers. Continuing effort to complete combustion experiments to the full group of C5 olefin. Chemical kinetics model investigation using up to 9 detailed mechanisms. First paper intending to validate models against all the C5 olefins' chemistry. Models' performance discussed with error scores on species' induction delays. Abstract: Kinetic treatment of the full group of C5 olefins is presented with new measurements on 1-pentene (1-C5 H10 ), 2-pentene (2-C5 H10 ), and 3-Methyl-1-Butene (3M1B) combined with recently published data obtained at similar conditions from our group on 2-Methyl-2-Butene (2M2B) and 2-Methyl-1-Butene (2M1B). This extensive experimental database contains carbon monoxide and water time-history profiles, along with their measured CO and H2 O induction delay times. The oxidation of the five pentene isomers was carried out at three equivalence ratios (0.5, 1.0, and 2.0) in mixtures highly diluted in 99.5% Helium-Argon. The experiments were performed for temperatures ranging from 1400 to 1900 K at near-atmospheric pressure. A unique comparison of the complete set of pentene isomers permits the understanding of the C=C double bond position and branching impacts on combustion properties, using the chemical kinetics mechanism of both linear and branched structures. The impact of the C = C double bond location – either the 1–2 or 2–3 bond site – is described using the linear molecules 1-C5 H10 and 2-C5 H10 . Species induction delay times were measured for the five isomers for each equivalence ratio investigated. Results showed noticeable differences between isomers, with the induction delay time results for 3M1B being the shortest, closely followed by 2-C5 H10, 1-C5 H10, and then after a large leap in decreasing reactivity, by 2M2B and 2M1B. Numerical predictions using up to 9 models available in the literature were performed. An error score function was used to evaluate the properties of the pentene isomer models in the current literature.