Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions

Chen, Jintao; Liu, Mingxia; Zhu, Yuxiang; Jin, Kai-Ru; Tian, Zhen‐Yu; Yang, Lijun; Zhou, Chong-Wen

doi:10.1016/j.jppr.2023.02.001

Cited by 1 publication

(4 citation statements)

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“…The following two chemical kinetics mechanisms are available for NBD pyrolysis in the literature: the Jin et al [8] model, which contains 263 species and 1255 reactions, and Wang et al [21], who developed a model for QC that includes NBD in its sub-mechanism (397 species and 1522 reactions). However, the oxidation reactions for NBD have only been studied in Chen et al [9], which is part of a continuing effort from the pyrolysis mechanism presented in Jin et al [8]. The NBD H-atom abstraction and related decomposition reactions obtained via ab-initio calculations in Chen et al are not sufficient to perform numerical simulations on the new CO time-history results herein, since it does not include the reaction pathways between the NBD fragments and CO. To this end, the NUIGMech 1.1 detailed kinetics mechanism from El-Sabor Mohamed et al [22] was used as a fundamental base for the hydrocarbon fuels (C1-C7), to which the pyrolysis and oxidation reactions for NBD were added [8,9].…”

Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

“…However, the oxidation reactions for NBD have only been studied in Chen et al [9], which is part of a continuing effort from the pyrolysis mechanism presented in Jin et al [8]. The NBD H-atom abstraction and related decomposition reactions obtained via ab-initio calculations in Chen et al are not sufficient to perform numerical simulations on the new CO time-history results herein, since it does not include the reaction pathways between the NBD fragments and CO. To this end, the NUIGMech 1.1 detailed kinetics mechanism from El-Sabor Mohamed et al [22] was used as a fundamental base for the hydrocarbon fuels (C1-C7), to which the pyrolysis and oxidation reactions for NBD were added [8,9]. The implementation of the NBD pyrolysis sub-mechanism in NUIGMech 1.1 has been carried out carefully, as follows:…”

Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

“…Illustration of the chemical kinetics mechanism adapted from Chen et al [9] for NBD dation, H-atm abstraction, and related radical decomposition reactions.…”

Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

“…NBD oxidation was recently investigated theoretically by Chen et al [9], focusing on H-atom abstraction and related radical decomposition reactions using ab-initio calculations. No gas-phase ignition data exist in the literature regarding the presence of NBD in hydrogen and methane mixtures.…”

Section: Introductionmentioning

confidence: 99%

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An Experimental and Detailed Kinetics Modeling Study of Norbornadiene in Hydrogen and Methane Mixtures: Ignition Delay Time and Spectroscopic CO Measurements

Sandberg,

Grégoire,

Mohr

et al. 2023

Energies

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High-energy-density compounds such as norbornadiene (NBD) are being considered as potential cost-effective fuel additives, or partial replacements, for high-speed propulsion applications. To assess the ability of NBD to influence basic fuel reactivity enhancement and to build a database for developing future NBD kinetics models, ignition delay times were measured in two shock-tube facilities at Texas A&M University for H2/O2, CH4/O2, H2/NBD/O2, and CH4/NBD/O2 mixtures (ϕ = 1) that were highly diluted in argon. The reflected-shock temperatures ranged from 1014 to 2227 K, and the reflected-shock pressures remained near 1 atm for all of the experiments, apart from the hydrogen mixtures, which were also tested near 7 atm, targeting the second-explosion limit. The molar concentrations of NBD were supplemented to the baseline mixtures representing 1–2% of the fuel by volume. A chemiluminescence diagnostic was used to track the time history of excited hydroxyl radical (OH*) emission, which was used to define the ignition delay time at the sidewall location. Spectroscopic CO data were also obtained using a tunable quantum cascade laser to complement both the ignition and the chemiluminescence data. The CH4/O2 mixtures containing NBD demonstrated reduced ignition delay times, with a pronounced effect at lower temperatures. Conversely, this additive increased the ignition delay time dramatically in the H2/O2 mixture, which was attributed to changes in the fundamental chemistry with the introduction of molecules containing carbon bonds, which require stronger activation energies for ignition. Correlations were developed to predict the ignition delay time, which depends on species concentration, temperature, and pressure. Additionally, one tentative mechanism was tested, combining base chemistry from NUIGMech 1.1 with pyrolysis and oxidation reactions for NBD using the recent efforts from experimental and theoretical literature studies. The numerical predictions show that the rapid decomposition of NBD provides a pool of active H-radicals, significantly increasing the reactivity of methane. This study represents the first set of gas-phase ignition and CO time-history data measured in a shock tube for hydrogen and methane mixtures containing the additive NBD.

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Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

“…Illustration of the chemical kinetics mechanism adapted from Chen et al [9] for NBD dation, H-atm abstraction, and related radical decomposition reactions.…”

Section: Detailed Kinetics Mechanismmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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