Modeling of NO formation in low pressure premixed flames

Lamoureux, Nathalie; Merhubi, Hilal El; Pillier, Laure; Persis, S. de; Desgroux, Pascale

doi:10.1016/j.combustflame.2015.11.007

Cited by 100 publications

(144 citation statements)

References 76 publications

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“…[74,75]. Desgroux and coworkers [62,67] initially adopted the value of 107.9 kcal mol −1 from Cliord et al [73], but in their most recent work [72] they nd that the best agreement with ame measurements is obtained with an even lower Δ f H 0 298 (NCN) = 106.1 kcal mol −1 .…”

Section: Prompt-nomentioning

confidence: 99%

“…The NCN + OH reaction (R11, R12) has only been studied theoretically [82,93]; this step is slower and thus less important for NO formation. The model for prompt-NO formation is evaluated by comparison to data from low-pressure premixed ames [62,72,9599] and from jet-stirred reactors [100].…”

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

“…The most comprehensive experimental work on prompt NO formation in ames has been conducted by Desgroux and coworkers in a series of publications [62,72,9699]. Data from laminar, premixed ames are often very reliable, in particular if obtained by non-intrusive methods.…”

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

“…The Modeling predictions were compared to concentration proles for NO and relevant precursors from a series of low-pressure, laminar premixed methane-air ames. The experimental data were obtained by Berg et al [95] who detected CH and NO, and by Desgroux and coworkers [62,72,9699], who in addition to CH and NO reported concentration proles for HCN, NCN, CN, and NCO. In both ame studies methane was used as fuel, at pressures of 25-30 and 40 torr, respectively, and over a range of equivalence ratios.…”

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

See 3 more Smart Citations

Modeling nitrogen chemistry in combustion

Glarborg

Miller

Ruščić

et al. 2018

Progress in Energy and Combustion Science

1,303

748

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Section: Prompt-nomentioning

confidence: 99%

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

Section: Reaction Subset For Prompt No Formationmentioning

confidence: 99%

See 2 more Smart Citations

Modeling nitrogen chemistry in combustion

Glarborg

Miller

Ruščić

et al. 2018

Progress in Energy and Combustion Science

1,303

748

View full text Add to dashboard Cite

“…While the importance of HNC in combustion systems has attracted only modest interest, [9][10][11]13,14 the properties of HNC have been studied extensively 15−67 in part as a result of its small size, which allows for study at high levels of theory, and in part as a result of its potential importance in astrochemistry. The objective of the present work is to re-evaluate the HNC chemistry, with particular emphasis on HNC + O 2 , which is studied by ab initio methods, and assess the implications for modeling HCN oxidation in combustion.…”

Section: ■ Introductionmentioning

confidence: 99%

Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion

Glarborg

Marshall

2017

Energy Fuels

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Hydrogen isocyanide (HNC) has been proposed as an important intermediate in oxidation of hydrogen cyanide (HCN) in combustion, but details of its chemistry are still in discussion. At higher temperatures, HCN and HNC equilibrate rapidly, and being more reactive than HCN, HNC offers a fast alternative route of oxidation for cyanides. However, in previous modeling, it has been required to omit the HNC subset partly or fully in the reaction mechanisms to obtain satisfactory predictions. In the present work, we re-examine the chemistry of HNC and its role in combustion nitrogen chemistry. The HNC + O 2 reaction is studied by ab initio methods and is shown to have a high barrier. Consequently, the omission of this reaction in recent modeling studies is justified. With the present knowledge of the HNC chemistry, including an accurate value of the heat of formation for HNC and improved rate constants for HNC + O 2 and HNC + OH, it is possible to reconcile the modeling issues and provide a satisfactory prediction of a wide range of experimental results on HCN oxidation. In the burned gases of fuel-rich flames, HCN and the CN radical are partially equilibrated and the sequence HCN ⎯ → ⎯⎯ +M HNC ⎯ → ⎯⎯⎯ +OH HNCO is the major consumption path for HCN. Under lean conditions, HNC is shown to be less important than indicated by the early work by Lin and co-workers, but it acts to accelerate HCN oxidation and promotes the formation of HNCO.

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Main sources of uncertainty in recent methanol/NOx combustion models

Kovács

Papp

Zsély

et al. 2021

Int J of Chemical Kinetics

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The performance of 17 recent detailed reaction mechanisms describing the interactions of methanol and formaldehyde with nitrogen oxides in combustion systems was investigated based on large number of literature experimental data covering a wide range of conditions. This data collection consists of 2552 data points of concentration profiles in 243 datasets measured in jet stirred reactors, tubular flow reactors, and shock tubes. The two best mechanisms were found to be the Shrestha-2019 and Glarborg-2018 mechanisms, which were selected for further investigations. Two additional mechanisms were created via the replacement of the hydrogen, syngas, methanol submechanisms, and the parameters of nine N/H/O reactions to ones from our previous mechanism optimization studies. Local sensitivity analysis of the kinetic and thermodynamic parameters (Arrhenius A-factors, heat capacities, standard enthalpies of formation, and standard molar entropies) of these four mechanisms was carried out. The results were in good agreement and the most sensitive reactions belong to the neat hydrogen, syngas, or methanol oxidation. The most important reactions of the interaction between C 1 species and NOx are hydrogen-abstraction reactions CH 3 OH + NO 2 = HONO + CH 2 OH and CH 2 O + NO 2 = HONO + HCO.The most sensitive thermodynamic properties are the molar heat capacities of species OH, NO, HONO, and NO 2 , and the standard enthalpies of formation and entropies of these species have also significant sensitivities. According to the local uncertainty analysis of the kinetic and thermodynamic parameters, the rate coefficients of the NOx chemistry have the highest contribution to the overall uncertainty of the simulation results, especially those of the two reactions above. The highest uncertainty caused by the thermodynamic parameters is due to the heat capacity of HNO, OH, HO 2 , and NO 2 and some other species, whereas the uncertainty contributions of all enthalpies of formation and entropies were negligible.

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Modeling of NO formation in low pressure premixed flames

Cited by 100 publications

References 76 publications

Modeling nitrogen chemistry in combustion

Modeling nitrogen chemistry in combustion

Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion

Main sources of uncertainty in recent methanol/NOx combustion models

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