Decomposition kinetics for HONO and HNO2

Chen, Xi; Fuller, Mark E.; Goldsmith, C. Franklin

doi:10.1039/c8re00201k

Cited by 61 publications

(33 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The development of the kinetic model was performed by following a hierarchical and modular approach, as originally conceived in the CRECK kinetic framework. 48 The core H 2 /O 2 mechanism was adopted after the work of Metcalfe et al 49 The NO x module, foundation of the whole NH 3 mechanism, was taken from the work of Song et al, 38 on turn based on the works of Faravelli, Frassoldati et al 50,51 The major updates were performed on HONO/HNO 2 chemistry, after the recent work of Chen et al 52 For all the species, the…”

Section: Kinetic Modelingmentioning

confidence: 99%

An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia

et al. 2020

View full text Add to dashboard Cite

show abstract

Section: Kinetic Modelingmentioning

confidence: 99%

An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Significant updates are made to the proposals of Marrodán et al, most prominently the inclusion of the full nitrogen combustion mechanism of Glarborg et al 3 and the accompanying thermodynamic data from the Active Thermochemical Tables (ATcT) [31][32][33] , especially the treatment of HNO 2 as a unique species from HONO 18 and utilizing the latest high-level calculations of Goldsmith and coworkers 5,7,14,18,27,28 .…”

Section: Kinetic Modelmentioning

confidence: 99%

“…On the basis of the sensitivity analysis and the model predictions, several classes of reactions were selected for automated optimization to fine-tune their parameters utilizing the method of Methling et al 58 NO + OH are not considered for adjustment or optimization as these were recently calculated with high-level theory by Chen et al 14 .…”

Section: Additional Reactionsmentioning

confidence: 99%

“…However, the recirculation of exhaust gases into the engine cylinder and mixture with the fresh charge of unburnt fuel and air presents opportunities for chemical reactions between the combustion reactants trogen was found in the exhaust as NO x [11][12][13] with the remaining nitrogen unaccounted for. Regardless of the source, the presence of NO x has an ignitionpromoting (reactivity-enhancing) effect [1][2][3] : NO 2 serves to promote chain-branching by abstracting a hydrogen to form HONO or HNO 2 , both of which may then decompose to OH and NO 14 . NO may recycle to NO 2 particularly through interactions with peroxy radicals, as depicted in figure 1.…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, theoretical work has been recently published by Goldsmith and coworkers 5,7,14,18,27,28 for a number of subsystems relevant to nitrogen combustion chemistry, including the HNO 2 potential energy surface 14 , fuel + NO 2 hydrogen abstractions 27 and associated potential energy surfaces 18 , R + NO 2 28 , and combined experimental and theoretical investigation of isopropyl nitrate 5,7 .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

Fuller¹,

Morsch²,

Goldsmith³

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

This article details new ignition delay time experiments carried out on blends of n-pentane and either NO or NO2 in the rapid compression machine facility at RWTH Aachen University. Further, a new chemical kinetic mechanism is developed which is able to well-reproduce the experiments and significantly improve over recently published mechanisms. This work has particular value for publication as it adopts a systematic, class-based approach to mechanism development for interactions with nitrogenated species.

show abstract

Experimental and numerical analyses of nitrogen oxides formation in a high ammonia-low hydrogen blend using a tangential swirl burner

et al. 2022

View full text Add to dashboard Cite

Ammonia has been considered as a novel fuel for decarbonization purposes. However, emissions from combustion systems are still posing a problem. Therefore, experimental and numerical simulations have been conducted to study the concentration of exhaust emissions (Nitric oxide “NO”, Nitrous oxide “N2O”) from burning the ammonia/hydrogen (NH3/H2) blend 85/15 (vol%). The effects were measured at various thermal powers ranging 10 to 20 kW and with different Reynolds numbers from 20,000—40,000. The experimental points were numerically investigated in the Ansys CHEMKIN-Pro environment employing seven chemical kinetic mechanisms taken from the literature. All experiments have been undertaken at standard atmospheric conditions. The experimental results showed that both NO and N2O gradually increased when the Reynolds number increased from 20,000 to 40,000. Along with that, the concentration of NO emissions at the exhaust reported minimum level when the Re = 20,000 due to lower reactivity radical formation, all that led to a deterioration of the flame characteristics. Also, the integrated radical intensities of NO*, OH*, NH*, and NH2* demonstrate an increasing trend as Re increased from 20,000 to 40,000. In terms of thermal power, N2O suffered an abrupt decrease when the thermal power increased up to 15 kW, while the opposite occurs for NO. In addition, the radicals intensity of OH*, NH*and NH2* figures show an increase in their concentration when the thermal power increased up to 15 kW then decreased with increasing thermal intensity to reach 20 kW, reflecting into increased NO productions and decreased N2O levels. The numerical analysis showed that Stagni, Bertolino, and Bowen Mei were the most accurate mechanisms as these give a good prediction for NO and N2O. The study also showed that the chemical reaction (HNO + O2 ↔ NO + HO2) is the main source of NO formation. While the chemical reaction (NH + NO ↔ N2O + H) is responsible for the formation of N2O by consuming NO and when there will be abundance in NH radicals. Finally, dealing with a blended fuel of high ammonia concentration encourages ammonia chemistry to become more dominant in the flame. It decreases the flame temperature, hence lowering heat loss between the flame and the surrounding.

show abstract

Decomposition kinetics for HONO and HNO₂

Abstract: This work presents a detailed investigation into the isomerization and decomposition of HONO and HNO2.

Cited by 61 publications

References 50 publications

An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia

An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

Experimental and numerical analyses of nitrogen oxides formation in a high ammonia-low hydrogen blend using a tangential swirl burner

Contact Info

Product

Resources

About