Modeling nitrogen chemistry in combustion
Abstract
Understanding of the chemical processes that govern formation and destruction of nitrogen oxides (NOx) in combustion processes continues to be a challenge. Even though this area has been the subject of extensive research over the last four decades, there are still unresolved issues that may limit the accuracy of engineering calculations and thereby the potential of primary measures for NOx control. In this review our current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed. The thermochemistry of the relevant nitrogen compounds is updated, using the Active Thermochemical Tables (ATcT) approach. Rate parameters for the key gas-phase reactions of the nitrogen species are surveyed, based on available information from experiments and high-level theory. The mechanisms for thermal and prompt-NO, for fuel-NO, and NO formation via NNH or N2O are discussed, along with the chemistry of NO removal processes such as reburning and Selective Non-Catalytic Reduction of NO. Each subset of the mechanism is evaluated against experimental data and the accuracy of modeling predictions is discussed.
- Authors:
-
[2];
[2]
- Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemical and Biochemical Engineering
- Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1460995
- Alternate Identifier(s):
- OSTI ID: 1548626
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Progress in Energy and Combustion Science
- Additional Journal Information:
- Journal Volume: 67; Journal Issue: C; Journal ID: ISSN 0360-1285
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Active Thermochemical Tables; Atmosphere; Chemical Modeling; Combustion; Kinetic Rate Constants; NOx; Thermochemistry; Nitric oxide; Thermal NO; Prompt-NO; Fuel-NO; Kinetic model
Citation Formats
Glarborg, Peter, Miller, James A., Ruscic, Branko, and Klippenstein, Stephen J. Modeling nitrogen chemistry in combustion. United States: N. p., 2018.
Web. doi:10.1016/j.pecs.2018.01.002.
Glarborg, Peter, Miller, James A., Ruscic, Branko, & Klippenstein, Stephen J. Modeling nitrogen chemistry in combustion. United States. https://doi.org/10.1016/j.pecs.2018.01.002
Glarborg, Peter, Miller, James A., Ruscic, Branko, and Klippenstein, Stephen J. Sun .
"Modeling nitrogen chemistry in combustion". United States. https://doi.org/10.1016/j.pecs.2018.01.002. https://www.osti.gov/servlets/purl/1460995.
@article{osti_1460995,
title = {Modeling nitrogen chemistry in combustion},
author = {Glarborg, Peter and Miller, James A. and Ruscic, Branko and Klippenstein, Stephen J.},
abstractNote = {Understanding of the chemical processes that govern formation and destruction of nitrogen oxides (NOx) in combustion processes continues to be a challenge. Even though this area has been the subject of extensive research over the last four decades, there are still unresolved issues that may limit the accuracy of engineering calculations and thereby the potential of primary measures for NOx control. In this review our current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed. The thermochemistry of the relevant nitrogen compounds is updated, using the Active Thermochemical Tables (ATcT) approach. Rate parameters for the key gas-phase reactions of the nitrogen species are surveyed, based on available information from experiments and high-level theory. The mechanisms for thermal and prompt-NO, for fuel-NO, and NO formation via NNH or N2O are discussed, along with the chemistry of NO removal processes such as reburning and Selective Non-Catalytic Reduction of NO. Each subset of the mechanism is evaluated against experimental data and the accuracy of modeling predictions is discussed.},
doi = {10.1016/j.pecs.2018.01.002},
journal = {Progress in Energy and Combustion Science},
number = C,
volume = 67,
place = {United States},
year = {Sun Jul 01 00:00:00 EDT 2018},
month = {Sun Jul 01 00:00:00 EDT 2018}
}
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