Modeling nitrogen chemistry in combustion

• Published in: Progress in energy and combustion science Vol. 67; no. C; pp. 31 - 68
• Main Authors: Glarborg, Peter, Miller, James A., Ruscic, Branko, Klippenstein, Stephen J.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.07.2018; Elsevier
• Subjects: Active Thermochemical Tables; Atmosphere; Chemical Modeling; Combustion; Fuel-NO; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kinetic model; Kinetic Rate Constants; Nitric oxide; NOx; Prompt-NO; Thermal NO; Thermochemistry; Kinetic model; Fuel-NO; Nitric oxide; Thermal NO; Prompt-NO
• ISSN: 0360-1285; 1873-216X
• DOI: 10.1016/j.pecs.2018.01.002

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.