Modeling nitrogen chemistry in combustion

被引:1376
作者
Glarborg, Peter [1 ]
Miller, James A. [2 ]
Ruscic, Branko [2 ]
Klippenstein, Stephen J. [2 ]
机构
[1] Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark
[2] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA
关键词
Nitric oxide; Thermal NO; Prompt-NO; Fuel-NO; Kinetic model; PRODUCT BRANCHING RATIO; ACTIVE THERMOCHEMICAL TABLES; INITIO CHEMICAL-KINETICS; NITRIC-OXIDE FORMATION; PROMPT-NO FORMATION; TOTAL RATE-CONSTANT; ATOMIC OXYGEN RECOMBINATION; HYDROGEN-CYANIDE OXIDATION; HIGH-TEMPERATURE OXIDATION; LASER-INDUCED FLUORESCENCE;
D O I
10.1016/j.pecs.2018.01.002
中图分类号
O414.1 [热力学];
学科分类号
摘要
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. (C) 2018 Elsevier Ltd. All rights reserved.
引用
收藏
页码:31 / 68
页数:38
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