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Title: Modeling nitrogen chemistry in combustion

Abstract

Understanding of the chemical processes that govern formation and destruction of nitrogen oxides (NO x) 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 NO x 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 N 2O 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:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [2]
  1. Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemical and Biochemical Engineering
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi: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. doi: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 = {2018},
month = {7}
}

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