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Modeling nitrogen chemistry in combustion

Journal Article · · Progress in Energy and Combustion Science
 [1];  [2];  [2];  [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
+ Show Author Affiliations
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.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1460995
Alternate ID(s):
OSTI ID: 1548626
Journal Information:
Progress in Energy and Combustion Science, Journal Name: Progress in Energy and Combustion Science Journal Issue: C Vol. 67; ISSN 0360-1285
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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The NCO + NO Reaction Revisited:  Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios journal November 2000
Absolute Rate Coefficient of the HCCO + NO Reaction over the Range T = 297−802 K journal December 2002
A Shock Tube Study of the Product Branching Ratio of the NH 2 + NO Reaction at High Temperatures journal September 2002
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Kinetics of the CCO + NO and CCO + NO 2 Reactions journal December 2003
An Ab Initio Quantum Chemical and Kinetic Study of the NNH + O Reaction Potential Energy Surface:  How Important Is This Route to NO in Combustion? journal August 2003
Product Channels of the HCCO + NO Reaction † journal May 2005
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Kinetics of the OH + HCNO Reaction journal April 2006
Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition † journal May 2007
Ab Initio Study on the Oxidation of NCN by O ( 3 P):  Prediction of the Total Rate Constant and Product Branching Ratios † journal July 2007
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Shock Tube Study of the Reaction of CH with N 2 :  Overall Rate and Branching Ratio journal November 2007
Kinetics of CH + N 2 Revisited with Multireference Methods journal January 2008
Direct Measurements of the Rate Constants of the Reactions NCN + NO and NCN + NO 2 Behind Shock Waves journal December 2011
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Experimental and Theoretical Study of the Product Channels of the C 2 H + NO Reaction journal April 2013
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Rate Constant and Branching Fraction for the NH 2 + NO 2 Reaction journal September 2013
Atmospheric Gas Phase Chemistry of CH 2 ═NH and HNC. A First-Principles Approach journal July 2014
Ab Initio Study on the Oxidation of NCN by OH: Prediction of the Individual and Total Rate Constants journal December 2008
Determination of the Rate Constants for the Radical−Radical Reactions NH 2 (X̃ 2 B 1 ) + NH(X 3 Σ − ) and NH 2 (X̃ 2 B 1 ) + H( 2 S) at 293 K journal February 2009
Reinvestigation of the Branching Ratio of the CN + O 2 Reaction journal March 2009
Thermal Decomposition of NH 2 OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments journal September 2009
Quantitative Laser Diagnostic and Modeling Study of C 2 and CH Chemistry in Combustion † journal April 2010
Ab Initio Chemical Kinetics for Singlet CH 2 Reaction with N 2 and the Related Decomposition of Diazomethane journal March 2010
Direct Determination of Product Branching for the NH 2 + NO Reaction at Temperatures between 302 and 1060 K journal January 1996
Temperature Dependences of Singlet Methylene Removal Rates journal January 1996
Absolute Rate Coefficients of the Reactions of C 2 H with NO and H 2 between 295 and 440 K journal January 1996
Diode Laser Study of the Product Branching Ratio of the NH 2 (X 2 B 1 ) + NO 2 Reaction journal January 1996
Perturbation Study on the Reaction of C 2 with N 2 in High-Temperature C 60 /Ar + N 2 Mixtures journal May 1997
A Mass Spectrometric Study of the NH 2 + NO 2 Reaction journal April 1997
Photoelectron Spectroscopy of the NCN - and HNCN - Ions journal June 1997
Branching Fraction of the NH 2 + NO Reaction between 1210 and 1370 K journal May 1997
Product Branching Ratios of the NH 2 (X 2 B 1 ) + NO 2 Reaction journal July 1997
A Comprehensive Study of the Reaction NH 2 + NO → Products:  Reaction Rate Coefficients, Product Branching Fractions, and ab Initio Calculations journal August 1997
Kinetics of the Reactions of N( 4 S) Atoms with O 2 and CO 2 over Wide Temperatures Ranges journal January 1998
New Pathway for the CH 3 + OH → CH 2 + H 2 O Reaction on a Triplet Surface journal February 1998
A Theoretical Study of the CH 2 N System:  Reactions in both Lowest Lying Doublet and Quartet States journal October 1998
A Shock Tube Study of the Product Branching Ratio for the Reaction NH 2 + NO Using Frequency-Modulation Detection of NH 2 journal March 1999
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Kinetics of the reaction of vinyl radicals with NO: Ab initio theory, master equation predictions, and laser absorption measurements journal January 2004
Direct measurements of the high temperature rate constants of the reactions NCN + O, NCN + NCN, and NCN + M journal January 2012
Direct measurements of the total rate constant of the reaction NCN + H and implications for the product branching ratio and the enthalpy of formation of NCN journal January 2014
CLIII.—The thermal decomposition of ammonia upon various surfaces journal January 1925
Reactions forming electronically-excited free radicals. Part 2.—Formation of N 4 S, N 2 D and N 2 P atoms in the H + NF 2 reaction, and N atom reactions journal January 1980
Elementary reactions of the SF radical. Part 1.—Rate constants for the reactions F + OCS → SF + CO and SF + SF → SF 2 + S journal January 1984
Rate constants for removal of CH(D)(ν= 0 and 1) by collisions with N 2 , CO, O 2 , NO and NO 2 at 298 K and with CO 2 at 296 ⩽T/K ⩽ 873 journal January 1996
FTIR study of the products of the reaction between HCCO and NO journal January 1999
A product study of the reaction of CH radicals with nitric oxide at 298 K journal January 1999
An experimental and theoretical study of the product distribution of the reaction CH2 (X̃3B1) + NO journal November 2001
Mass spectrometric determinations of the rates of elementary reactions of NO and of NO2 with ground state N4S atoms
  • Clyne, Michael A. A.; McDermid, I. Stuart
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 71, Issue 0 https://doi.org/10.1039/f19757102189
journal January 1975
Rate constant for the reaction NH2+ NO from 216 to 480 K journal January 1982
Oxidation of ammonia in shock waves journal January 1968
Reactions of atomic carbon C(23 P J ) by kinetic absorption spectroscopy in the vacuum ultra-violet journal January 1971
Photodissociation and photoisomerization pathways of the HNCN free radical journal May 2001
The CH+H reaction studied with quantum-mechanical and classical trajectory calculations journal April 2002
Ab initio study of the two lowest triplet potential energy surfaces involved in the N(4S)+NO (X 2Π) reaction journal June 2003
Ignition of Ammonia–Oxygen Mixtures by Shock Waves journal February 1968
The Surface Recombination of H Atoms and OH Radicals journal March 1943
Role of Nitric Oxide in the Thermal Decomposition of Nitrous Oxide journal July 1956
Evaluated Kinetic Data for Combustion Modeling: Supplement II journal September 2005
Absolute rate of the reaction of N( 4 S ) with NO from 196–400 K with DF–RF and FP–RF techniques journal October 1978
Kinetics and mechanisms of the reactions of CH and CD with H 2 and D 2 journal December 1984
Kinetics of the reactions of NCO radicals with H 2 and NO using laser photolysis–laser induced fluorescence journal June 1985
State‐selected reaction and relaxation of NH 2 [ X   2 B 1 (0,ν 2 ,0)] radicals and NO 2 journal August 1985
Kinetic study of the reaction CH( X   2 Π)+H 2 ⇄CH 2 ( X   3 B 1 )+H in the temperature range 372 to 675 K journal October 1986
High‐temperature photochemistry and BAC‐MP4 studies of the reaction between ground‐state H atoms and N 2 O journal May 1987
Reactions of N( 4 S ) atoms with NO and H 2 journal December 1990
Rate constants for the N 2 O reaction system: Thermal decomposition of N 2 O; N+NO→N 2 +O; and implications for O+N 2 →NO+N journal September 1992
Product branching fractions in the reactions of NH( a   1 Δ) and NH( X   3 Σ − ) with NO journal December 1994
A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states journal October 1996
Kinetics over a wide range of temperature (13–744 K): Rate constants for the reactions of CH(ν=0) with H2 and D2 and for the removal of CH(ν=1) by H2 and D2 journal May 1997
Mechanism of NH2+CO2 formation in OH+HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theory journal June 1997
The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application journal May 1999
Photodissociation dynamics of the singlet and triplet states of the NCN radical journal September 1999
Evaluated Kinetic Data for Combustion Modeling. Supplement I journal November 1994
The Oxidation of HCN and Reactions with Nitric Oxide: Experimental and Detailed Kinetic Modeling journal June 2000
Experimental Study and Kinetic Modelling of Nitric Oxide Reduction with Ammonia journal February 2001
The Formation of Oxides of Nitrogen in some Oxy-Propane Flames journal September 1971
High Temperature Oxidation of Ammonia journal March 1972
The Formation of Nitric Oxide and the Detection of HCN in Premixed Hydrocarbon-Air Flames at 1 Atmosphere journal April 1973
The Formation of Oxides of Nitrogen in High Temperature CH 4 -O 2 -N 2 Flames journal September 1976
Kinetic Modeling of the Oxidation of Ammonia in Flames journal October 1983
A Mechanistic and Experimental Study of Ammonia Flames journal November 1984
Comparison of Nitric Oxide Removal by Cyanuric Acid and by Ammonia journal June 1989
Experimental Study of Methane-Oxygen Flames Doped with Nitrogen Oxide or Ammonia. Comparison with Modeling journal November 1992
A Detailed Kinetic Study of Ammonia Oxidation journal January 1995
Experimental and Detailed Kinetic Modeling of Nitric Oxide Reduction by a Natural Gas Blend in Simulated Reburning Conditions journal October 1998
Mutual Sensitization of the Oxidation of Nitric Oxide and Simple Fuels Over an Extended Temperature Range: Experimental and Detailed Kinetic Modeling journal November 1999
Investigations of Cavity Ring Down Spectroscopy applied to the detection of CH in Atmospheric Flames journal December 1999
Surface kinetics of N and O atoms in discharges journal April 1996
Atomic oxygen recombination on fused silica: experimental evidence of the surface state influence journal July 1999
Study of oxygen atom recombination on a Pyrex surface at different wall temperatures by means of time-resolved actinometry in a double pulse discharge technique journal March 2004
Active Thermochemical Tables: thermochemistry for the 21st century journal January 2005
Quantum chemical calculations on the mechanism of the reaction between dicarbene C2(X 1Σ G + ) and molecular nitrogen journal January 2015
Mise en évidence de la formation d'hydrogène par la réaction de recombinaison bimoléculaire des radicaux HO 2 . Réaction hétérogène de basse température des radicaux HO 2 journal December 1982
Theoretical Investigation of the Influence of the Wall Temperature on the Probability for Surface Atomic Recombination of a Single Species journal October 2006
Low Pressure CVD of Silicon Nitride journal January 1987
Kinetic Studies of Ammonia Oxidation in Shock Waves. II. The Rate of Ammonia Consumption journal November 1966
Kinetic Studies of Ammonia Oxidation in Shock Waves. IV. Comparison of Induction Periods for the Ignition of NH 3 -O 2 -N 2 with Those for NH 3 -O 2 -Ar Mixtures journal August 1968
Formations of OH(X 2 II, A 2 Σ + ) in the Reaction of NH( 3 Σ − ) with NO in Incident Shock Waves journal June 1991
Notizen: Reaktionen von pulsradiolytisch erzeugtem CH( 2 II) mit Methan und anderen Substanzen journal October 1971
Some Experiments Concerning the Reactions of HCCO with C 2 H 2 , O 2 , NO, and NO 2 journal January 1992
Detection of 1CH2 Radicals in Hydrocarbon Pyrolysis Behind Shock Waves Using FM Spectroscopy journal January 2001
Spectrokinetic Studies of the Gas Phase Reactions NH2 + NOx Initiated by Pulse Radiolysis. journal January 1991
Solubility and reactivity of HNCO in water: insights into HNCO's fate in the atmosphere journal January 2016

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Ammonia–methane interaction in jet-stirred and flow reactors: An experimental and kinetic modeling study journal January 2021
The nitrogen budget of laboratory-simulated western US wildfires during the FIREX 2016 Fire Lab study journal July 2020
H 2 O time histories in the H 2 ‐NO 2 system for validation of NOx hydrocarbon kinetics mechanisms journal May 2019
Impact of energy mix on nitrous oxide emissions: an environmental Kuznets curve approach for APEC countries journal November 2018
Passive sampling as a feasible tool for mapping and model evaluation of the spatial distribution of nitrogen oxides in the city of Curitiba, Brazil journal May 2019
Review on modelling approaches based on computational fluid dynamics for biomass combustion systems: Focus on fixed bed and moving grate systems journal February 2019
Effects of chemical reaction mechanism and NO x formation pathways on an inter-turbine burner journal April 2019
Kinetics in the real world: linking molecules, processes, and systems journal January 2018
Decomposition kinetics for HONO and HNO 2 journal January 2019
Impact of Kinetic Uncertainties on Accurate Prediction of NO Concentrations in Premixed Alkane-Air Flames journal April 2019
Kinetic Modeling of NO x Formation and Consumption during Methanol and Ethanol Oxidation journal January 2019
A Review of Urea Pyrolysis to Produce NH 3 Used for NO x Removal journal December 2019
Densification and Combustion of Cherry Stones journal August 2019
Densification and Fuel Properties of Onion Husks journal December 2019
Numerical Predictions of a Swirl Combustor Using Complex Chemistry Fueled with Ammonia/Hydrogen Blends journal January 2020
Computational Fluid Dynamics Modeling of the Catalytic Partial Oxidation of Methane in Microchannel Reactors for Synthesis Gas Production journal June 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Active Thermochemical Tables
Atmosphere
Chemical Modeling
Combustion
Fuel-NO
Kinetic Rate Constants
Kinetic model
NOx
Nitric oxide
Prompt-NO
Thermal NO
Thermochemistry