The effect of sulfur dioxide on hydrogen-atom recombination in the burnt gas of premixed fuel-rich propane-oxygen-nitrogen flames

Durie, R.A.; Johnson, Graham; Smith, M.Y.

doi:10.1016/s0010-2180(71)80162-1

Cited by 48 publications

(13 citation statements)

References 14 publications

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“…Combustion chemistry involving sulfur has been gaining much attention in a variety of modeling and kinetic studies; − however, the kinetic database for compounds containing sulfur is considerably immature compared to those of hydrocarbons and nitrogen compounds. For example, recent works using a shock tube atomic resonance absorption spectrometry technique, − which found several new product channels and different kinetic rates in the elementary reactions of the H 2 S oxidation process, suggested that the general combustion models of sulfur-containing systems need to be corrected.…”

Section: Introductionmentioning

confidence: 99%

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

2019

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The mechanisms and kinetics of O( 3 P, 1 D) + OCS(X 1 Σ + ) reactions have been studied by the high-level G2M(CC2) and CCSD(T)/6-311+G(3df)// B3LYP/6-311+G(3df) methods in conjunction with the transition-state theory and variational Rice−Ramsperger−Kassel−Marcus theory calculations. The result shows that the triplet surface proceeds directly by abstraction and substitution channels to produce SO( 3 P) + CO(X 1 Σ + ) and S( 3 P) + CO 2 (X 1 Σ g + ) by passing the barriers of 7.6 and 9.1 kcal•mol −1 at the G2M(CC2)//B3LYP/6-311+G(3df) level, respectively, while two stable intermediates, LM1 (OSCO 1 ) and LM2 (SC(O)O 1 ), are formed barrierlessly from O( 1 D) + OCS(X 1 Σ + ) in the singlet surface, which lie at −40.5 and −50.1 kcal•mol −1 relative to O( 3 P) + OCS(X 1 Σ + ) reactants and decompose to CO(X 1 Σ + ) + SO(a 1 Δ) and S( 1 D) + CO 2 (X 1 Σ g + ). LM1 and LM2 may also be produced by singlet−triplet surface crossings via MSX1 and MSX2; the predicted total rate constant for the O( 3 P) + OCS(X 1 Σ + ) reaction including the crossings, 9.2 × 10 −11 exp(−5.18 kcal•mol −1 /RT) cm 3 molecule −1 s −1 , is in good agreement with available experimental data. The branching ratio of the CO 2 product channel, 0.22− 0.32, between 1200 and 1600 K, is also in excellent agreement with the value of 0.2−0.3 measured by Isshiki et al.

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Section: Introductionmentioning

confidence: 99%

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

2019

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“…SO 2 is known to interact with the radical pool during combustion affecting the combustion behavior. The presence of SO 2 has been reported to inhibit fuel oxidation by catalyzing radical recombination in plug flow and jet stirred reactor studies [12,13] and also to have a significant impact on flame behavior [14][15][16][17][18][19][20] and explosion limits [21]. The mechanism of radical removal is recognized to be of the type:…”

Section: Introductionmentioning

confidence: 99%

“…Symbols denote experimental data and lines model calculations [9][10][11][12][17][18][19][20][21][22][23][24]. …”

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confidence: 99%

SO2 effects on CO oxidation in a CO2 atmosphere, characteristic of oxy-fuel conditions

Giménez-López

Martínez

Millera

et al. 2011

Combustion and Flame

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“…Figure b indicates that H 2 O(g) is the inhibitor of HgCl 2 and HgS. The elimination of Cl and S occurs via reactions and , that is, HgCl 2 and HgS decrease with the increase of H 2 O(g). …”

Section: Resultsmentioning

confidence: 97%

Prediction of Synergic Effects of H₂O, SO₂, and HCl on Mercury and Arsenic Transformation under Oxy-Fuel Combustion Conditions

Wang

Duan

et al. 2016

Energy Fuels

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Since there were limited reports concerned with the synergic effects of H2O, SO2, and HCl on mercury and arsenic speciation under oxy-fuel combustion, this paper utilized the results of the thermodynamic equilibrium calculation with FactSage 5.2 to predict the speciation of mercury and arsenic under oxy-coal combustion. Results showed that the percentages of HgCl2 and HgS were higher under oxy-coal combustion atmosphere than those under air-coal combustion atmosphere within the entire range of temperature. It also indicated that H2O(g) inhibited the generation of HgCl2 and HgS and that the mole percentage of HgCl2 was increased by 1 or 2 orders of magnitude, with the concentration of HCl increased by 5 times or 10 times under oxy-coal atmosphere. Arsenic, As2, and AsN are three dominant arsenic species from 900 to 1400 °C under both air- and oxy-coal combustion atmosphere. Besides, the effects of H2O(g) on arsenic distribution was related to the H2O(g) concentration in the flue gas. These results are important for mercury and arsenic control during the oxy-fuel combustion process.

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The effect of sulfur dioxide on hydrogen-atom recombination in the burnt gas of premixed fuel-rich propane-oxygen-nitrogen flames

Cited by 48 publications

References 14 publications

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

SO2 effects on CO oxidation in a CO2 atmosphere, characteristic of oxy-fuel conditions

Prediction of Synergic Effects of H₂O, SO₂, and HCl on Mercury and Arsenic Transformation under Oxy-Fuel Combustion Conditions

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The effect of sulfur dioxide on hydrogen-atom recombination in the burnt gas of premixed fuel-rich propane-oxygen-nitrogen flames

Cited by 48 publications

References 14 publications

Computational Study on the Mechanisms and Rate Constants for the O(3P,1D) + OCS Reactions

Computational Study on the Mechanisms and Rate Constants for the O(3P,1D) + OCS Reactions

SO2 effects on CO oxidation in a CO2 atmosphere, characteristic of oxy-fuel conditions

Prediction of Synergic Effects of H2O, SO2, and HCl on Mercury and Arsenic Transformation under Oxy-Fuel Combustion Conditions

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Product

Resources

About

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

Computational Study on the Mechanisms and Rate Constants for the O(³P,¹D) + OCS Reactions

Prediction of Synergic Effects of H₂O, SO₂, and HCl on Mercury and Arsenic Transformation under Oxy-Fuel Combustion Conditions