Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes

Glarborg, Peter

doi:10.1016/b978-0-444-64087-1.00011-5

Cited by 18 publications

(12 citation statements)

References 194 publications

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“…The interest in chlorine species emissions from solid fuels combustion processes 1,2 motivates this theoretical and kinetic modeling study of chloromethane pyrolysis and oxidation. An accurate theoretical assessment of temperature and pressure dependence of the key decomposition reaction ĊH 3 Cl + M = ĊH 3 + Ċl + M is presented and discussed.…”

Section: Discussionmentioning

confidence: 99%

“…Chlorine chemistry in pyrolysis, gasification, and combustion of solid fuels is a concern due to the considerable amount of chlorine impurities often contained in biomass and waste fractions. [1][2][3] Under pyrolysis conditions, chlorine is released as hydrogen chloride (HCl), chlorinated hydrocarbons (e.g., chloromethane, CH 3 Cl), or alkali chloride (mainly KCl), while during combustion it is largely emitted as HCl. As summarized by Glarborg, 1,2 trace species such as chlorine can affect nitrogen oxides and CO release as well as soot formation.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3] Under pyrolysis conditions, chlorine is released as hydrogen chloride (HCl), chlorinated hydrocarbons (e.g., chloromethane, CH 3 Cl), or alkali chloride (mainly KCl), while during combustion it is largely emitted as HCl. As summarized by Glarborg, 1,2 trace species such as chlorine can affect nitrogen oxides and CO release as well as soot formation. [4][5][6][7][8] A high chlorine content in a fuel inhibits ignition, 9 lowers flame speeds, 10 and facilitates flame quenching.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation

Pelucchi

Cavallotti

Frassoldati

et al. 2020

Int J of Chemical Kinetics

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This work presents a comprehensive kinetic modeling study of the pyrolysis and oxidation of chloromethane. Theoretical calculations were performed for the decomposition reaction CH3Cl + M = CH3 + Cl + M and for a set of relevant H‐abstraction reactions (CH3Cl + R, R = Cl, Ḣ, ȮH, HȮ2, O2, Ö, ĊH3, Ċ2H3, Ċ2H5; CH4 + Cl, C2H6 + Cl, C2H4 + Cl, C2H2 + Cl). Comparison with previous experimental or theoretical determinations, when available, proved the appropriateness of the adopted protocols and the accuracy of the calculated rate constants. Previously developed subsets for CH3Cl and HCl/Cl2 were updated with the theoretical rate constants and combined with the CRECK C1–C3 mechanism, yielding a kinetic mechanism consisting of 143 species and 2347 reactions. The validation was performed through comparison with all the pyrolysis and oxidation measurements available for pure CH3Cl and its mixtures with CH4, H2, and CO/H2O. The kinetic discussion highlights the role of key reaction steps that have been theoretically investigated in this work and in previous efforts and sheds light on additional reaction pathways needing better assessments.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation

Pelucchi

Cavallotti

Frassoldati

et al. 2020

Int J of Chemical Kinetics

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“…Increased concentration of HCl in the combustion chamber reduces the retention of Cd, Cu, Mn, Zn, Cr and Ni in the biomass-ash [3]. HCl have an inhibiting effect on biomass burning and CO → CO2 oxidation [13]. HCl can easily be removed from the flue gas by a scrubbing process [13], or using an alkalinecarbonate sorbent [14], therefore, it belongs to the desired products containing chlorine.…”

Section: Speciation Of Minor Inorganic Gaseous Species Calculated At mentioning

confidence: 99%

“…HCl have an inhibiting effect on biomass burning and CO → CO2 oxidation [13]. HCl can easily be removed from the flue gas by a scrubbing process [13], or using an alkalinecarbonate sorbent [14], therefore, it belongs to the desired products containing chlorine. The following chlorides are also present in the flue gas: KCl, NaCl, RbCl, as dimers K2Cl2 and Na2Cl2.…”

Section: Speciation Of Minor Inorganic Gaseous Species Calculated At mentioning

confidence: 99%

Speciation of inorganic gaseous species and condensed phases during coconut husk combustion based on thermodynamic equilibrium calculations

Jerzak

Kuźnia

2019

E3S Web Conf.

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Thermodynamic equilibrium calculations to predict coconut husks (CH) combustion products have been carried out in this work. The selected type of biomass belongs to problematic fuels due to the fibrous structure preventing its grinding, and high chlorine content. The calculations results showed, that the combustion temperature for the tested range of 600-1000°C clearly affects the concentrations of chlorine species in the flue gas. When the temperature was below 820°C, the highest concentration had HCl(g), and above 820°C KCl(g). The chlorine was also present in ash, as KCl-NaCl-RbCl solid solution, when the combustion temperature T <700°C, and KCl-NaCl-K2SO4-Na2SO4 liquid solution, when 600 <T <960 °C. High content of chlorine in ash from CH combustion at T = 650°C has been confirmed experimentally. Speciations of inorganic gaseous species and condensed phases we investigated also during flue gas cooling from 1000 to 400°C. Major condensed phase composition were dominated by alkali metal salts in both solid and liquid phase states. Finally, we presented sixteen eutectic points for different binary systems calculated in the FactSage software.

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A detailed reaction mechanism for elemental sulphur combustion in the furnace of sulphuric acid plants

2021

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Elemental sulphur combustion is traditionally used to generate SO2 to produce sulphuric acid that is consumed in chemical industries, but is now also being considered as an energy vector for power generation. Despite the fact that sulphur combustion has been practiced for decades, there are limited reaction mechanisms for its combustion chemistry, which is critical for the optimization of the sulphuric acid production process to maximize efficiency and reduce cost. In this paper, a detailed reaction mechanism is developed and validated with different sets of experimental data from lab‐scale and industrial plant studies. The reaction mechanism is used to conduct sulphur furnace simulations, where the effects of feed air/sulphur ratio and oxygen enrichment of air stream on furnace temperature and the concentrations of SO2, SO3, and O2 are investigated. The dominant reaction pathways in sulphur combustion, particularly for the production of SO2 and SO3, are identified. It was found that the feed air/sulphur ratio monitors the furnace temperature and can be used to obtain the desired O2/SO2 ratio at the furnace exit for the optimal operation of catalytic converter (for SO2 oxidation to SO3) that follows the furnace in the sulphuric acid plant. Moreover, high oxygen enrichment above 35% (while maintaining the desired O2/SO2 ratio at the furnace exit) significantly increased the furnace capacity through reduced total gas flow (thus decreasing blower energy requirement and equipment size). The developed reaction mechanism provides a method to obtain optimized furnace parameters to achieve high efficiency and reduced costs in sulphuric acid plants.

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Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes

Cited by 18 publications

References 194 publications

Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation

Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation

Speciation of inorganic gaseous species and condensed phases during coconut husk combustion based on thermodynamic equilibrium calculations

A detailed reaction mechanism for elemental sulphur combustion in the furnace of sulphuric acid plants

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Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes

Cited by 18 publications

References 194 publications

Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation

Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation

Speciation of inorganic gaseous species and condensed phases during coconut husk combustion based on thermodynamic equilibrium calculations

A detailed reaction mechanism for elemental sulphur combustion in the furnace of sulphuric acid plants

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Resources

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Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation

Theoretical and kinetic modeling study of chloromethane (CH₃Cl) pyrolysis and oxidation