Analysis and Optimization of Chlorocarbon Incineration through Use of a Detailed Reaction Mechanism

Ho, Wenpin; Booty, Michael R.; Magee, Richard S.; Bozzelli, Joseph W.

doi:10.1021/ie00039a006

Cited by 15 publications

(12 citation statements)

References 12 publications

(13 reference statements)

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“…The kinetic mechanism and thermodynamic and transport properties in CHEMKIN format are attached in the Supporting Information. Detailed references 10,55,64–91 to the source of the kinetic parameters that have not been determined in the current nor in our previous study on CH 3 Cl 13 are provided alongside the kinetic mechanism.…”

Section: Kinetic Modelmentioning

confidence: 99%

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: Kinetic Modelmentioning

confidence: 99%

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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“…however, for a number of reactions we have relied on QRRK estimates from Bozzelli and coworkers 13,29,31 or on estimation rules. 28,36 The potentially important reactions of CH 2 Cl with O 2 and C 2 H 4 , for which data are scarce, were studied by ab initio methods.…”

Section: Chemical Kinetic Modelmentioning

confidence: 99%

Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass

Singla

Rasmussen

Hashemi

et al. 2018

Phys. Chem. Chem. Phys.

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Limitations in current hot gas cleaning methods for chlorine species from biomass gasification may be a challenge for end use such as gas turbines, engines, and fuel cells, all requiring very low levels of chlorine. During devolatilization of biomass, chlorine is released partly as methyl chloride. In the present work, the thermal conversion of CH3Cl under gasification conditions was investigated. A detailed chemical kinetic model for pyrolysis and oxidation of methyl chloride was developed and validated against selected experimental data from the literature. Key reactions of CH2Cl with O2 and C2H4 for which data are scarce were studied by ab initio methods. The model was used to analyze the fate of methyl chloride in gasification processes. The results indicate that CH3Cl emissions will be negligible for most gasification technologies, but could be a concern for fluidized bed gasifiers, in particular in low-temperature gasification. The present work illustrates how ab initio theory and chemical kinetic modeling can help to resolve emission issues for thermal processes in industrial scale.

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“…Bozzelli and co-workers (Ho et al, 1995), Roesler (1994) and Wilcox (2004) have reported reaction rate parameters for the above reaction that are of the form k=A T n exp(-E/RT), cm-atm-K-cal-mole and Table 1 lists these values. The investigators wanted to determine which reaction set is valid for the conditions studied.…”

Section: Modeling Chemistry In Mercury Flue Gasmentioning

confidence: 99%

Fundamentals of Mercury Oxidation in Flue Gas

Lighty¹,

Silcox²,

Fry³

et al. 2005

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The objective of this project is to understand the importance of and the contribution of gas-phase and solid-phase coal constituents in the mercury oxidation reactions. The project involves both experimental and modeling efforts. The team is comprised of the University of Utah, Reaction Engineering International, and the University of Connecticut. The objective is to determine the experimental parameters of importance in the homogeneous and heterogeneous oxidation reactions; validate models; and, improve existing models. Parameters to be studied include HCl, NOx, and SO 2 concentrations, ash constituents, and temperature. This report summarizes Year 2 results for the experimental and modeling tasks. Experiments in the mercury reactor are underway and interesting results suggested that a more comprehensive look at catalyzed surface reactions was needed. Therefore, much of the work has focused on the heterogeneous reactions. In addition, various chemical kinetic models have been explored in an attempt to explain some discrepancies between this modeling effort and others.3

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Analysis and Optimization of Chlorocarbon Incineration through Use of a Detailed Reaction Mechanism

Cited by 15 publications

References 12 publications

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

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

Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass

Fundamentals of Mercury Oxidation in Flue Gas

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Analysis and Optimization of Chlorocarbon Incineration through Use of a Detailed Reaction Mechanism

Cited by 15 publications

References 12 publications

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

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

Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass

Fundamentals of Mercury Oxidation in Flue Gas

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Product

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