Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass

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This article investigates the thermal conversion of CH₃Cl.

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43 p.

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Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al. January 18, 2018.

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This article investigates the thermal conversion of CH₃Cl.

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43 p.

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This is the accepted manuscript version of an article published in Physical Chemistry Chemical Physics. Copyright © Royal Society of Chemistry. The final, definitive version is available: http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C7CP07552A

Abstract:

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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  • Physical Chemistry Chemical Physics, 2018. Cambridge, England: Royal Society of Chemistry

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  • Publication Title: Physical Chemistry Chemical Physics
  • Volume: 20
  • Issue: 15
  • Peer Reviewed: Yes

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  • November 8, 2017

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  • January 18, 2018

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  • January 18, 2018

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  • June 15, 2018, 10:41 p.m.

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  • Feb. 8, 2021, 4:26 p.m.

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Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al. Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass, article, January 18, 2018; Cambridge, England. (https://digital.library.unt.edu/ark:/67531/metadc1164551/: accessed May 19, 2025), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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