Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water

Guoxing Li; Hao Chen; Yipu Zhang; Hongming Xu; Mingbo Niu; Chuang Yang

doi:10.1016/j.supflu.2023.106025

Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water

Guoxing Li, Hao Chen^*, Yipu Zhang, Hongming Xu, Mingbo Niu, Chuang Yang

^*Corresponding author for this work

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol oxidation in the gas phase and supercritical water (SCW). Kinetic parameters for key elementary reactions involving HO₂ and CH₃OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.

Original language	English
Article number	106025
Number of pages	11
Journal	Journal of Supercritical Fluids
Volume	201
Early online date	21 Jun 2023
DOIs	https://doi.org/10.1016/j.supflu.2023.106025
Publication status	Published - Oct 2023

Bibliographical note

Funding Information:
This work was financially supported by the National Key Research and Development Program of China (2021YFB1600200), the Innovation Capability Support Program of Shaanxi (2021TD-28, 2022KXJ-144), and the International Innovation Project of Shaanxi Province (S2022-ZC-QCYK-1044). GL also acknowledges support from the Fundamental Research Funds for the Central Universities, Chang’an University (300102383102).

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

Ethanol
High pressure
Kinetic model
Oxidation
Supercritical water

ASJC Scopus subject areas

General Chemical Engineering
Condensed Matter Physics
Physical and Theoretical Chemistry

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Cite this

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title = "Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water",

abstract = "The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol oxidation in the gas phase and supercritical water (SCW). Kinetic parameters for key elementary reactions involving HO2 and CH3OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.",

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author = "Guoxing Li and Hao Chen and Yipu Zhang and Hongming Xu and Mingbo Niu and Chuang Yang",

note = "Funding Information: This work was financially supported by the National Key Research and Development Program of China (2021YFB1600200), the Innovation Capability Support Program of Shaanxi (2021TD-28, 2022KXJ-144), and the International Innovation Project of Shaanxi Province (S2022-ZC-QCYK-1044). GL also acknowledges support from the Fundamental Research Funds for the Central Universities, Chang{\textquoteright}an University (300102383102). Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

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doi = "10.1016/j.supflu.2023.106025",

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AU - Li, Guoxing

AU - Chen, Hao

AU - Zhang, Yipu

AU - Xu, Hongming

AU - Niu, Mingbo

AU - Yang, Chuang

N1 - Funding Information: This work was financially supported by the National Key Research and Development Program of China (2021YFB1600200), the Innovation Capability Support Program of Shaanxi (2021TD-28, 2022KXJ-144), and the International Innovation Project of Shaanxi Province (S2022-ZC-QCYK-1044). GL also acknowledges support from the Fundamental Research Funds for the Central Universities, Chang’an University (300102383102). Publisher Copyright: © 2023 Elsevier B.V.

PY - 2023/10

Y1 - 2023/10

N2 - The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol oxidation in the gas phase and supercritical water (SCW). Kinetic parameters for key elementary reactions involving HO2 and CH3OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.

AB - The present study aims to develop a detailed chemical kinetic model for high-pressure ethanol oxidation in the gas phase and supercritical water (SCW). Kinetic parameters for key elementary reactions involving HO2 and CH3OO radicals were updated, deriving from a careful analysis of ignition delay data or analogy. The model performance is validated comprehensively by comparison to a wide variety of recent experimental data from both gas-phase and SCW conditions. The model predicted ignition delay times and speciation measurements (15–60 bar) in the gas phase fairly well. Additionally, the model showed satisfactory performance in reproducing the species concentration profiles at SCW conditions. A comparative kinetic analysis was further conducted to investigate the characteristic differences and similarities of ethanol oxidation at the two conditions. The results indicated SCW lowered the onset temperature for ethanol ignition and facilitated the ethanol oxidation rate, but did not introduce additional oxidation pathways.

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KW - Supercritical water

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Development of a detailed kinetic model for high-pressure ethanol oxidation in gas phase and supercritical water

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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