Explosion limits of H                         2                         /CH                         4                         /O                         2                          mixtures: Analyticity and dominant kinetics

Wenkai Liang; Zirui Liu; Chung K. Law

doi:10.1016/j.proci.2018.07.059

Explosion limits of H ₂ /CH ₄ /O ₂ mixtures: Analyticity and dominant kinetics

Wenkai Liang, Zirui Liu, Chung K. Law

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

29 Scopus citations

Abstract

The pressure-temperature explosion limits of H ₂ /CH ₄ /O ₂ mixtures were analyzed computationally and analytically. It is shown that, with the addition of around 5% of H ₂ to the mixture, the explosion limit evolves from being monotonic to the non-monotonic Z-shaped response characteristic of H ₂ /O ₂ explosions. Such transition is much less sensitive compared to the H ₂ /CO/O ₂ system, and is explained by the different responses of the kinetic parameters corresponding to O and OH radical competitions by H ₂ and CH _4. It is further shown that the explosion limits at various conditions can be reproduced well with a reduced mechanism of 22 elementary steps and 17 species. Further eigenvalue analysis with quasi-steady state simplification leads to accurate analytic solutions for the explosion limits, with explicit expressions for the controlling pathways for different H ₂ and CH ₄ concentrations. Both linear radical-reactant reactions and nonlinear radical-radical reactions of H ₂ and CH ₄ oxidations are investigated, leading to enhanced insight of this foundational component in the mechanisms of hydrocarbon oxidations and of the efficient utilization of natural gas.

Original language	English (US)
Pages (from-to)	493-500
Number of pages	8
Journal	Proceedings of the Combustion Institute
Volume	37
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2018.07.059
State	Published - 2019

All Science Journal Classification (ASJC) codes

General Chemical Engineering
Mechanical Engineering
Physical and Theoretical Chemistry

Keywords

Eigenvalue analysis
Explosion limits
Methane
Syngas

Access to Document

10.1016/j.proci.2018.07.059

Cite this

@article{a197a53c72db48b7b83a78d44d457961,

title = "Explosion limits of H 2 /CH 4 /O 2 mixtures: Analyticity and dominant kinetics",

abstract = " The pressure-temperature explosion limits of H 2 /CH 4 /O 2 mixtures were analyzed computationally and analytically. It is shown that, with the addition of around 5% of H 2 to the mixture, the explosion limit evolves from being monotonic to the non-monotonic Z-shaped response characteristic of H 2 /O 2 explosions. Such transition is much less sensitive compared to the H 2 /CO/O 2 system, and is explained by the different responses of the kinetic parameters corresponding to O and OH radical competitions by H 2 and CH 4. It is further shown that the explosion limits at various conditions can be reproduced well with a reduced mechanism of 22 elementary steps and 17 species. Further eigenvalue analysis with quasi-steady state simplification leads to accurate analytic solutions for the explosion limits, with explicit expressions for the controlling pathways for different H 2 and CH 4 concentrations. Both linear radical-reactant reactions and nonlinear radical-radical reactions of H 2 and CH 4 oxidations are investigated, leading to enhanced insight of this foundational component in the mechanisms of hydrocarbon oxidations and of the efficient utilization of natural gas. ",

keywords = "Eigenvalue analysis, Explosion limits, Methane, Syngas",

author = "Wenkai Liang and Zirui Liu and Law, {Chung K.}",

note = "Funding Information: It is a pleasure to acknowledge the support of this work by the following honorific fellowships of Princeton University: WL by a Maeder Fellowship and a Harari Fellowship; ZL by an MAE Departmental Fellowship. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.",

year = "2019",

doi = "10.1016/j.proci.2018.07.059",

language = "English (US)",

volume = "37",

pages = "493--500",

journal = "Proceedings of the Combustion Institute",

issn = "1540-7489",

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number = "1",

}

Liang, W, Liu, Z & Law, CK 2019, 'Explosion limits of H ₂ /CH ₄ /O ₂ mixtures: Analyticity and dominant kinetics', Proceedings of the Combustion Institute, vol. 37, no. 1, pp. 493-500. https://doi.org/10.1016/j.proci.2018.07.059

Explosion limits of H ₂ /CH ₄ /O ₂ mixtures: Analyticity and dominant kinetics. / Liang, Wenkai; Liu, Zirui; Law, Chung K.
In: Proceedings of the Combustion Institute, Vol. 37, No. 1, 2019, p. 493-500.

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

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T1 - Explosion limits of H 2 /CH 4 /O 2 mixtures

T2 - Analyticity and dominant kinetics

AU - Liang, Wenkai

AU - Liu, Zirui

AU - Law, Chung K.

N1 - Funding Information: It is a pleasure to acknowledge the support of this work by the following honorific fellowships of Princeton University: WL by a Maeder Fellowship and a Harari Fellowship; ZL by an MAE Departmental Fellowship. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.

PY - 2019

Y1 - 2019

N2 - The pressure-temperature explosion limits of H 2 /CH 4 /O 2 mixtures were analyzed computationally and analytically. It is shown that, with the addition of around 5% of H 2 to the mixture, the explosion limit evolves from being monotonic to the non-monotonic Z-shaped response characteristic of H 2 /O 2 explosions. Such transition is much less sensitive compared to the H 2 /CO/O 2 system, and is explained by the different responses of the kinetic parameters corresponding to O and OH radical competitions by H 2 and CH 4. It is further shown that the explosion limits at various conditions can be reproduced well with a reduced mechanism of 22 elementary steps and 17 species. Further eigenvalue analysis with quasi-steady state simplification leads to accurate analytic solutions for the explosion limits, with explicit expressions for the controlling pathways for different H 2 and CH 4 concentrations. Both linear radical-reactant reactions and nonlinear radical-radical reactions of H 2 and CH 4 oxidations are investigated, leading to enhanced insight of this foundational component in the mechanisms of hydrocarbon oxidations and of the efficient utilization of natural gas.

AB - The pressure-temperature explosion limits of H 2 /CH 4 /O 2 mixtures were analyzed computationally and analytically. It is shown that, with the addition of around 5% of H 2 to the mixture, the explosion limit evolves from being monotonic to the non-monotonic Z-shaped response characteristic of H 2 /O 2 explosions. Such transition is much less sensitive compared to the H 2 /CO/O 2 system, and is explained by the different responses of the kinetic parameters corresponding to O and OH radical competitions by H 2 and CH 4. It is further shown that the explosion limits at various conditions can be reproduced well with a reduced mechanism of 22 elementary steps and 17 species. Further eigenvalue analysis with quasi-steady state simplification leads to accurate analytic solutions for the explosion limits, with explicit expressions for the controlling pathways for different H 2 and CH 4 concentrations. Both linear radical-reactant reactions and nonlinear radical-radical reactions of H 2 and CH 4 oxidations are investigated, leading to enhanced insight of this foundational component in the mechanisms of hydrocarbon oxidations and of the efficient utilization of natural gas.

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