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Issue 23, 2018
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Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points

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Abstract

The explosion limits of hydrogen–oxygen mixtures are macroscopic, temperature–pressure boundaries that divide the overall chemistry of hydrogen oxidation into slow-burning and explosive regimes. Here, we demonstrate that it is possible to recover the three chemical explosion limits of H2/O2 mixtures from nonequilibrium stochastic trajectories. This demonstration relies on the finding that, in explosive regimes, these trajectories have the quantitative features of a dynamical phase transition. Through computer simulations for both a generic and a reduced model for hydrogen oxidation, we find only one dominant reactive phase at temperatures below the explosion limits. At temperatures above the limits, however, a second phase transiently emerges from the chemistry. By locating the pseudo-critical temperature where two reactive phases are distinguishable, we construct all three explosion-limit boundaries for model hydrogen–oxygen mixtures of finite size.

Graphical abstract: Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points

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Publication details

The article was received on 07 Feb 2018, accepted on 23 May 2018 and first published on 24 May 2018


Article type: Paper
DOI: 10.1039/C8CP00905H
Citation: Phys. Chem. Chem. Phys., 2018,20, 15746-15752
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    Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points

    L. B. Newcomb, M. E. Marucci and J. R. Green, Phys. Chem. Chem. Phys., 2018, 20, 15746
    DOI: 10.1039/C8CP00905H

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