Explosion limits of hydrogen-oxygen mixtures from nonequilibrium critical points

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 H 2 /O 2 mixtu...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2018, Vol.2 (23), p.15746-15752
Hauptverfasser: Newcomb, Lucas B, Marucci, Michael E, Green, Jason R
Format: Artikel
Sprache:eng
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Zusammenfassung: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 H 2 /O 2 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. All three explosion limits of hydrogen oxidation are nonequilibrium critical points that terminate the coexistence of slow-burning and autoigniting dynamical phases.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp00905h