Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points

LB Newcomb, ME Marucci, JR Green - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
LB Newcomb, ME Marucci, JR Green
Physical Chemistry Chemical Physics, 2018pubs.rsc.org
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 …
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.
The Royal Society of Chemistry
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