Computational kinetics and sensitivity analysis of hydrogen–oxygen combustion

Abstract

Kinetic modeling calculations on the H2–O2 system have been carried out with an extensive reaction set to probe the vicinity of the three explosion limits. Sensitivity analysis is used throughout this investigation to study system behavior, in particular, to elucidate mechanistic details. The concentrations and sensitivity profiles are discussed in light of the appropriate experimental results and existing theories of hydrogen combustion. The results indicate the present model to be useful over a wide pressure–temperature range. The reaction set is also used to probe the sensitivities for an experimental study designed to measure the rate constant of an important elementary reaction, H+O2+M→HO2+M, involved in this system. The versatility of the reaction set is also demonstrated by a study of a related chemical reaction, the decomposition of hydrogen peroxide. Finally, prospects for utilizing the methods and results of this study to examine other complex kinetic schemes are discussed.

The effect of temperature on the adiabatic burning velocities of diluted hydrogen flames: A kinetic study using an updated mechanism

“…Rare recent mechanisms, e.g., [36], include reactions of ozone even though Dougherty and Rabitz [49] demonstrated that pertinent reactions are not important over all conditions of hydrogen oxidation covering three explosion limits. Likewise vibrationally or electronically excited species are not considered in the contemporary combustion models, although some disputable arguments were put forward in the literature, e.g., [50].…”

On the role of excited species in hydrogen combustion

“…Contemporary detailed kinetic schemes silently ignore reactions of ozone and of excited species. For instance, reactions of ozone are not included since Dougherty and Rabitz [174] demonstrated that pertinent chemistry is not important over all conditions of hydrogen oxidation covering three explosion limits. Although possible channels of excited atomic oxygen formation were considered [54], their role remained uncertain.…”

Bifurcation Behavior of Premixed Hydrogen/Air Mixtures in a Continuous Stirred Tank Reactor

“…These turning points separate the first branch (lower pressures) from the second branch (higher pressures). The two ignition branches are reminiscent of the first and second explosion limits (Dougherty and Rabitz, 1980;Galand, 1981;Gray et al, 1984;Chin nick et al, 1986;Griffiths and Scott, 1987;Baulch .et aI., 1988;Gray and Scott, 1990;Johnson et al; (Gray and Scott, 1990). …”