Updated Kinetic Mechanism for High-Pressure Hydrogen Combustion

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

“…Subsequent high-level quantum chemistry calculations of this rate constant [64] significantly differ from these measurements [63] predicting higher rates at high temperatures and lower rates at room temperature as compared to recommendations of Baulch et al [65]. Shimizu et al [43] proposed slight modification (by 8%) to the rate constant of Li et al Table 1 H/O kinetic mechanism, units are cm 3 -mole -s -cal -K, k = AT n exp(ÀE a /RT). Notation: UF -uncertainty factor, ''='' -the same rate constant as in the current mechanism, ''0'' -absent, ''rev'' -reverse reaction.…”

“…In the present work, the rate constants implemented in the Konnov mechanism [6] are compared with those from the other models published since 2008 [22,33,42,43]. It is demonstrated in the following that consensus on at least some of the hydrogen reactions can be reached often thanks to recent careful measurements of Hong et al [44][45][46][47][48].…”

“…Shimizu et al [43] also preferred the rate constant of Troe [66], yet mistakenly used only the first term of the above expression from Baulch et al [67]. For the high-pressure rate constant Hong et al [42] referred on Bates et al [70] yet used the expression which is more than 6 times higher than the original one.…”

“…The sources of the rate constants implemented in other models [6,22,33,42,43] are also shown. All reactions are reversible; in the modeling, the reverse rate constants were calculated from the forward rate constants and thermodynamic data by the Chemkin interpreter code [52].…”

“…The models considered in the present work [6,22,33,42,43] share the same list of species. 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.…”