A comprehensive kinetic modeling study of hydrogen combustion with uncertainty quantification

Combustion, Chemistry, and Carbon Neutrality

“…Uncertainty analyses are reported for fuels and compounds with current and future energy system relevance, including H 2 , ,, H 2 -enriched natural gas, NH 3 /H 2 blends, biogas, and syngas. , Useful insight may be gained into overall model uncertainties, recognizing interdependent parameters in realistic systems with numerous species. Uncertainties in the chemical mechanism will influence a valid assessment of the system’s performance, e.g., regarding pollutant emissions, when chemical information is embedded into more complex modeling situations such as for gas turbines, industrial furnaces, engines, , as well as turbulent and spray flames. ,, Because of the increasing practical relevance of chemical models for engine design, interesting aspects concern uncertainty quantification in species-rich chemical models for realistic fuels such as gasoline .…”

“…110,291−299 Frameworks and toolboxes for mechanism optimization are being developed that can be applied for widely used types of reactors and other combustion-relevant configurations (see Section 2.1). 299 Uncertainty analyses are reported for fuels and compounds with current and future energy system relevance, including H 2 , 291,293,300 H 2 -enriched natural gas, 301 NH 3 /H 2 blends, 302 biogas, 303 and syngas. 291,304 Useful insight may be gained into overall model uncertainties, recognizing interdependent parameters in realistic systems with numerous species.…”

“…371 The pressure-dependent H + O 2 + M reaction competes with the main chainbranching reaction H + O 2 → OH + O, and this competition is not only of major influence for the H 2 /O 2 explosion limits but is also highly important for the combustion behavior of many fuels besides hydrogen. 41,243,369 300 New conditions such as encountered in oxyfuel combustion (Section 3.1), low-temperature combustion with exhaust gas recirculation (EGR), flameless oxidation, or moderate and intense low oxygen dilution (MILD) combustion, motivated recent JSR experiments targeting the H 2 /O 2 oxidation reactions in the presence of CO 2 or H 2 O. 374 Valuable experimental validation data for such highly diluted systems were provided, and the analysis with current reaction kinetic models showed the effects of these bath gases to be largely connected to the thirdbody collider efficiencies in the important pressure-dependent reactions.…”

“…Konnov has recently analyzed the relevant transport data and reaction kinetics for the H 2 /O 2 system, based on an in-depth inspection of previous results and mechanisms 373. A most recent hydrogen combustion mechanism was provided by Wang et al, who analyzed and restricted the kinetics with uncertainty quantification (see also Section 2.2) 300. They used a training set from numerous validation targets including shock tube, RCM, JSR, PFR, and premixed laminar flame experiments and demonstrated good performance of the optimized model to predict data from and outside the training set.…”