Investigation of the NH3 consumption and H2O/NO formation during the oxidation of n-heptane and iso-octane blended with ammonia

Abstract

Adding highly active fuels with ammonia is a compromising way to increase the mixture's reactivity. However, there are very few studies blending ammonia with large hydrocarbons, such as n-heptane and isooctane. In this study, the NH3, NO, and H2O time-histories were simultaneously measured during the oxidation of ammonia/n-heptane and ammonia/isooctane mixtures (equivalence ratio ϕ ∼ 1.2) in a shock tube. For the ammonia/n-heptane mixture, a reduced kinetics model, the Wang 2023 model, shows the best predictions in terms of the mixture reactivity and the H2O production but underpredicts the NO plateau. For the ammonia/isooctane mixture, the CRECK_TPRF_Alcohols_NOx (CRECK) model is the only available kinetics model containing ammonia and isooctane mechanisms. The CRECK model captures the H2O plateau but underpredicts the ammonia/isooctane mixture reactivity and the NO plateau. Detailed analyses are conducted based on the Wang 2023 and CRECK models. Rate-of-production (ROP) analyses reveal that: the consumption or formation pathways of the three species in the two models are basically the same but the magnitudes of the ROPs are quite different, especially for the NO formation; the reaction of ethylene or propylene with NH2 radical in the Wang 2023 model also contributes significantly to the NH3 consumption but they are not considered in the CRECK model. Sensitivity analyses show that: H + O2 = O + OH is the most promoting reaction for both mixtures and models; however, several reactions show strong effects in one mixture while having little effect in another mixture, or even playing an opposite effect. After modifying or adding some key reactions, the Wang 2023 and CRECK models get significantly improved in predicting the species' time-history during the oxidation of the ammonia/n-heptane or ammonia/isooctane mixture.