From electronic structure to combustion model application for acrolein chemistry Part Ⅱ: Acrolein + H?2 reactions and the development of acrolein sub-mechanism

摘要

? 2022 The Combustion InstituteAcrolein, as one of the most hazardous aldehydes, can be formed among the carbonyls from the combustion of bio-fuels or mixtures of bio- and conventional fuels. Moreover, acrolein is also an important combustion intermediate in the oxidations of higher unsaturated hydrocarbons. A deep understanding of acrolein combustion chemistry will be useful for the kinetic modeling of higher hydrocarbons and ultimately practical fuels, with the acrolein reaction subset expected to be an important building block. In this work, the reaction system of acrolein + H?2, which is critical in controlling the reactivity of acrolein at low to intermediate temperatures (800–1000 K), was theoretically studied. Subsequently, by lumping the data calculated in this study, its companion work on the reaction system of acrolein + ? in Part Ⅰ, other related high precision theoretical calculation studies and the relevant data estimated in the trusted models, a detailed chemical kinetic sub-mechanism has been developed to describe the directly related combustion reactions of acrolein. The kinetic, thermodynamic and transport data in the acrolein sub-mechanism were used to update and develop the base mechanism, AramcoMech 3.0. The updated model was then validated against ignition delay times (IDT) of acrolein measured in shock tube by Chatelain et al. Fuel 135 (2014) 498, burning velocity of acrolein measured by Gibbs and Calcote J. Chem. Engineer. Data 4 (1959) 226, species profiles from jet-stirred reactor for propene oxidation presented by Burke et al. Combustion and Flame 161 (2014) 2765.