Hierarchical Auto-Ignition and Structure-Reactivity Trends of C2–C4 1-Alkenes

Ignition delay times of small alkenes are a valuable constraint for the refinement core kinetic mechanism hydrocarbons used in representing combustion properties real fuels. Moreover, chemical reactivity comparison those provides reference object-oriented fuel design and logical utilization. In this study, ignition C2–C4 (ethylene, propene 1-butene) were measured behind reflected shock waves first, with fixed oxygen concentration (XO2 = 6%) equivalence ratio (? 1.0) at various pressures 1.2, 4.0 16.0 atm, order to facilitate comparison. Three chemical-based-Arrhenius-type correlations covering wide range temperature, pressure, ratio, dilution proposed. The simplified reaction network pyrolysis oxidation 1-alkenes was depicted relying on classes alkenes. Nine generally accepted mechanisms simulate by study as well literature. All models show reasonable structure-reactivity trends all three alkenes, but only NUIGMech 1.1 is capable quantificationally tested conditions. Generally, ethylene exhibits highest while presents lowest high temperatures. Analyses sensitivity flux indicate that main pathway chain-branching, which accelerates accumulation free radical pools, especially ? atom, ? atom ?H radical, results ethylene. For 1-butene, due presence allylic site, consumption radicals becomes decisive step mostly consumed H?2 radical. However, there no such efficient pathways formation during process, 1-butene efficient. Thus, higher compared propene.