TY - GEN A1 - Hernandez, Astrid Ramirez A1 - Kathrotia, Trupti A1 - Methling, Torsten A1 - Braun-Unkhoff, Marina A1 - Riedel, Uwe T1 - An upgraded chemical kinetic mechanism for ISO-Octane Oxidation: prediction of polyaromatics formation in Laminar Counterflow Diffusion Flames T2 - Journal of Engineering for Gas Turbines and Power N2 - Iso-octane is widely recognized as a prominent candidate to represent the oxidation of iso-alkanes within jet fuel and gasoline surrogates. This work evaluated a chemical kinetic mechanism for iso-octane focusing on the model's capability to predict the formation of polycyclic aromatic hydrocarbons (PAHs). As the model is intended to be further coupled with soot models, the chemical kinetic mechanism must supply good predictability of the formation and consumption of PAHs considered as major soot precursors. A first validation of the iso-octane submodel as incorporated within ESTiMatE-Mech, using experimental data from literature, reveals the need to improve the submodel. Considerable deviations were observed in the prediction of the PAHs, although concentration profiles of major species and fundamental combustion properties, here ignition delay time and laminar flame speed, were accurately predicted. Through rate of production and sensitivity analyses of the mechanism, nine reactions were identifie Y1 - 2023 U6 - https://doi.org/10.1115/1.4056096 SN - 0742-4795 VL - 145 IS - 6 PB - ASME International ER - TY - GEN A1 - Schlichting, Samuel A1 - Methling, Torsten A1 - Oßwald, Patrick A1 - Zinsmeister, Julia A1 - Riedel, Uwe A1 - Köhler, Markus T1 - Numerical prediction of research octane numbers via a quasi-dimensional two-zone cylinder model T2 - Applications in Energy and Combustion Science Y1 - 2022 U6 - https://doi.org/10.1016/j.jaecs.2022.100079 SN - 2666-352X VL - 11 PB - Elsevier BV ER - TY - GEN A1 - Ramirez Hernandez, Astrid A1 - Kathrotia, Trupti A1 - Methling, Torsten A1 - Braun-Unkhoff, Marina A1 - Riedel, Uwe T1 - An upgraded chemical kinetic mechanism for ISO-Octane Oxidation: prediction of polyaromatics formation in Laminar Counterflow Diffusion Flames T2 - Volume 2: Coal, Biomass, Hydrogen, and Alternative Fuels; Controls, Diagnostics, and Instrumentation; Steam Turbine N2 - Iso-octane is widely recognized as a prominent candidate to represent the oxidation of iso-alkanes within jet fuel and gasoline surrogates. This work evaluated a chemical kinetic mechanism for iso-octane focusing on the model’s capability to predict the formation of polycyclic aromatic hydrocarbons (PAHs). As the model is intended to be further coupled with soot models, the chemical kinetic mechanism must supply good predictability of the formation and consumption of PAHs considered as major soot precursors. A first validation of the iso-octane sub-model as incorporated within ESTiMatE-Mech, using experimental data from literature, reveals the need to improve the sub-model. Considerable deviations were observed in the prediction of the PAHs, although concentration profiles of major species and fundamental combustion properties such as ignition delay time and laminar flame speed were accurately predicted. Through rate of production and sensitivity analyses of the mechanism, nine reactions were identified to have a strong influence in the (over)prediction of the PAHs. These reactions have been modified based on information gathered from literature resulting in an updated version of the mechanism called ESTiMatE-Mech_mod. Simulation results with this modified mechanism showed that this updated mechanism is now capable of predicting well the targeted PAHs, while retaining the good initial prediction of the major species concentration profiles as well as of laminar flame speeds and ignition delay times. Y1 - 2022 SN - 978-0-7918-8598-7 U6 - https://doi.org/10.1115/GT2022-83053 PB - American Society of Mechanical Engineers ER -