Data-Driven Combustion Kinetic Modeling Concept of Alternative Alcohol-to-Jet (ATJ) Fuel

Development of a surrogate and its comprehensive compact chemical kinetic mechanism for the combustion of Alcohol-To-Jet fuel

“…As can be seen from Fig. 1, ATJ fuel has a more pronounced high temperature regime resulting a narrower NTC region in comparison with conventional jet Reaction Kinetics, Mechanisms and Catalysis (2024) 137:1619-1634 fuels, since a higher activation energy is needed for the reactions of H atom abstraction and alkyl radical oxidation [20]. Finally, the OOQOOH radical forms an OH radical and ketohydroperoxides of the fuel iso-paraffins which decompose to the β-scission products.…”

“…The produced fuel radicals including iso-dodecane and iso-cetane radicals which have a heavily branched structure resulting a low reactivity, are depleted through the reaction channel of RO2 production. In comparison with normal paraffins, these isoparaffins in the structure of ATJ fuel which undergoing impeded H-shifting due to the stable 5-membered transition state rings and have a very stable type of C-H primary bonds, need a larger amount of energy to break [20]. In the next stage, an intramolecular hydrogen abstraction converts the alkylperoxy radicals to the alkylhydroperoxy radical (QOOH) form of the fuel iso-paraffins which in turn generate peroxy-alkylhydroperoxides (OOQOOH) via a second O2 addition process.…”

“…In recent years, a series of investigations were directly dedicated to ATJ fuel, and contributed to improving the combustion understanding of the fuel [15][16][17][18][19][20][21]. Guzman et al [15] conducted Single pulse shock tube experiments to determine the pyrolytic and oxidative decomposition products of an alcohol-to-jet fuel at 4 bar nominal pressure, 2 ms nominal reaction time, and temperatures ranging from 900 to 1550 K. They developed a detailed iso-alkane kinetic model against the experimental results, and a good agreement was observed between the empirical and simulated data.…”

“…It is observed that blends consisting of 0-60% by volume of ATJ fuel produced nearly identical first stage ignition delays. Kim et al [20] developed a data-driven chemical kinetic mechanism based on the HyChem approach to model ATJ ignition delay that they measured in a shock tube and RCM at just 2 MPa and stoichiometric condition. The model could emulate the empirical ignition delay at the certain points with a good agreement.…”

“…Fig.1Ignition delay time results of the developed mechanism of this study at P = 20 bar for stoichiometric conditions, against the shock tube and RCM experimental data of ATJ and iso-dodecane fuel species[14,20,27] …”