Dual fuel reaction mechanism 2.0 including NOx formation and laminar flame speed calculations using methane/propane/n-heptane fuel blends

Abstract

This study presents the further development of the TUWien dual fuel mechanism, which was optimized for simulating ignition and combustion in a rapid compression expansion machine (RCEM) in dual fuel mode using diesel and natural gas at pressures higher than 60 bar at the start of injection. The mechanism is based on the Complete San Diego mechanism with n-heptane extension and was attuned to the RCEM measurements to achieve high agreement between experiments and simulation. This resulted in a specific application area. To obtain a mechanism for a wider parameter range, the Arrhenius parameter changes performed were analyzed and updated. Furthermore, the San Diego nitrogen sub-mechanism was added to consider NOx formation. The ignition delay time-reducing effect of propane addition to methane was closely examined and improved. To investigate the propagation of the flame front, the laminar flame speed of methane-air mixtures was simulated and compared with measured values from literature. Deviations at stoichiometric and fuel-rich conditions were found and by further mechanism optimization reduced significantly. To be able to justify the parameter changes performed, the resulting reaction rate coefficients were compared with data from the National Institute of Standards and Technology chemical kinetics database.