Dual fuel combustion exhibits a high degree of complexity due to the presence of different fuels like diesel and natural gas in initially different physical states and a spatially strongly varying mixing ratio. Optimizing this combustion process on an engine test bench is costly and time consuming. Cost reduction can be achieved by utilizing simulation tools. Although these tools cannot replace the application of test benches completely, the total development costs can be reduced by an educated combination of simulations and experiments. A suitable model for describing the reactions taking place in the combustion chamber is required to correctly reproduce the dual fuel combustion process. This is why in the presented study, four different reaction mechanisms are benchmarked to shock tube (ST) and rapid compression machine (RCM) measurements of ignition delay times (IDTs) at pressures between 60 and 100 bar and temperatures between 671 and 1284 K. To accommodate dual fuel relevant diesel-natural gas mixtures, methane–propane–n-heptane mixtures are considered as the surrogate. Additionally, the mechanisms AramcoMech 1.3, 2.0 and 3.0 are tested for methane–propane mixtures. The influence of pressure and propane/n-heptane content on the IDT based on the measurements is presented and the extent to which the mechanisms can reflect the IDT-changes discussed.

In this study, a reaction mechanism is presented that is optimized for the simulation of the dual fuel combustion process using n-heptane and a mixture of methane/propane as surrogate fuels for diesel and natural gas, respectively. By comparing the measured and calculated ignition delay times (IDTs) of different homogeneous methane–propane–n-heptane mixtures, six different n-heptane mechanisms were investigated and evaluated. The selected mechanism was used for computational fluid dynamics (CFD) simulations to calculate the ignition of a diesel spray injected into air and a natural gas–air mixture. The observed deviations between the simulation results and the measurements performed with a rapid compression expansion machine (RCEM) and a combustion vessel motivated the adaptation of the mechanism by adjusting the Arrhenius parameters of individual reactions. For the identification of the reactions suitable for the mechanism adaption, sensitivity and flow analyzes were performed. The adjusted mechanism is able to describe ignition phenomena in the context of natural gas–diesel, i.e., dual fuel combustion.

This study presents the further development of the TU Wien 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 NO_x 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.