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.

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Frequently the question arises in what sense numerical simulation can be considered predictive if prior model tuning with test results is necessary. In this paper a summary of the present Computational Fluid Dynamics (CFD) simulation methods for in-cylinder modelling is presented with a focus on combustion processes relevant for large engines. The current discussion about the sustainability of internal combustion engines will have a strong impact on applying advanced CFD methods in industrial processes. It is therefore included in the assessment. Simplifications and assumptions of turbulence, spray, and combustion models, as well as uncertainties of model boundary conditions, are discussed and the future potential of an advanced approach like Large Eddy Simulation (LES) is evaluated. It follows that a high amount of expertise and a careful evaluation of the numerical results will remain necessary in the future to apply the best-suited models for a given combustion process. New chemical mechanisms will have to be developed in order to represent prospective fuels like hydrogen or OME. Multi-injection or dual fuel combustion will further pose high requirements to the numerical methods. Therefore, the further development and validation of advanced mixture, combustion and emission models will remain important. Close cooperation between academia, code suppliers and engine manufacturers could promote the necessary progress.

Dual fuel combustion depicts a possible alternative to reduce emissions from large engines and is characterized by injecting a small amount of diesel fuel into a lean natural gas–air mixture. Thereby, the presence of autoignition, diffusive and premixed combustion determine the high complexity of this process. In this work, an Extended Coherent Flame Model was adapted to consider the effect of natural gas on the ignition delay time. This model was afterward utilized to simulate 25 consecutive engine cycles employing LES. In this framework, the ensemble-average flow field was compared to a RANS solution to assess the advantages of LES in terms of the prediction of the in-cylinder flow field. A detailed investigation of the heat release characteristic showed that natural gas already highly contributes to the heat release at the beginning of combustion. Furthermore, a methodology to investigate the turbulent combustion regimes was utilized. It could be ascertained that the combustion mainly occurs in the regime of thin reaction zones. Possible triggers of cycle-to-cycle variations were determined in the velocity fluctuations in the cylinder axis direction and the flame formation in the gaps between the spray plume. The findings support the understanding of dual fuel combustion and serve as a basis for developing future combustion models.

Ammonia preparation from urea-water solutions is a key feature to ensure an effective reduction of nitrogen oxides in selective catalytic reduction (SCR) systems. Thereby, air-assisted nozzles provide fine sprays, which enhance ammonia homogenization. In the present study, a methodology was developed to model the spray formation by means of computational fluid dynamics (CFD) for this type of atomizer. Experimental validation data was generated in an optically accessible hot gas test bench using a shadowgraphy setup providing droplet velocities and size distributions at designated positions inside the duct. An adaption of the turbulence model was performed in order to correct the dispersion of the turbulent gas jet. The spray modeling in the near nozzle region is based on an experimentally determined droplet spectrum in combination with the WAVE breakup model. This methodology was applied due to the fact that the emerging two-phase flow will immediately disintegrate into a fine spray downstream the nozzle exit, which is also known from cavitating diesel nozzles. The suitability of this approach was validated against the radial velocity and droplet size distributions at the first measurement position downstream the nozzle. In addition, the simulation results serve as a basis for the investigation of turbulent dispersion phenomena and evaporation inside the spray.