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The possibility to operate current diesel engines in dual-fuel mode with the addition of an alternative fuel is fundamental to accelerate the energy transition to achieve carbon neutrality. The simulation of the dual- fuel combustion process with 0D/1D combustion models is fundamental for the performance prediction, but still particularly challenging, due to chemical interactions of the mixture. The authors defined a novel data-driven workflow for the development of combustion reaction mechanisms and used it to generate a dual-fuel mechanism for Ammonia and Diesel Primary Reference Fuels (DPRF) suitable for efficient combustion simulations in heavy duty engines, with variable cetane number Diesel fuels. A baseline reaction mechanism was created by merging the detailed ammonia mechanism by Glarborg et al. with reaction pathways for n- hexadecane and 2,2,4,4,6,8,8-heptamethylnonane from a well-established multi-component fuel mechanism.

The present work proposes a methodology for diesel engine development using multi-dimensional CFD and computer optimization. A multi-objective genetic algorithm coupled with the KIVA3V Release 2 code was used to optimize a high speed direct injection (HSDI) diesel engine for passenger car applications. The simulations were conducted using high-throughput computing with the CONDOR system. An automated grid generator was used for efficient mesh generation with 11 variable piston bowl geometry parameters. The first step in the procedure was to search for an optimal nozzle and piston bowl design. In this case, spray targeting, swirl ratio, and piston bowl shape were optimized separately for two full-load cases using simpler efficient combustion models (the characteristic time scale model and the shell ignition model). The optimal designs from the two optimizations were then validated using a combustion model with detailed chemistry (KIVA-CHEMKIN model and ERC n-heptane mechanism).