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The use of biodiesel in conventional diesel engines results in increased NOx emissions; this presents a barrier to the widespread use of biodiesel. The origins of this phenomenon were investigated using the CFD KIVA3V code, which was modified to account for the physical properties of biodiesel and to incorporate semi-detailed mechanisms for its combustion and the formation of emissions. Parametric φ-T maps and 3D engine simulations were used to assess the impact of using oxygen-containing fuels on the rate of NO formation. It was found that using oxygen-containing fuels allows more O₂ molecules to present in the engine cylinder during the combustion of biodiesel, and this may be the cause of the observed increase in NO emissions.

The CFD model, based on the LANL KIVA-3 computer code, modified to account for the multi-step dimethyl ether, DME/air, oxidation chemistry, was developed and used to study the neat DME combustion dynamics in a constant volume at Diesel-like conditions and in the Volvo AH10A245DI Diesel engine. Constant volume simulations confirm high ignition quality of neat DME in air. The results of engine modeling illustrate that the injection schedule used for Diesel fuel is not optimal for DME. Surprisingly, the positive gain and peak pressure levels comparable with those for Diesel fuel were obtained using an early (∼ -20 ATDC) injection through a nozzle of a larger diameter at reduced injection pressures and velocities (∼150m/s) preventing too rapid spray atomization. At these conditions, combustion heat release has a specific two-stage character with a peak value placed behind the TDC.

A validation study of the numerical model of n-heptane spray combustion based on experimental constant-volume data [1] was done, by comparing auto-ignition delays for different pre - turbulence levels and initial temperatures, flame contours, and soot distributions under Diesel-like conditions. The basic novelty of the methodology developed in [2] - [3] is the implementation of the partially stirred reactor (PaSR) model accounting for detailed chemistry / turbulence interactions. It is based on the assumption that the chemical processes proceed in two successive steps: micro mixing, simulated on a sub - grid scale, is followed by the reaction act. When the all Re number RNG k-ε or LES models are employed, the micro mixing time can be consistently defined giving the combustion model a “well-closed” form incorporated into the KIVA-3V code.

An investigation of the possibility to extend the 3-dimensional modeling capabilities from conventional diesel to the HCCI combustion mode simulation was carried out. Experimental data was taken from a single cylinder engine operating with early injections for the HCCI and a split-injection (early pilot+main) for the high speed Diesel engine operation. To properly phase the HCCI mode in the experiments, high amounts of cooled EGR and a decreased compression ratio were used. In numerical simulation performed using KIVA3-V code, modified to incorporate the Detailed Chemistry Approach the same conditions were reproduced. Special attention is paid on the analysis of the events leading up to the auto-ignition, which was reasonably well predicted.

Until recently, the application of the detailed chemistry approach as a predictive tool for engine modeling has been sort of a “taboo” for different reasons, mainly because of an exaggerated rigor to the chemistry/turbulence interaction modeling. In terms of this ideology, if the interaction cannot be simulated properly, the detailed chemistry approach makes no sense. The novelty of the proposed methodology is the coupling of a generalized partially stirred reactor, PaSR, model with the high efficiency numerics to treat detailed oxidation kinetics of hydrocarbon fuels. In terms of this approach, chemical processes are assumed to proceed in two successive steps: the reaction follows after the micro-mixing is completed on a sub-grid scale.