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In the present study a reduced chemical reaction mechanism for biodiesel surrogate fuel was developed and validated for multi-dimensional engine combustion simulations. An existing detailed methyl butanoate mechanism that contained 264 species and 1219 reactions was chosen to represent the oxygenated portion of the fuel. The reduction process included flux analysis, ignition sensitivity analysis, and optimization of reaction rate constants under constant volume conditions. The current reduced mechanism consists of 41 species and 150 reactions and gives predictions in excellent agreement with those of the comprehensive mechanism. In order to validate the mechanism under biodiesel-fueled engine conditions, it was combined with another skeletal mechanism for n-heptane oxidation. This combined reaction mechanism can be used to adjust the energy content of the fuel, and account for diesel/biodiesel blend engine simulations.

A computational study using multi-dimensional CFD modeling was performed to investigate the effects of physical properties on diesel engine combustion characteristics with bio-diesel fuels. Properties of typical bio-diesel fuels that were either calculated or measured are used in the study and the simulation results are compared with those of conventional diesel fuels. The sensitivity of the computational results to individual physical properties is also investigated, and the results provide information about the desirable characteristics of the blended fuels. The properties considered in the study include liquid density, vapor pressure, surface tension, liquid viscosity, liquid thermal conductivity, liquid specific heat, latent heat, vapor specific heat, vapor diffusion coefficient, vapor viscosity and vapor thermal conductivity. The results show significant effects of the fuel physical properties on ignition delay and burning rates at various engine operating conditions.

In this study we identify components of a typical biodiesel fuel and estimate both their individual and mixed thermo-physical and transport properties. We then use the estimated mixture properties in computational simulations to gauge the extent to which combustion is modified when biodiesel is substituted for conventional diesel fuel. Our simulation studies included both conventional diesel combustion (DI) and premixed charge compression ignition (PCCI). Preliminary results indicate that biodiesel ignition is significantly delayed due to slower liquid evaporation, with the effects being more pronounced for DI than PCCI. The lower vapor pressure and higher liquid heat capacity of biodiesel are two key contributors to this slower rate of evaporation. Other physical properties are more similar between the two fuels, and their impacts are not clearly evident in the present study.

Mass-related properties of four atomizers were estimated with the use of a mechanical transient patternator. The properties presented on a temporal and spatial basis are the axial liquid mass flux, liquid fuel to air ratio, and liquid axial velocity. The data are presented in two formats. The first format consists of the mass-related properties that occurred radially between two planes positioned 2.0 cm and 2.25 cm along the atomizer axis. A second format consists of interpolated contour plots of the axial liquid mass flux for all of the spray systems studied. The atomizers used in the study consisted of three liquid-only high-pressure systems and one air-assist system. Two of the liquid-only high-pressure systems and the air - assist system were operated with a volumetric delivery of 20 mm3 per injection while injecting into ambient conditions. A third liquid-only high-pressure system was operated with a delivery of 15 mm3 per injection.

In previous publications, Singh et al. [1, 2] have shown that direct integration of CFD with a detailed chemistry auto-ignition model (KIVA-CHEMKIN) performs reasonably well for predicting combustion, emissions, and flame structure for stratified diesel engine operation. In this publication, it is shown that the same model fails to predict combustion for partially premixed dual-fuel engines. In general, models that account for chemistry alone, greatly under-predict cylinder pressure. This is shown to be due to the inability of such models to simulate a propagating flame, which is the major source of heat release in partially premixed dual-fuel engines, under certain operating conditions. To extend the range of the existing model, a level-set-based, hybrid, auto-ignition/flame-propagation (KIVA-CHEMKIN-G) model is proposed, validated and applied for both stratified diesel engine and partially premixed dual-fuel engine operation.