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This paper describes an analysis of the Diesel Oil Surrogate (DOS) model used at Chalmers University (Sweden), including 70 species participating in 310 reactions, and subsequent improvements prompted by the model's systematic tendency to under-predict the combustion intensity in simulations of kinetically-driven combustion modes, e.g. Homogeneous Charged Compression Ignition (HCCI). Key bases of the model are the properties of a model Diesel fuel with the molecular formula C14H28. In the vapor phase, a global reaction decomposes the starting fuel, C14H28, into its constituent components; n-heptane (C7H16) and toluene (C7H8). This global reaction was modified to yield a higher n-heptane:toluene ratio, due to the importance of preserving an n-heptane-like cetane number.

Computational simulations of the spray combustion and emissions formation processes in a heavy-duty DI diesel engine and in a small-bore DI diesel engine with a complicated injection schedule were performed by using the modified KIVA3V, rel. 2 code. Some initial parameter sets varying engine operating conditions, such as injection pressure, injector nozzle diameter, EGR load, were examined in order to evaluate their effects on the engine performance. Full-scale combustion chamber representations on 360-deg, Cartesian and polar, multiblock meshes with a different number of sprays have been used in the modelling unlike the conventional approach based on polar sector meshes covering the region around one fuel spray. The spray combustion phenomena were simulated using the detailed chemical mechanism for diesel fuel surrogate (69 species and 306 reactions).