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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.

To reproduce the Diesel fuel structural effect on soot formation, the diesel oil surrogate chemical model has been developed, validated using constant volume and applied to 3-D engine calculations using the KIVA-3V code. To better predict soot production, the presence of toluene, A1CH3, which is a product of benzene alkylation, in the reaction mechanism of n-heptane oxidation has been assumed. Soot formation as a solid phase has been simulated via a finite-rate transition of the gaseous precursor of soot, A2R5, to graphite. The final mechanism consists of 68 species and 278 reactions. Reasonable agreement of predictions with constant volume experimental data, on ignition delay times, flame appearance, accumulated amount of soot produced and soot cloud evolution has been achieved. Then, the fuel surrogate model has been applied to 3-D simulation (on a sectored mesh) of the Volvo NED5 DI Diesel engine.