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The paper presents the development of a novel approach to the solution of detailed chemistry in internal combustion engine simulations, which relies on the analytical computation of the ordinary differential equations (ODE) system Jacobian matrix in sparse form. Arbitrary reaction behaviors in either Arrhenius, third-body or fall-off formulations can be considered, and thermodynamic gas-phase mixture properties are evaluated according to the well-established 7-coefficient JANAF polynomial form. The current work presents a full validation of the new chemistry solver when coupled to the KIVA-4 code, through modeling of a single cylinder Caterpillar 3401 heavy-duty engine, running in two-stage combustion mode.

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).