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In this paper, computation fluid dynamics (CFD) simulations are employed to describe the effect of flow parameters on the formation of soot and NOx in a heavy duty engine under low load and high load. The complexity of diesel combustion, specially when soot, NOx and other emissions are of interest, requires using a detailed chemical mechanism to have a correct estimation of temperature and species distribution. In this work, Multiple Representative Interactive Flamelets (MRIF) method is employed to describe the chemical reactions, ignition, flame propagation and emissions in the engine. A phenomenological model for soot formation, including soot nucleation, coagulation and oxidation with O2 and OH is incorporated into the flamelet combustion model. Different strategies for modelling NOx are chosen to take into account the longer time scale for NOx formation. The numerical results are compared with experimental data to show the validity of the model for the cases under study.

Heavy-duty direct injection compression ignition (DICI) engine running on methanol is studied at a high compression ratio (CR) of 27. The fuel is injected with a common-rail injector close to the top-dead-center (TDC) with two injection pressures of 800 bar and 1600 bar. Numerical simulations using Reynold Averaged Navier Stokes (RANS), Lagrangian Particle Tracking (LPT), and Well-Stirred-Reactor (WSR) models are employed to investigate local conditions of injection and combustion process to identify the mechanism behind the trend of increasing nitrogen oxides (NOx) emissions at higher injection pressures found in the experiments. It is shown that the numerical simulations successfully replicate the change of ignition delay time and capture variation of NOx emissions.

In this reported work, 2-dimsensional computational fluid dynamics studies of n-heptane combustion and soot formation processes in the Sandia constant-volume vessel are carried out. The key interest here is to elucidate how the chemical kinetics affects the combustion and soot formation events. Numerical computation is performed using OpenFOAM and chemistry coordinate mapping (CCM) approach is used to expedite the calculation. Three n-heptane kinetic mechanisms with different chemistry sizes and comprehensiveness in oxidation pathways and soot precursor formation are adopted. The three examined chemical models use acetylene (C2H2), benzene ring (A1) and pyrene (A4) as soot precursor. They are henceforth addressed as nhepC2H2, nhepA1 and nhepA4, respectively for brevity. Here, a multistep soot model is coupled with the spray combustion solver to simulate the soot formation/oxidation processes.