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In this work, large eddy simulation (LES) with a K-equation subgrid turbulent kinetic energy model is implemented into the CFD code KIVA3V to study the features of liquid fuel spray and combustion using gradually varying grid in a constant volume chamber. The characteristic time-scale combustion model (CTC) incorporating a turbulent timescale is adopted to predict the combustion process and the SHELL auto-ignition model is used to predict auto-ignition. Combustion is also simulated using Parallel Detailed Chemistry with Lu's n-heptane reduced mechanism (58 species), which has been added into the KIVA3V-LES code. The computational results are compared with Sandia experimental data for non-reacting and reacting cases. As a result, LES can capture the complex structure of the spray and temperature distribution as well as the trend of ignition delay and flame lift-off length variations. Better results are obtained using the Parallel Detailed Chemistry than the CTC model.

Detailed chemical kinetics is essential for accurate prediction of combustion performance as well as emissions in practical combustion engines. However, implementation of that is challenging. In this work, dynamic adaptive chemistry (DAC) is integrated into large eddy simulations (LES) of an n-heptane spray flame in a constant volume chamber (CVC) with realistic application conditions. DAC accelerates the time integration of the governing ordinary differential equations (ODEs) for chemical kinetics through the use of locally (spatially and temporally) valid skeletal mechanisms. Instantaneous flame structures and global combustion characteristics such as ignition delay time, flame lift-off length (LOL) and emissions are investigated to assess the effect of DAC on LES-DAC results. The study reveals that in LES-DAC simulations, the auto-ignition time and LOL obtain a well agreement with experiment data under different oxygen concentrations.