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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.

Unlike RANS method, LES method needs more time and much more grids to accurately simulate the spray process. In KIVA, spray process was modeled by Lagrangain-drop and Eulerian-fluid method. The coarse grid can cause errors in predicting the droplet-gas relative velocity, so for reducing grid dependency due to the relative velocity effects, an improved spray model based on a gas-jet theory is used in this work and in order to validate the model seven different size grids were used. In this work, the local dense grid was used to reduce the computation cost and obtain accurate results that also were compared with entire dense grid. Another method to improve computation efficiency is the MUSCL (Monotone Upstream-centered Schemes for Conservation Laws) differencing scheme that was implemented into KIVA3V-LES code to calculate the momentum convective term and reduce numerical errors.