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This paper reports the numerical studies of self-ignition and early combustion process of n-heptane sprays under various diluted air conditions. The numerical simulations employ a detailed chemistry approach, coupled directly with the computational fluid dynamics (CFD). A “subgrid” Partially Stirred Reactor (PaSR) model has been developed to account for the turbulence-chemistry-interaction. This model has been implemented into the KIVA3V CFD code. A detailed chemical mechanism of reduced size (65 species and 273 elementary reactions) for the n-heptane fuel has been derived and applied to the simulations of spray combustion. The studies focus on sprays injected into a high-pressure constant-volume chamber. Firstly, the validation of the current numerical model has been carried out for the case in which the injection and initial conditions are similar to those used in the “classical” Aachen experiments (50bar and 800K).