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To reproduce the Diesel fuel structural effect on soot formation, the diesel oil surrogate chemical model has been developed, validated using constant volume and applied to 3-D engine calculations using the KIVA-3V code. To better predict soot production, the presence of toluene, A1CH3, which is a product of benzene alkylation, in the reaction mechanism of n-heptane oxidation has been assumed. Soot formation as a solid phase has been simulated via a finite-rate transition of the gaseous precursor of soot, A2R5, to graphite. The final mechanism consists of 68 species and 278 reactions. Reasonable agreement of predictions with constant volume experimental data, on ignition delay times, flame appearance, accumulated amount of soot produced and soot cloud evolution has been achieved. Then, the fuel surrogate model has been applied to 3-D simulation (on a sectored mesh) of the Volvo NED5 DI Diesel engine.