The objective of this thesis is to develop of various surrogate fuels with computational engine simulation tools based on stochastic reactor models (SRMs) in direct injection engines (DI). The SRM is based on probability density function (PDF) approach which has important ability to calculate complex reactions, energy equations and mass transfer. It is also successful to control the effects of inhomogeneities and turbulence with low computational cost. Since the diesel fuel is very complex to solve in numerical tools, surrogate fuels were tested in this study. N-heptane, n-heptane / toluene and n-heptane / isooctane mixtures were used as surrogate fuels due to their physical and chemical properties were very close to diesel fuel. These fuels were tested under different injection timings and the calculated results were compared with an experimental study’s data. Comparison of ignition delay results demonstrate a good agreement between theoretical and experimental data, but soot formations were different when compared to literature and reference study. Fuel properties, structures or discrepancy between engine operating conditions and numerical model could be the cause of these differences.