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This paper studied the knock combustion process in gasoline HCCI engines. The complex chemical kinetics was implemented into the three-dimensional CFD code with LES (Large eddy simulation) to study the origin of the knock phenomena in HCCI combustion process. The model was validated using the experimental data from the cylinder pressure measurement. 3D-CFD with LES method gives detailed turbulence, species, temperature and pressure distribution during the gasoline HCCI combustion process. The simulation results indicate that HCCI engine knock originates from the random multipoint auto-ignition in the combustion chamber due to the slight inhomogeneity. It is induced by the significantly different heat release rate of high temperature oxidation (HTO) and low temperature oxidation (LTO) and their interactions.