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The comprehensive engine simulation code, WAVE, is extended to include a knock sub-model. A hydrocarbon autoignition model based on a degenerate chain-branching mechanism that constitutes the basic kinetic framework was modified and coupled with WAVE's engine thermodynamic environment for this purpose. Making use of this modified hydrocarbon autoignition model and the flow based in-cylinder heat transfer model in WAVE, the original rapid compression machine (RCM) experiments of Shell can be reproduced reasonably well. In addition, a spatially and temporally resolved end-gas thermodynamic model was developed to allow a more accurate calculation of the end-gas temperature over the combustion chamber wall. The developed end-gas thermodynamic-driven knock model further assumes the existence of a pseudo-boundary-layer temperature profile which is linearly distributed between the unburned end-gas and the wall.