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This computational study compares predictions and experimental results for the use of direct injected iso-octane fuel during the negative valve overlap (NVO) period to achieve HCCI combustion. The total fuel injection was altered in two ways. First the pre-DI percent, (the ratio of direct injected fuel during the NVO period “pre-DI” to the secondary fuel supplied at the intake manifold “PI”), was varied at a fixed pre-DI injection timing, Secondly the timing of the pre-DI injection was varied while all of the fuel was supplied during the NVO period. A multi-zone, two-dimensional CFD simulation with chemistry was performed using KIVA-3V release 2 implemented with the CHEMKIN solver. The simulations were performed during the NVO period only.