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The present work discusses a novel oxy-fuel combustion cycle utilized in compression ignition internal combustion engine. The most prominent feature of this cycle is that the air intake is replaced by oxygen; therefore nitric oxide (NOX) emission is eliminated. The enrichment of oxygen leads to higher flame speed and mass fraction consumption rate; on the other hand, the high concentration of oxygen presented during combustion will result in intense pressure rise rate which may cause severe damage to engine hardware. As water injection is already utilized in gasoline engine to control knocking, the utilization of water injection in optimizing oxy-fuel combustion process has been tested in this study. To understand the relationship between water injection strategy and cycle efficiency, computational fluid dynamics (CFD) simulations were carried out. The model was carefully calibrated with the experimental results; the errors were controlled within 3%.