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As engine researchers are facing the task of designing more powerful, more fuel efficient and less polluting engines, a large amount of research has been focused towards homogeneous charge compression ignition (HCCI) operation for diesel engines. Ignition timing of HCCI operation is controlled by a number of factors including intake temperatures, exhaust gas recirculation (EGR) and injection timing to name a few. This study focuses on the computational modeling of an optically accessible high-speed direct-injection (HSDI) small bore diesel engine. In order to capture the phenomena of HCCI operation, the KIVA computational code package has been outfitted with an improved and optimized Shell autoignition model, the extended Zeldovich thermal NOx model, and soot formation and oxidation models. With the above named models in place, several cases were computed and compared to experimentally measured data and captured images of the DIATA test engine.