A detailed multi-zone thermodynamic simulation has been developed for the direct-injection (DI) diesel engine combustion process. For the purpose of predicting heterogeneous type combustion systems, the model explores the formation of preignition radicals, start of combustion, and eventual heat release. These mechanisms are described based on the current understanding and knowledge of the diesel engine combustion acquired through advanced laser-based diagnostics. Six zones are developed to take into account the surrounding bulk gas, liquid-and vapor-phase fuel, pre-ignition mixing, fuel-rich combustion products as well as the diffusion flame combustion products. A three-step phenomenological soot model and a nitric oxide emission model are applied based on where and when each of these reactions mainly occurs within the diesel fuel jet evolution process. Caton, for his excellent guidance, patience and support throughout the course of this research. I would never have been able to finish my dissertation without his guidance. I would like to thank Dr. Jacobs, who is always willing to help and give his best suggestions. My sincerest appreciation goes to Dr. Petersen and Dr. Bowersox for their support of my research. Many thanks to Josh Bittle, Hoseok Song, Jiafeng Song in the Advanced Engine Research Lab for the experimental data used in the model comparisons and suggestions on my research. I would also like to thank Junnian Zheng who helped me learn CHEMKIN. My research would not have been possible without their help. I also want to extend my gratitude to my friends and colleagues and the department faculty and staff for making my time at Texas A&M University a great experience. Finally, my profoundest love goes to my mother and father for their amazing love and encouragement with their best wishes. Your unwavering love and support have made me who I am today. v