The significance of diesel engines in practical applications is unquestionable, yet the challenge of emission control remains paramount. Engine emissions comprise nitrogen oxides (NOx), sulfur oxides (SOx), carbon monoxide (CO), particulate matter, and greenhouse gases. Nitrogen oxides, contributing to increased tropospheric ozone and hydroxyl radical concentrations, are implicated in photochemical smog formation. Sulfur oxides contribute to sulfuric acid production, posing risks to human respiratory health. Carbon monoxide, with its capacity to inhibit oxygen transportation in the bloodstream, presents lethal implications. This study primarily targets the reduction of nitrogen oxide emissions, employing phase change materials (PCMs) in an innovative emission mitigation approach. The research methodology entails a comprehensive literature review, computational fluid dynamic modeling, and simulation experiments. The environmental impact of diesel combustion is meticulously evaluated, with an emphasis on the role of phase change materials in emission reduction. The investigation encompasses a holistic analysis of diesel combustion, including a numerical modeling and simulation of phase change materials, comprehensive combustion analysis via system software, and a comparative study of combustion outcomes with and without PCM intervention. The efficacy of the approach is evaluated against engine performance and the consequent decrease in emission percentages. Remarkably, the application of paraffin wax at the exhaust port of the cylinder head resulted in a 45% reduction in nitrogen oxide emissions. This research, thereby, provides invaluable insights for further experimental efforts aimed at minimizing thermal nitrogen oxides through minor engine block modifications. Consequently, this study serves as a significant step towards environmentally responsible diesel engine utilization.