Otimização de mecanismos virtuais de cinética química: desenvolvimento de submecanismos satélites para predição de poluentes

Abstract

The advent and widespread use of heat engines, diesel engines, and internal combustion engines over the last centuries, coupled with the increasing use of fuels such as hydrocarbons, ammonia, and hydrogen, have resulted in a gradual increase in atmospheric pollutants. The need to reduce these emissions to comply with strict environmental regulations, such as those specified by the National Environment Council (CONAMA), drives the development of simulation tools. In this context, Computational Fluid Dynamics (CFD) with reactive chemistry modeling emerges as a powerful tool for prototyping, analyzing, and optimizing designs aimed at reducing pollutants. This work aims to develop kinetic mechanisms based on the Virtual Chemical Kinetics methodology for application in industrial boiler simulations. This methodology is adapted with the addition of satellite submechanisms, an approach developed in this thesis, to enable the tracking and prediction of pollutants, initially focusing on carbon monoxide (CO). The implementation of this predictive framework in the simulation code of the Fluid Mechanics Laboratory (MFLab) will serve as a precursor for future projects. Such projects aim to implement and expand this framework to other pollutants of interest, such as nitrogen oxides (NOx) and sulfur oxides (SOx). The main advantage of using this method, as opposed to detailed chemical kinetics, is the significant gain in computational performance, driven by the substantial reduction in the number of species and chemical reactions in the model.