Modelagem e simulação da combustão do acetato de metila e avaliação dos poluentes formados

Abstract

The environmental and economic appeal is a trend in the development of new materials, since current public and private policies encourage the adoption of new strategies that reduce the impact caused by a linear and unsustainable production chain. In 2010, Brazil established the National Solid Waste Policy (PNRS), Law Nº. 12,305, was established in 2010, which encourages the search for recovery solutions and a more appropriate destination for waste (BRASIL 2019). Methyl acetate is a chemical compound with the molecular formula CH3COOCH3 and also known as acetic acid methyl ester, which is a clear, volatile liquid with a pleasant odor, similar to the smell of apples, and is widely used in various applications due to its favorable chemical and physical properties. This study aims to understand, through modeling and simulation, the combustion of methyl acetate and the formation of pollutants after its reaction, analyzing the ignition delay, the adiabatic flame temperature and the evaluation of the pollutants formed. The simulation was performed using Python language on the Google Colab platform, with the aid of the Cantera software to model the chemical reactions in a zero-order reactor. Based on the simulations performed, it was possible to validate the modified model using experimental data from the literature. However, the kinetic parameters previously calculated by our group did not improve the results of the simulations. The inclusion of the reaction mechanism for the formation of NOX allowed us to study the formation of these oxides as a function of temperature and equivalence ratio. The parameters that most impact the formation of these pollutants were extensively discussed throughout the text.