Emissions simulation by coupling chemical equilibrium and reduced kinetics for gasoline/ethanol mixture in IC engines / Simulação de emissões acoplando equilíbrio químico e cinética reduzida para mistura de gasolina / etanol em motores CI

Juan Canellas Bosch Neto, José Eduardo Mautone Barros, Ana Paula Silva Artur, Bruna Maria Paterline Novais Abreu, Carla Cristina Araújo Parreira, Welberth Santos Laizo


The analysis of the combustion engine is one on which fails the thermodynamic equilibrium hypotheses since the variables and the system constants are fast changing with time therefore you need a special treatment for this situation. The chemical equilibrium thermodynamics indicates start and end of the process but doesn't reveal the time that the phenomenon occurs. The chemical kinetics has information on the time. The methodology of chemical equilibrium calculations was based on mass balances and equilibrium relations generating a nonlinear system with twenty-two incognita and twenty-two algebraic equations. To solve the nonlinear system, it was chosen an iterative method by Newton-Raphson associated with a new methodology for the determination of the initial estimative of the system avoiding the non-convergence of the system. It was possible to calculate the concentrations of twenty-one chemical species generated in the combustion of various fuels. It was made a comparison between the results from other softwares, finding compatible results for concentrations of emissions generated. After the validation of the chemical equilibrium routine, it was developed the chemical kinetics routine with six chemical equations for the prediction of species concentrations (NO and CO). A simulation of an IC engine was developed using the coupling of the methodology of chemical equilibrium and kinetics. In the engine simulation model developed, as the crank angle increases, it was done the integration of species chemical compositions with coupling chemical equilibrium and kinetics by derivatives addition.  The resulting non-linear system with twenty-one differential equations was integrated by a fourth order Runge-Kutta method.  Made some experiments on a Flex-Fuel engine with mixtures gasoline/ethanol: E25 (25% anhydrous ethanol), H30 (30% hydrous ethanol), H50 (50% hydrous ethanol), H80 (80% hydrous ethanol) and H100 (100% hydrous ethanol). The results obtained in the computer simulation of the engine were compatible with these experimental data.


Mathematical modeling, emissions, ICE, chemical equilibrium, chemical kinetics.

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DOI: https://doi.org/10.34117/bjdv6n10-208


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