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

Abstract


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.

Keywords


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

Full Text:

PDF

References


BRAMLETTE, R. DEPCIK, C. “Review of propane-air chemical kinetic mechanisms for a unique jet propulsion application”. Journal of the Energy Institute, 2019. https://doi.org/10.1016/j.joei.2019.07.010

BISWAL, A.; KALE, R.; TEJA, G.; BANERJEE, S.; KOLHE, P.; BALUSAMY, S. An experimental and kinetic modeling study of gasoline/lemon peel oil blends for PFI engine. FUEL Elsevier, 267, 2020. https://doi.org/10.1016/j.fuel.2020.117189

CHANG.M, et. Al, “Effects of ambient temperature on firing behavior and unregulated emissions of spark-ignition methanol and liquefied petroleum gas/methanol engines during cold start”, FUEL Elsevier,2012. https://doi.org/10.1016/j.fuel.2010.08.012

CHEOLWOONG P, et. al, “Performance and exhaust mission characteristics of a spark ignition engine using ethanol and ethanol-reformed gas”. FUEL Elsevier, 89 (2118–2125) Elsevier (2010) pp. 2118-2125. https://doi.org/10.1016/j.fuel.2010.03.018

CHENG, C.S. et. al, “Diesel engine gaseous and particle Emissions fueled with diesel – oxygenate blends “, FUEL Elsevier 94 (317–323), 2012. https://doi.org/10.1016/j.fuel.2011.09.016

CHU, H.; XIANG, L.; NIE, X.; YA, Y.; GU, M.; JIAQUIANG, E. “Laminar burning velocity and pollutant emissions of the gasoline components and its surrogate fuels: A review”. FUEL Elsevier, 269, 2020. https://doi.org/10.1016/j.fuel.2020.117451

DRYER, F. “Ignition of syngas/air and hydrogen/air mixtures at low temperatures and high pressures: Experimental data interpretation and kinetic modeling implications”, Combustion and Flame Elsevier 152 (293–299) (2008). DOI: https://doi.org/10.1016/j.combustflame.2007.08.005

TAN, PI. Q. HU, Z. Y. LOU, DI. M. “Regulated and unregulated emissions from a light-duty diesel engine with different sulfur content fuels”, FUEL Elsevier, 1086–1091 (2009). https://doi.org/10.1016/j.fuel.2008.11.031

DE-GANG LI, H. et. al, “Physico - chemical properties of ethanol–diesel blend fuel and its effect on performance and emissions of diesel engines” Renewable Energy 30 (967–976), 2005. https://doi.org/10.1016/j.renene.2004.07.010

FAN.Q, LI. L, “Study on first-cycle combustion and emissions during cold start in a TSDI gasoline engine”. FUEL Elsevier, 2012. https://doi.org/10.1016/j.fuel.2012.07.025

FERGUSON C. “Internal combustion engines”. Applied thermo sciences. New York: McGraw-Hill, 2001.

KORRES, D. M. et al., “Aviation fuel JP-5 and biodiesel on a diesel Engine”, FUEL Journal 87 (70–78), Elsevier 2008. https://doi.org/10.1016/j.fuel.2007.04.004

GARCIA, S. G. et. al. “Life cycle assessment of flax shives derived second generation ethanol fueled automobiles in Spain”. Renewable and Sustainable Energy Reviews, 13 (2009) 1922–1933. https://doi.org/10.1016/j.rser.2009.02.003

GORDON, S. and McBRIDE B. J. “NASA Computer Program for Calculation of Complex Chemical Equilibrium Composition, Rocket Perfomance , Incident and Reflected Shocks”, Jouguet Detonations NASA Lewis Research Center, 1971.

GRIMECH; “ Thermodinamic data”, http://www.me.berkeley.edu/gri-mech, 2010.

HEYWOOD, J. B.” Internal Combustion Fundamentals, Mc Graw-Hill , 1986.

KANG, D. et. al, “Auto-ignition study of FACE gasoline and its surrogates at advanced IC engine conditions”. Proceedings of the Combustion Institute, v. 0, p. 1-9, 2018. https://doi.org/10.1016/j.proci.2018.08.053

MIET, K., et. al, “Heterogeneous reactivity of pyrene and 1- nitropyrene with NO2: Kinetics, product yields and mechanism”. Atmospheric Environment 43 837–843 Elsevier 2009. https://doi.org/10.1016/j.atmosenv.2008.10.041

ISHKAKOVA. R, SPILIMBERGO, A. P. “Modelagem computacional de processos em equilíbrio químico FORTRAN 90”. IX Congresso Brasileiro de engenharia e ciências térmicas, 2002.

MELO, T.C.C. “Experimental investigation of different hydrous ethanol-gasoline blends on a flex fuel Engine”, SAE International Technical Papers, 2010. https://doi.org/10.4271/2010-36-0469

MELO, T.C.C., MACHADO, G. B., BELCHIOR, “Hydrous Ethanol-Gasoline Blends: Combustion and Emission Investigations on a Flex-Fuel”, FUEL Elsevier, 2012. http://dx.doi.org/10.1016/j.fuel.2012.03.018

MELO, R. A. P. de., MAGNANI, F. S., “Modelo cinético para estimativa de poluentes do ar em motores de combustão interna”, Brazilian Journal of Development, 2020, v. 6, n.5, p.27982-28005. https://doi.org/10.34117/bjdv6n5-300

MORELY.C., “Chemical Equilibrium Package for Windows”. Measurements of Exhaust Hydrocarbons from a SI Engine, SAE Technical Paper 1997- 971016, 2004. http://www.gaseq.co.uk/

MUSTAFA, K., et. al. “The effects of ethanol–unleaded gasoline blends on engine performance and exhaust emissions in a spark-ignition engine”, Renewable Energy, 34 (2101–2106), 2009. https://doi.org/10.1016/j.renene.2009.01.018

SOFTWARE BOOST AVL “Advanced Simulations Technologies”. https://www.avl.com/boost

SODRÉ, J. R., 2000, “Modelling NOx emissions from spark-ignition engines”, Proceedings of the Institution of Mechanical Engineers; 214, 8; Proquest Science Journals; pp. 929, 2000. https://doi.org/10.1177/095440700021400811

SODRÉ, J. R., MORAIS, A. M., JUSTINO, A. M. A., 2011, “Simulação numérica de um motor diesel operando com hidrogênio como combustível”, SAE Technical Paper 2011-36-0053, 2011.

SODRÉ, J.R., YATES D.A, “Species and Time Resolved Measurements of Exhaust Hydrocarbons from a SI Engine”, SAE Technical Paper, 1997- 971016, 1997.

USLU, S.; BAHATTIN, M.; CELIK, B. “Performance and Exhaust Emission Prediction of a SI Engine Fueled with Iamyl Alcohol-Gasoline Blends: An ANN Coupled RSM Based Optimization.”. FUEL Elsevier, 265, 2020. https://doi.org/10.1016/j.fuel.2019.116922

WESTBROOK C.K., et. al, “A comprehensive modeling study of iso-octane oxidation”, Combustion and Flame 129:253–280, 2002. https://doi.org/10.1016/S0010-2180(01)00373-X

WESTBROOK C.K, et. al, “Detailed chemical kinetic oxidation mechanism for a biodiesel urrogate“,Combustion and Flame 154, 507–528, 2008. https://doi.org/10.1016/j.combustflame.2009.10.013

ZHUKOV,V P., SECHENOV, V. A., STARIKOVSKII , A. Y. “Autoignition of n-decane at high pressure”, Combustion and Flame 153 (2008) 130–136. https://doi.org/10.1016/j.combustflame.2007.09.006




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

Refbacks

  • There are currently no refbacks.