OBTAINMENT OF A REDUCED KINETIC MECHANISM FOR BIODIESEL SURROGATES USING DIRECTED RELATION GRAPH AND SENSITIVITY ANALYSIS
DOI:
https://doi.org/10.26512/ripe.v2i11.21269Keywords:
Combustion, Mechanism Reduction, DRG, Sensitivity AnalysisAbstract
Combustion plays a significant role for transforming energy, and its better understanding contributes to the reduction of pollutants emission, fuel efficiency and stability. Biodiesel is an alternative to the diesel derived from oil. Since biodiesel composition is too complex to be modeled directly, studies are frequently concentrated in biodiesel surrogates, such as Methyl Butanoate (MB). Efficient numerical simulations of reactive flows, such as combustion, depends on the existence of detailed kinetics mechanisms for fuels. However, detailed mechanisms can have tens or hundreds species and hundreds or thousands reactions, which induces significant stiffness to the system of equations. Consequently, there is the need to develop reduced mechanisms with fewer variables and moderate stiffness, maintaining a good level of accuracy of the model. The aim of the present work is to develop reduced mechanisms for MB, applying the Directed Relation Graph (DRG), which is a method that shows the coupling of species through a coefficient based on the reaction rate. Graph search algorithms and some sort of sensitivity analysis are also applied to the skeletal mechanism developed by DRG to further eliminate species and reactions. The advantage of using these methods is the elimination of redundant species and reactions, decreasing the computational cost needed to solve the chemical equations, of about two orders of magnitude for MB, making the numerical simulation of combustion of high chain fuels feasible.
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An, H., Yang, W., Maghbouli, A., Li, J., & Chua, K., 2014. A skeletal mechanism for biodiesel blend surrogates combustion. Energy Conversion and Management, vol. 81, pp. 51”“59.
Andreis, G. S. L., Vaz, F. A., & De Bortoli, A. L., 2013. Bioethanol combustion based on a reduced kinetic mechanism. Journal of Mathematical Chemistry, vol. 51, n. 6, pp. 1584”“1598.
De Bortoli, A. L., Andreis, G. S. L., & Pereira, F. N., 2015. Modeling and Simulation of Reactive Flows, Elsevier Science Publishing Co Inc.
Demirbas, A., 2009. Biofuels: Securing the Planet’s Future Energy Needs, Springer London.
Dooley, S., Curran, H. J., Simmie, & J. M., 2008. Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate. Combustion and Flame, vol. 153, n. 1-2, pp. 2”“32.
Fisher, E. M., Pitz, W. J., Curran, H. J, & Westbrook, C. K., 2000. Detailed chemical kinetic mechanisms for combustion of oxygenated fuels. Proceedings of the Combustions Institute, vol. 28, pp. 1579-1586.
Grana, R., Frassoldati, A., Cuoci, A., Faravelli, T., Ranzi, E., 2012. A wide range kinetic modeling study of pyrolysis and oxidation of methyl butanoate and methyl decanoate. Note I: Lumped kinetic model of methyl butanoate and small methyl esters. Energy, vol. 43, pp. 124”“139.
Herbinet, O., Pitz, W. J., & Westbrook, C. K., 2008. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate. Combustion and Flame, vol. 154, n. 3, pp. 507”“528.
Kov´acs, T., Zs´ely, I. G., Kramarics, A., & Tur´anyi, T., 2007. Kinetic analysis of mechanisms of complex pyrolytic reactions. Journal of Analytical and Applied Pyrolysis, vol. 79, n. 1, pp. 252”“258.
Kuo, K. K., & Acharya, R., 2012. Fundamentals of Turbulent and Multi-Phase Combustion. John Wiley and Sons.
Lebedev, A., Okun, M., Chorkov, V., Tokar, P., & Strelkova, M., 2013. Systematic procedure
for reduction of kinetic mechanisms of complex chemical processes and its software implementation.
Journal of Mathematical Chemistry, vol. 51, n. 1, pp. 73”“107.
Løv°as, T., 2012. Model Reduction Techniques for Chemical Mechanisms, INTECH Open Access Publisher.
Lu, T., & Law, C. K., 2005. A directed relation graph method for mechanism reduction. Proceedings of the Combustion Institute, vol. 30, pp. 1333”“1341.
Lu, T., & Law, C. K., 2006. Linear time reduction of large kinetic mechanisms with directed relation graph: n-heptane and iso-octane. Combustion and Flame, vol. 144, n. 1, pp 24”“36.
Luo, Z., Lu, T., Maciaszek, M., Som, S., & Longman, D., 2010. A reduced mechanism for high-temperature oxidation of biodiesel surrogates. Energy Fuels, vol. 24, n. 12, pp. 6283”“ 6293.
Niemann, U., Seiser, R., & Seshadri, K., 2010. Ignition and extinction of low molecular weight esters in nonpremixed flows. Combustion Theory and Modelling, vol. 14, n. 6, pp. 875”“891.
Pepiot-Desjardins, P., Pitsch, H., 2008. An efficient error-propagation-based reduction method for large chemical kinetic mechanisms. Combustion and Flame, vol. 154, n. 1, pp. 67”“81.
Pitsch, H., & Steiner, H., 2000. Large eddy simulation of a turbulent piloted methane/air diffusion flame (Sandia flame D). Physics of Fluids, vol. 12, n. 10, pp. 2541”“2554.
Seshadri, K., Lu, T., Herbinet, O., Humer, S., Niemann, U., Pitz, W., Seiser, R., & Law, C., 2009. Experimental and kinetic modeling study of extinction and ignition of methyl decanoate in laminar non-premixed flows. Proceedings of the Combustion Institute, vol. 32, n. 1, pp. 1067”“1074.
Tur´anyi, T., 1990. Sensitivity analysis of complex kinetic systems: Tools and applications. Journal of Mathematical Chemistry, vol. 5, n. 3, pp. 203”“248.
Tur´anyi, T., & Tomlin, A. S., 2014. Analysis of Kinetic Reaction Mechanisms, Springer.
Vajda, S., Valko, P., & Tur´anyi, T., 1985. Principal component analysis of kinetic models. International Journal of Chemical Kinetics, vol. 17, n. 1, pp. 55”“81.
Westbrook, C. K., Naik, C. V., Herbinet, O., Pitz, W. J., Mehl, M., Sarathy, S. M., & Curran, H. J., 2011. Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels. Combustion and Flame, vol. 158, pp. 742”“755.
Westbrook, C. K., Pitz, W. J., Westmoreland, P. R., Dryer, F.L., Chaos, M., Osswald, P., Kohse- Hinghaus, K., Cool, T. A., Wang, J., Yang, B., Hansen, N., & Kasper, T., 2009. A detailed chemical kinetic reaction mechanism for oxidation of four small alkyl esters in laminar premixed flames. Proceedings of the Combustion Institute, vol. 32, n. 1, pp. 221”“228.
Whitehouse, L., Tomlin, A., & Pilling, M., 2004. Systematic reduction of complex tropospheric chemical mechanisms. Part I: Sensitivity and time-scale analysis. Atmospheric Chemistry and Physics, vol. 4, n. 7, pp. 2025”“2056.
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