KINETIC MECHANISM REDUCTION FOR METHYL FORMATE THROUGH DEPTH FIRST SEARCH AND SENSITIVITY ANALYSIS
DOI:
https://doi.org/10.26512/ripe.v2i11.21273Keywords:
Biodiesel. Methyl Formate. Mechanism Reduction. Sensitivity Analysis.Abstract
Biodiesel has been considered the most promising fuel to replace part of the fossil diesel consumed worldwide, since it is a renewable and biodegradable fuel. There is the need of reduced kinetic mechanisms for the effective numerical simulation of these fuels. In this way, the aim of this work is the development of a reduced mechanism of moderate stiffness for Methyl Formate (MF). MF is not indicated as a biodiesel surrogate due to its higher reactivity, but its study enables to isolate the role of each ester in combustion processes. So, based on a detailed mechanism consisting of 950 reactions and 176 species, Directed Relation Graph with Depth First Search and Sensitivity Analysis are employed to obtain a small mechanism with 43 reactions and 23 species for MF. This mechanism has reasonable accuracy compared to the full mechanism and decreases the computational cost for obtaining the solution of the reactive flow.
Downloads
References
Alim, M. A., Malalasekera, W., 2005. Transport and chemical kinetics of H2/N2 jet flame: a flamelet modelling approach with NOx prediction. Journal of Naval Architecture and Marine Engineering, vol. 1, pp. 33-40.
Apte, S., Yang, V., 2002. Unsteady flow evolution and combustion dynamics of homogeneous solid propellant in a rocket motor. Combustion and Flame, vol. 131, pp. 110-131.
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, pp. 1584-1598.
Cormen, T. H., Leiserson, C. E., Rivest, R. L., & Stein, C., 2009. Introduction to algorithms, MIT Press.
De Bortoli, A. L., Andreis, G. S. L., & Pereira, F. N., 2015. Modeling and Simulation of Reactive Flows, Elsevier Science Publishing Co Inc.
Deminsky, M., Chorkov, V., Belov, G., et al., 2003. Chemical Workbenchintegrated environment for materials science. Computational Materials Science, vol. 28, pp. 169-178.
Di´evart, P., Won, S. H., Gong, J., Dooley, S., Ju, Y., 2013. A comparative study of the chemical kinetic characteristics of small methyl esters in diffusion flame extinction. Proceedings of the Combustion Institute, vol. 34, pp. 821-829.
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, pp. 2-32.
Dooley, S., Burke, M. P., Chaos, M., Stein, Y., Dryer, F. L., Zhukov, V. P., et al., 2010. Methyl formate oxidation: speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model. International Journal of Chemical Kinetics, vol. 42, pp. 527- 529.
Dooley, S., Dryer, F. L., Yang, B.,Wang, J., Cool, T. A., Kasper, T., et al., 2011. An experimental and kinetic modeling study of methyl formate low-pressure flames. Combustion and Flame, vol. 158, pp. 732-741.
Farooq, A., Davidson, D. F., Hanson, R. K., Huynh, L. K., Violi, A., 2009. An experimental and computational study of methyl ester decomposition pathways using shock tubes. Proceedings of the Combustion Institute, vol. 32, pp. 247-253.
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.
Ferziger, J. H., & Peric, M., 2002. Computational Methods for Fluid Dynamics. Springer.
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., 2012. Systematic procedure for reduction of kinetic mechanisms of complex chemical processes and its software implementation. Journal of Mathematical Chemistry, vol. 51, pp. 73-107.
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 a large kinetic mechanisms with directed relation graph: n-Heptane and iso-octane. Combustion and Flame, vol. 144, pp. 24-36.
Martins, J. R. R. A., 2002. A Coupled-Adjoint Method for High-Fidelity Aero-Structural Optimization. PhD thesis, Stanford University.
Niemann, U., Seiser, R., & Seshadri, K., 2010. Ignition and extinction of low molecular weight esters in nonpremixed flows. Combustion Theory and Modelling, vol. 14, pp. 875-891.
Pitsch, H., Steiner, H., 2000. Large eddy simulation of a turbulent piloted methane/air diffusion flame (Sandia flame D). Physics of Fluids, vol. 12, pp. 2541-2554.
Wang, Y. L., Veloo, P. S., Egolfopoulos, F. N., Tsotsis, T. T., 2011. A comparative study on the extinction characteristics of non-premixed dimethyl ether and ethanol flames. Proceedings of the Combustion Institute, vol. 33, pp. 1003-1010.
Westbrook, C. K., Naik, C. V., Herbinet, O., Pitz, W. J., Mehl, M., Sarathy, S. M. et al., 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- H¨oinghaus, 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, pp. 221-228.
Downloads
Published
How to Cite
Issue
Section
License
Given the public access policy of the journal, the use of the published texts is free, with the obligation of recognizing the original authorship and the first publication in this journal. The authors of the published contributions are entirely and exclusively responsible for their contents.
1. The authors authorize the publication of the article in this journal.
2. The authors guarantee that the contribution is original, and take full responsibility for its content in case of impugnation by third parties.
3. The authors guarantee that the contribution is not under evaluation in another journal.
4. The authors keep the copyright and convey to the journal the right of first publication, the work being licensed under a Creative Commons Attribution License-BY.
5. The authors are allowed and stimulated to publicize and distribute their work on-line after the publication in the journal.
6. The authors of the approved works authorize the journal to distribute their content, after publication, for reproduction in content indexes, virtual libraries and similars.
7. The editors reserve the right to make adjustments to the text and to adequate the article to the editorial rules of the journal.