Abstract
Feasibility of multidimensional hydrodynamic modeling depends critically on the availability of accurate reduced kinetic mechanisms of physical and chemical processes taking place in the system. Such mechanisms should describe the processes under consideration within a specified error tolerance in the range of initial conditions of interest while keeping the number of species and reactions as small as possible. We have developed an advanced tool for reduction of detailed kinetic mechanisms with a minimal human effort. The tool includes 10 reduction and 2 analysis methods which are based on the results of zero-dimensional modeling. The methods can be combined and applied in sequence. The reduction tool has been implemented as a part the Chemical Workbench computational package and has been tested for a number of large kinetic mechanisms of gas-phase processes. Using this tool, we reduced the mechanism of tar gasification from 177 species and 879 reversible reactions to only 83 species and 278 reactions, while the mechanism of methane combustion initially involving 127 species and 1,206 reactions was reduced to 42 species and 173 reactions.
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Xia A.G., Michelangeli D.V.: Atmos. Chem. Phys. 9, 4341 (2009)
Strelkova M.I., Safonov A.A.: Combust. Sci. Tech. 180, 1788 (2008)
Cremer M.A., Montgomery C.J., Wang D.H., Heap M.P., Chen J.-Y.: Proc. Combust. Inst. 28, 2427 (2000)
Shorter J.A., Ip P.C.: J. Phys. Chem. 103, 7192 (1999)
Singh S., Powers J.M., Paolucci S.: J. Chem. Phys. 117, 1482 (2002)
Pope S.B.: Combust. Theory Model. 1, 41 (1997)
Valorani M., Creta F., Donato F., Najm H.N., Goussis D.A.: Proc. Combust. Inst. 31, 483 (2007)
Pepiot-Desjardins P., Pitsch H.: Combust. Flame 154, 67 (2008)
Vajda S., Valkó P., Turányi T.: Int. J. Chem. Kinet. 17, 55 (1985)
Chen J.-Y.: Transact. Aeronaut. Astronaut. Soc. Rep. China 33, 59–67 (2001)
Goussis D.A.: J. Comput. Phys. 128, 261 (1996)
Valorani M., Creta F.: Combust. Flame 146, 29 (2006)
Sun W., Chen Z.: Combust. Flame 157, 1298 (2010)
Massias A., Diamantis D.: Combust. Flame 117, 685 (1999)
Lu T., Ju Y., Law C.K.: Combust. Flame 126, 1445 (2001)
Shi Y., Ge H.-W., Brakora J.L., Reitz R.D.: Energy Fuels 24, 1646 (2010)
Turanyi T.: Comp. Chem. 14, 253 (1990)
Deminsky M., Chorkov V., Belov G., Cheshigin I., Knizhnik A., Shulakova E., Shulakov M., Iskandarova I., Alexandrov V., Petrusev A., Kirillov I., Strelkova M., Umanski S., Potapkin B.: Comput. Mater. Sci. 28, 169 (2003)
Dickinson R.P., Gelinas R.J.: J. Comput. Phys. 21, 123 (1976)
Turányi T., Bérces T., Vajda S.: Int. J. Chem. Kinet. 21, 83 (1989)
Whitehouse L.E., Tomlin A.S.: Atmos. Chem. Phys. 4, 2057 (2004)
Turanyi T.: New J. Chem. 14, 795 (1990)
Brocka E.E., Savage Ph.E.: Chem. Eng. Sci. 53, 857 (1998)
Glarborg P., Miller J.A.: Combust. Flame 65, 177 (1986)
Lu T., Law C.K.: Proc. Combust. Inst. 30, 1333 (2005)
Kazakov A., Chaos M.: J. Phys. Chem. 110, 7003 (2006)
Lam S.H., Goussis D.A.: Int. J. Chem. Kinet. 26, 461 (1994)
Revel J., Boettner J.C.: J. Chim. Phys. Phys. Chim. Biol. 91, 365 (1994)
Brown N.J., Li G.: Int. J. Chem. Kinet. 29, 393 (1997)
A.V. Lebedev, M.V. Okun, Systematic procedure for simplification of kinetic mechanisms of chemical processes (Phys. Chem. Kinet. In Gas Dyn. 10 (2010)), http://www.chemphys.edu.ru/pdf/2010-09-06-001.pdf. Accessed 3 May 2012
I.Gy. Zsély, I. Virág, T. Turányi, in Proceedings of the 4th Mediterranean Combustion Symposium, ed. by F. Beretta, N. Selçuk, M.S. Mansour. (Lisbon, Portugal, 2005), paper IX. 4
A.S. Tomlin, T. Turányi, M.J. Pilling, in Low temperature combustion and autoignition, ed. By M.J. Pilling, G. Hancock. (Elsevier, Amsterdam, 1997), pp. 293–437
Konnov A.A.: Combust. Flame 156, 2093 (2009)
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Lebedev, A.V., Okun, M.V., Chorkov, V.A. et al. Systematic procedure for reduction of kinetic mechanisms of complex chemical processes and its software implementation. J Math Chem 51, 73–107 (2013). https://doi.org/10.1007/s10910-012-0065-z
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DOI: https://doi.org/10.1007/s10910-012-0065-z