Abstract
Soot particles characteristics were investigated numerically for high temperature oxidation of C2H4/O2/N2 (C/O ratio of 2.2) in a closed jet-stirred/plug-flow reactor (JSR/PFR) system. Based on the growth mechanism of polycyclic aromatic hydrocarbons (PAHs), two mechanisms were used to explore the formation pathways of soot precursors and soot. Numerical results were compared with the experimental and reference data. The simulation results show that the value predicted for small molecule intermediates within A1 gives a strong regularity, consistent trend with reference data. However, with the hydrogen-abstraction-carbon-addition (HACA) growth mechanism, the predicted value for beyond-A1 PAH macromolecules and soot volume fraction are smaller than the experimental data. The results also show that the predicted soot volume fraction is in good agreement with experimental data when a combination of the HACA and PAHs condensation (HACA + PAH-PAH) growth mechanisms is used. Analyses of the A1 sensitivity and reaction pathway elucidated that A1 are mainly formed from C2H3, C2H2, C3H3, C6H5OH, A1C2H and A1-. The reaction 2C3H3 → A1 is the dominant route of benzene formation. The prediction results and an analysis of the A3 reaction pathway indicate that the growth process from benzene to larger aromatic hydrocarbons (beyond two-ring polycyclic aromatic hydrocarbons [PAHs]) goes by two pathways, i.e., HACA combined with the PAH-PAH radical recombination and addition reaction growth mechanisms.
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Abdrakhimova, E.S. and Abdrakhimov, V.Z., Russ. J. Appl. Chem., 2012, vol. 85, no. 8, pp. 1186–1191.
D’Anna, A., Energy & Fuels, 2008, vol. 22, no. 3, pp. 1610–1619.
Aliev, A.M., Tairov, A.Z., Guseinova, A.M., Babaev, A.I., and Ismailov, N.R., Russ. J. Appl. Chem., 2011, vol. 84, no. 12, pp. 2167–2185.
Hansen, N., Miller, J.A., Kasper, T., Kohse-Hoinghaus, K., Westmoreland, P.R., Wang, J., and Cool, T.A., Proc. Combust. Inst., 2009, vol. 32, no. 1, pp. 623–630.
D’anna, A., Violi, A., and D’Alessio, A., Combust. Flame, 2000, vol. 121, no. 3, pp. 418–429.
Violi, A., D’Anna, A., and D’Alessio, A., Chem. Eng. Sci., 1999, vol. 54, no. 15, pp. 3433–3442.
Ciajolo, A., D’anna, A., Barbella, R., Tregrossi, A. and Violi, A., In Symposium (International) on Combust., 1996, vol. 26, no. 2, pp. 2327–2333.
D’Anna, A. and Violi, A., In Symposium (International) on Combust., 1998, vol. 27, no. 1, pp. 425–433.
D’alessio, A., D’Anna, A., Minutolo, P., Sgro, L.A., and Violi, A., Proc. Combust. Inst., 2000, vol. 28, no. 2, pp. 2547–2554.
Violi, A., Combust. Flame, 2004, vol. 139, no. 4, pp. 279–287.
D’anna, A., Violi, A., D’alessio, A., and Sarofim, A.F., Combust. Flame, 2001, vol. 127, no. 1, pp. 1995–2003.
Zhang, Y.D., Lou, C., and Li, Y., Asian J. Chem., 2013, vol. 25, no. 15, pp. 8810–8816.
Zhang, Y.D., Zhou, H.C., et al., Chinese J. Chem. Eng., 2010, vol.18, no. 6, pp. 967–978.
Skjoth-Rasmussen, M.S., Glarborg, P., Ostberg, M., Johannessen, J.T., Livbjerg, H., Jensen, A.D., and Christensen, T.S., Combust. Flame, 2004, vol. 136, no. 1, pp. 91–128.
Richter, H. and Howard, J.B., Prog. Energy Combust. Sci., 2000, vol. 26, no. 4, pp. 565–608.
Wang, H., Proc. Combust. Inst., 2011, vol. 33, no. 1, pp. 41–67.
Zhang, Y.D., Lou, C., Xie, M.L., Fang, Q.Y., and Zhou, H.C., J. Cent. South Univ. Technol., 2011, vol. 18, pp. 1263–1271.
Musick, M., Van Tiggelen, P.J., and Vandooren, J., Combust. Sci. Technol., 2000, vol. 153, no. 1, pp. 247–261.
Renard, C., Dias, V., Van Tiggelen, P.J., and Vandooren, J., Proc. Combust. Inst., vol. 32, no. 1, pp. 631–637.
Frenklach, M. and Wang, H., Soot formation in combustion. Springer Berlin Heidelberg, 1994, pp. 165–192.
Frenklach, M., Phys. Chem. Chem. Phys., 2002, vol. 11, no. 4, pp. 2028–2037.
Dworkin, S.B., Zhang, Q., Thomson, M.J., Slavinskaya, N.A., and Riedel, U., Combust. Flame, 2011, vol. 158, no. 9, pp. 1682–1695.
Slavinskaya, N.A., Riedel, U., Dworkin, S.B., and Thomson, M.J., Combust. Flame, 2012, vol. 159, no. 3, pp. 159–995.
Marr, J. A., Ph.D. Thesis, PAH chemistry in a jet stirred/plug flow reactor system, Massachusetts Institute of Technology, Cambridge, MA, 1993.
Melius, C.F., Colvin, M.E., Marinov, N.M., Pit, W.J., and Senkan, S.M., In Symposium (International) on Combustion, 1996, vol. 26, no. 1, pp. 685–692.
Appel, J., Bockhorn, H., and Frenklach, M., Combust. Flame, 2000, vol.121, no. 1, pp. 122–136.
Smoluchowski, M.V., Z. Phys. Chem., 1971, vol. 92, pp. 129–132.
Frenklach, M. and Harris, S.J., J. Colloid Interface Sci., 1987, vol. 118, no. 1, pp. 252–261.
Gordon, S. and McBride, B.J., Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks and Chapman-Jouget Detonations, NASA SP-273, 1971.
Troe, J., Proc. Combust. Inst., 1975, vol. 15, no. 1, pp. 667–680.
Kee, R.J., Dixon-Lewis, G., Warnatz, J., Coltrin, M.E., and Miller, J.A., The Chernkin Transport Database, Sandia Report SAND. 86-8246, 1986.
Harris, S.J., Weiner, A.M., and Blint, R.J., Combust. Flame, 1988, vol. 72, pp. 91–109.
Miller, J.A. and Klippenstein, S.J., J. Phys. Chem. A, 2003, vol. 107, no. 39, pp. 7783–7799.
Minutolo, P., Gambi, G., and D’Alessio, A., Proc. Combust. Inst., 1998, vol. 27, no. 1, pp. 1461–1469.
Thomas, M.J. and Howard, J.B., Proc. Combust. Inst., 1992, vol. 24, no. 1, pp. 965–971.
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Zhang, Y.D., Li, S. & Lou, C. Dynamics simulation and reaction pathway analysis of characteristics of soot particles in ethylene oxidation at high temperature. Russ J Appl Chem 87, 525–535 (2014). https://doi.org/10.1134/S1070427214040223
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DOI: https://doi.org/10.1134/S1070427214040223