Abstract
In chemical kinetics, the reaction rate coefficients characterize the speed of a chemical reaction. The temperature dependence of the rate coefficients can be defined by Arrhenius parameters. The values of these parameters have been determined in experiments or theoretical studies, therefore their values are uncertain. In the kinetics databases the uncertainty parameter of the rate coefficient is usually considered to be temperature independent. Calculation of temperature dependent uncertainty limits of rate coefficients of elementary reactions in such a way that these limits are consistent with the temperature dependence of the rate coefficient is necessary for further model developments and investigations.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Nagy, T., Turányi, T.: Uncertainty of Arrhenius parameters. International Journal of Chemical Kinetics 43, 359–378 (2011).
Nagy, T., Valkó, É., Sedyó, I., Zsély, I.G., Pilling, M.J., Turányi, T.: Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems. Combustion and Flame 162(5), 2059–2076 (2015).
Nagy, T., Turányi, T.: Determination of the uncertainty domain of the Arrhenius parameters needed for the investigation of combustion kinetic models. Reliability Engineering and System Safety 107, 29–34 (2012).
ReSpecTh information system. http://www.respecth.hu.
JCGM: International vocabulary of metrology—Basic and general concepts and associated terms (VIM). http://www.bipm.org/s (2008).
Baulch, D.L., Bowman, C.T., Cobos, C.J., Cox, R.A., Just, T., Kerr, J.A., Pilling, M.J., Stocker, D., Troe, J., Tsang, W., Walker, R.W., Warnatz, J.: Evaluated kinetic data for combustion modeling: Supplement II. Journal of Physical and Chemical Reference Data 34, 757–1397 (2005).
Manion, J.A., Huie, R.E., Levin, R.D., Burgess Jr., D.R., Orkin, V.L., Tsang, W., McGivern, W.S., Hudgens, J.W., Knyazev, V.D., Atkinson, D.B., Chai, E., Tereza, A.M., Lin, C.-Y., Allison, T.C., Mallard, W.G., Westley, F., Herron, J.T., Hampson, R.F., Frizzell, D.H.: NIST Chemical Kinetics Database, NIST Standard Reference Database 17, Version 7.0 (Web Version), Release 1.6.7, Data Version 2013.03, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899–8320. http://kinetics.nist.gov/ (2013).
Warnatz, J.: Rate coefficients in the C/H/O system. In: Gardiner, W.C. (ed.) Combustion chemistry. pp. 197–361. Springer, New York (1984)
Tsang, W., Hampson, R.F.: Chemical kinetic database for combustion chemistry 1. Methane and related compounds. Journal of Physical and Chemical Reference Data 15, 1087–1279 (1986).
Tsang, W.: Chemical kinetic data base for combustion chemistry Part V. Propene. Journal of Physical and Chemical Reference Data 20, 221–273 (1991).
Tsang, W., Herron, J.T. Journal of Physical and Chemical Reference Data 20, 609–663 (1991).
Baulch, D.L., Cobos, C.J., Cox, R.A., Esser, C., Frank, P., Just, T., Kerr, J.A., Pilling, M.J., Troe, J., Walker, R.W., Warnatz, J.: Evaluated kinetic data for combustion modeling. Journal of Physical and Chemical Reference Data 21, 411–734 (1992).
Baulch, D.L., Cobos, C.J., Cox, R.A., Frank, J.H., Hayman, G., Just, T.H., Kerr, J.A., Murrels, T., Pilling, M.J., Troe, J., Walker, B.F., Warnatz, J.: Summary table of evaluated kinetic data for combustion modeling—Supplement-1. Combustion and Flame 98, 59–79 (1994).
Konnov, A.A.: Remaining uncertainties in the kinetic mechanism of hydrogen combustion. Combustion and Flame 152, 507–528 (2008).
Pilling, M.J., Seakins, P.W.: Reaction Kinetics. Oxford University Press, Oxford (1995)
Brown, M.J., Smith, D.B., Taylor, S.C.: Influence of uncertainties in rate constants on computed burning velocities. Combustion and Flame 117, 652–656 (1999).
Turányi, T., Zalotai, L., Dóbé, S., Bérces, T.: Effect of the uncertainty of kinetic and thermodynamic data on methane flame simulation results Physical Chemistry Chemical Physics 4, 2568–2578 (2002).
Zsély, I.G., Zádor, J., Turányi, T.: Uncertainty analysis backed development of combustion mechanisms. Proceedings of the Combustion Institute 30, 1273–1281 (2005).
Zádor, J., Zsély, I.G., Turányi, T., Ratto, M., Tarantola, S., Saltelli, A.: Local and global uncertainty analyses of a methane flame model. The Journal of Physical Chemistry A 109, 9795–9807 (2005).
Zádor, J., Zsély, I.G., Turányi, T.: Local and global uncertainty analysis of complex chemical kinetic systems. Reliability Engineering and System Safety 91, 1232–1240 (2006).
Zsély, I.G., Zádor, J., Turányi, T.: Uncertainty analysis of NO production during methane combustion. International Journal of Chemical Kinetics 40, 754–768 (2008).
Sheen, D.A., You, X., Wang, H., Løvås, T.: Spectral uncertainty quantification, propagation and optimization of a detailed kinetic model for ethylene combustion. Proceedings of the Combustion Institute 32, 535–542 (2009).
Sheen, D., Wang, H.: Combustion kinetic modeling using multispecies time histories in shock-tube oxidation of heptane. Combustion and Flame 158, 645–656 (2011).
Sheen, D.A., Wang, H.: The method of uncertainty quantification and minimization using polynomial chaos expansions. Combustion and Flame 158, 2358–2374 (2011).
Turányi, T., Nagy, T., Zsély, I.G., Cserháti, M., Varga, T., Szabó, B.T., Sedyó, I., Kiss, P.T., Zempléni, A., J., C.H.: Determination of rate parameters based on both direct and indirect measurements. International Journal of Chemical Kinetics 44, 284–302 (2012).
Acknowledgements
Project no. ED_18-1-2019-0030 (Application-specific highly reliable IT solutions) has been implemented with the support provided from the National Research, Development and Innovation Fund of Hungary, financed under the Thematic Excellence Programme funding scheme.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2020 Springer Nature Switzerland AG
About this chapter
Cite this chapter
Valkó, É., Turányi, T. (2020). Uncertainty Quantification of Chemical Kinetic Reaction Rate Coefficients. In: Lindner, E., Micheletti, A., Nunes, C. (eds) Mathematical Modelling in Real Life Problems. Mathematics in Industry(), vol 33. Springer, Cham. https://doi.org/10.1007/978-3-030-50388-8_3
Download citation
DOI: https://doi.org/10.1007/978-3-030-50388-8_3
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-50387-1
Online ISBN: 978-3-030-50388-8
eBook Packages: Mathematics and StatisticsMathematics and Statistics (R0)