Chemical kinetic model uncertainty minimization through laminar flame speed measurements
Abstract
Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C3 and C4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps are different from those in themore »
- Authors:
-
[1];
- Univ. of Southern California, Los Angeles, CA (United States)
- Exponent, Los Angelas, CA (United States)
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
- Stanford Univ., CA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1408401
- Alternate Identifier(s):
- OSTI ID: 1358972
- Grant/Contract Number:
- AC02-05CH11231; SC0001198
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Combustion and Flame
- Additional Journal Information:
- Journal Volume: 172; Journal Issue: C; Journal ID: ISSN 0010-2180
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., and Wang, Hai. Chemical kinetic model uncertainty minimization through laminar flame speed measurements. United States: N. p., 2016.
Web. doi:10.1016/j.combustflame.2016.07.004.
Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., & Wang, Hai. Chemical kinetic model uncertainty minimization through laminar flame speed measurements. United States. https://doi.org/10.1016/j.combustflame.2016.07.004
Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., and Wang, Hai. Mon .
"Chemical kinetic model uncertainty minimization through laminar flame speed measurements". United States. https://doi.org/10.1016/j.combustflame.2016.07.004. https://www.osti.gov/servlets/purl/1408401.
@article{osti_1408401,
title = {Chemical kinetic model uncertainty minimization through laminar flame speed measurements},
author = {Park, Okjoo and Veloo, Peter S. and Sheen, David A. and Tao, Yujie and Egolfopoulos, Fokion N. and Wang, Hai},
abstractNote = {Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C3 and C4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps are different from those in the saturated alkanes. It is shown that the constraints provided by the laminar flame speeds of the foundation fuels could reduce notably the uncertainties in the predictions of laminar flame speeds of C4 alcohol/air mixtures. Furthermore, it is demonstrated that an accurate prediction of the laminar flame speed of a particular C4 alcohol/air mixture is better achieved through measurements for key molecular intermediates formed during the pyrolysis and oxidation of the parent fuel.},
doi = {10.1016/j.combustflame.2016.07.004},
journal = {Combustion and Flame},
number = C,
volume = 172,
place = {United States},
year = {Mon Jul 25 00:00:00 EDT 2016},
month = {Mon Jul 25 00:00:00 EDT 2016}
}
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Works referenced in this record:
Detailed and simplified kinetic models of n-dodecane oxidation: The role of fuel cracking in aliphatic hydrocarbon combustion
journal, January 2009
- You, Xiaoqing; Egolfopoulos, Fokion N.; Wang, Hai
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Experimental and numerical determination of laminar flame speeds: Mixtures of C2-hydrocarbons with oxygen and nitrogen
journal, January 1991
- Egolfopoulos, F. N.; Zhu, D. L.; Law, C. K.
- Symposium (International) on Combustion, Vol. 23, Issue 1
Determination of and Fuel Structure Effects on Laminar Flame Speeds of C 1 to C 8 Hydrocarbons
journal, December 1998
- Davis, S. G.; Law, C. K.
- Combustion Science and Technology, Vol. 140, Issue 1-6
Experimental determination of counterflow ignition temperatures and laminar flame speeds of C2–C3 hydrocarbons at atmospheric and elevated pressures
journal, January 2005
- Jomaas, G.; Zheng, X. L.; Zhu, D. L.
- Proceedings of the Combustion Institute, Vol. 30, Issue 1
Oxidation of C1−C5 Alkane Quinternary Natural Gas Mixtures at High Pressures
journal, March 2010
- Healy, D.; Kalitan, D. M.; Aul, C. J.
- Energy & Fuels, Vol. 24, Issue 3
Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels
journal, August 2012
- Ranzi, E.; Frassoldati, A.; Grana, R.
- Progress in Energy and Combustion Science, Vol. 38, Issue 4
Toward a comprehensive chemical kinetic mechanism for the oxidation of acetylene: Comparison of model predictions with results from flame and shock tube experiments
journal, January 1982
- Miller, James A.; Mitchell, Reginald E.; Smooke, Mitchell D.
- Symposium (International) on Combustion, Vol. 19, Issue 1
The structure of laminar alkane-, alkene-, and acetylene flames
journal, January 1981
- Warnatz, Jürgen
- Symposium (International) on Combustion, Vol. 18, Issue 1
Numerical modeling of ethylene oxidation in laminar flames
journal, January 1983
- Westbrook, Charles K.; Dryer, Frederick L.; Schug, K. Peter
- Combustion and Flame, Vol. 52
Chemical kinetic modeling of hydrocarbon combustion
journal, January 1984
- Westbrook, Charles K.; Dryer, Frederick L.
- Progress in Energy and Combustion Science, Vol. 10, Issue 1
Chemical kinetics of hydrocarbon ignition in practical combustion systems
journal, January 2000
- Westbrook, Charles K.
- Proceedings of the Combustion Institute, Vol. 28, Issue 2
A Flow Reactor Study of the Oxidation of n-Octane and Iso-Octane
journal, February 1986
- Dryer, F. L.; Brezinsky, K.
- Combustion Science and Technology, Vol. 45, Issue 3-4
Laminar flame speeds and oxidation kinetics of iso-octane-air and n-heptane-air flames
journal, January 1998
- Davis, S. G.; Law, C. K.
- Symposium (International) on Combustion, Vol. 27, Issue 1
An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol
journal, October 2008
- Moss, Jeffrey T.; Berkowitz, Andrew M.; Oehlschlaeger, Matthew A.
- The Journal of Physical Chemistry A, Vol. 112, Issue 43
Studies of n-propanol, iso-propanol, and propane flames
journal, March 2011
- Veloo, Peter S.; Egolfopoulos, Fokion N.
- Combustion and Flame, Vol. 158, Issue 3
Flame propagation of butanol isomers/air mixtures
journal, January 2011
- Veloo, Peter S.; Egolfopoulos, Fokion N.
- Proceedings of the Combustion Institute, Vol. 33, Issue 1
A chemical kinetic study of tertiary-butanol in a flow reactor and a counterflow diffusion flame
journal, March 2012
- Lefkowitz, Joseph K.; Heyne, Joshua S.; Won, Sang Hee
- Combustion and Flame, Vol. 159, Issue 3
Optimization and analysis of large chemical kinetic mechanisms using the solution mapping method—combustion of methane
journal, January 1992
- Frenklach, Michael; Wang, Hai; Rabinowitz, Martin J.
- Progress in Energy and Combustion Science, Vol. 18, Issue 1
Combustion kinetic model uncertainty quantification, propagation and minimization
journal, April 2015
- Wang, Hai; Sheen, David A.
- Progress in Energy and Combustion Science, Vol. 47
The method of uncertainty quantification and minimization using polynomial chaos expansions
journal, December 2011
- Sheen, David A.; Wang, Hai
- Combustion and Flame, Vol. 158, Issue 12
Flame studies of C2 hydrocarbons
journal, January 2013
- Park, Okjoo; Veloo, Peter S.; Egolfopoulos, Fokion N.
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Combustion characteristics of alternative gaseous fuels
journal, January 2011
- Park, Okjoo; Veloo, Peter S.; Liu, Ning
- Proceedings of the Combustion Institute, Vol. 33, Issue 1
Direct experimental determination of laminar flame speeds
journal, January 1998
- Vagelopoulos, Christine M.; Egolfopoulos, Fokion N.
- Symposium (International) on Combustion, Vol. 27, Issue 1
The laminar burning velocity of flames propagating in mixtures of hydrocarbons and air measured with the heat flux method
journal, February 2004
- Bosschaart, K. J.; de Goey, L. P. H.
- Combustion and Flame, Vol. 136, Issue 3
Nonlinear effects of stretch on the flame front propagation
journal, October 2010
- Halter, F.; Tahtouh, T.; Mounaïm-Rousselle, C.
- Combustion and Flame, Vol. 157, Issue 10
Properties of Laminar Premixed Hydrocarbon/Air Flames at Various Pressures
journal, July 1998
- Hassan, M. I.; Aung, K. T.; Kwon, O. C.
- Journal of Propulsion and Power, Vol. 14, Issue 4
Flame propagation and counterflow nonpremixed ignition of mixtures of methane and ethylene
journal, May 2010
- Liu, W.; Kelley, A. P.; Law, C. K.
- Combustion and Flame, Vol. 157, Issue 5
An experimental investigation of ethylene/O2/diluent mixtures: Laminar flame speeds with preheat and ignition delays at high pressures
journal, May 2008
- Kumar, K.; Mittal, G.; Sung, C.
- Combustion and Flame, Vol. 153, Issue 3
Spectral uncertainty quantification, propagation and optimization of a detailed kinetic model for ethylene combustion
journal, January 2009
- Sheen, David A.; You, Xiaoqing; Wang, Hai
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Laminar flame speeds of hydrocarbon + air mixtures with hydrogen addition
journal, March 1986
- Yu, G.; Law, C. K.; Wu, C. K.
- Combustion and Flame, Vol. 63, Issue 3
On the determination of laminar flame speeds from stretched flames
journal, January 1985
- Wu, C. K.; Law, C. K.
- Symposium (International) on Combustion, Vol. 20, Issue 1
Propagation and extinction of premixed dimethyl-ether/air flames
journal, January 2009
- Wang, Y. L.; Holley, A. T.; Ji, C.
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Flame Studies of Conventional and Alternative Jet Fuels
journal, July 2011
- Ji, Chungsheng; Wang, Yang L.; Egolfopoulos, Fokion N.
- Journal of Propulsion and Power, Vol. 27, Issue 4
An optimized kinetic model of H2/CO combustion
journal, January 2005
- Davis, Scott G.; Joshi, Ameya V.; Wang, Hai
- Proceedings of the Combustion Institute, Vol. 30, Issue 1
Evaluated Kinetic Data for Combustion Modeling. Supplement I
journal, November 1994
- Baulch, D. L.; Cobos, C. J.; Cox, R. A.
- Journal of Physical and Chemical Reference Data, Vol. 23, Issue 6
An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements
journal, April 2011
- Hong, Zekai; Davidson, David F.; Hanson, Ronald K.
- Combustion and Flame, Vol. 158, Issue 4
Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + NO 2 → HO 2 + NO and OH + HO 2 → H 2 O + O 2 †
journal, June 2006
- Srinivasan, Nanda K.; Su, Meng-Chih; Sutherland, James W.
- The Journal of Physical Chemistry A, Vol. 110, Issue 21
Evaluated Kinetic Data for Combustion Modeling: Supplement II
journal, September 2005
- Baulch, D. L.; Bowman, C. T.; Cobos, C. J.
- Journal of Physical and Chemical Reference Data, Vol. 34, Issue 3
Isobutane ignition delay time measurements at high pressure and detailed chemical kinetic simulations
journal, August 2010
- Healy, D.; Donato, N. S.; Aul, C. J.
- Combustion and Flame, Vol. 157, Issue 8
A Hierarchical and Comparative Kinetic Modeling Study of C 1 − C 2 Hydrocarbon and Oxygenated Fuels : KINETIC STUDY OF C
journal, August 2013
- Metcalfe, Wayne K.; Burke, Sinéad M.; Ahmed, Syed S.
- International Journal of Chemical Kinetics, Vol. 45, Issue 10
An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors
journal, November 2014
- Burke, Sinéad M.; Metcalfe, Wayne; Herbinet, Olivier
- Combustion and Flame, Vol. 161, Issue 11
An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements
journal, February 2015
- Burke, Sinéad M.; Burke, Ultan; Mc Donagh, Reuben
- Combustion and Flame, Vol. 162, Issue 2
Experimental and Modeling Study of the Oxidation of 1-Butene and cis -2-Butene in a Jet-Stirred Reactor and a Combustion Vessel
journal, January 2015
- Fenard, Yann; Dayma, Guillaume; Halter, Fabien
- Energy & Fuels, Vol. 29, Issue 2
First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case
journal, May 2005
- Middha, P.; Wang, H.
- Combustion Theory and Modelling, Vol. 9, Issue 2
Extinction of premixed H2/air flames: Chemical kinetics and molecular diffusion effects
journal, September 2005
- Dong, Yufei; Holley, Adam T.; Andac, Mustafa G.
- Combustion and Flame, Vol. 142, Issue 4
Uncertainty quantification in reacting-flow simulations through non-intrusive spectral projection
journal, February 2003
- Reagan, Matthew T.; Najm, Habib N.; Ghanem, Roger G.
- Combustion and Flame, Vol. 132, Issue 3
Spectral stochastic uncertainty quantification in chemical systems
journal, September 2004
- Reagan, M. T.; Najm 4, H. N.; Debusschere, B. J.
- Combustion Theory and Modelling, Vol. 8, Issue 3
Quantifying uncertainty in chemical systems modeling
journal, January 2005
- Reagan, M. T.; Najm, H. N.; Pébay, P. P.
- International Journal of Chemical Kinetics, Vol. 37, Issue 6
A new approach to response surface development for detailed gas-phase and surface reaction kinetic model optimization
journal, January 2003
- Davis, Scott G.; Mhadeshwar, Ashish B.; Vlachos, Dionisios G.
- International Journal of Chemical Kinetics, Vol. 36, Issue 2
On the Rational Interpretation of Data on Laminar Flame Speeds and Ignition Delay Times
journal, December 2014
- Law, Chung K.; Wu, Fujia; Egolfopoulos, Fokion N.
- Combustion Science and Technology, Vol. 187, Issue 1-2
Bayesian analysis of syngas chemistry models
journal, October 2013
- Braman, Kalen; Oliver, Todd A.; Raman, Venkat
- Combustion Theory and Modelling, Vol. 17, Issue 5
Determination of rate parameters based on both direct and indirect measurements
journal, February 2012
- Turányi, T.; Nagy, T.; Zsély, I. Gy.
- International Journal of Chemical Kinetics, Vol. 44, Issue 5
Optimization of a hydrogen combustion mechanism using both direct and indirect measurements
journal, January 2015
- Varga, T.; Nagy, T.; Olm, C.
- Proceedings of the Combustion Institute, Vol. 35, Issue 1
Local and Global Uncertainty Analyses of a Methane Flame Model
journal, November 2005
- Zádor, Judit; Zsély, István Gy.; Turányi, Tamás
- The Journal of Physical Chemistry A, Vol. 109, Issue 43
Laminar flame speeds, counterflow ignition, and kinetic modeling of the butene isomers
journal, January 2015
- Zhao, Peng; Yuan, Wenhao; Sun, Hongyan
- Proceedings of the Combustion Institute, Vol. 35, Issue 1
Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition †
journal, May 2007
- Jasper, Ahren W.; Klippenstein, Stephen J.; Harding, Lawrence B.
- The Journal of Physical Chemistry A, Vol. 111, Issue 19
A shock tube study of the rate constants of HO2 and CH3 reactions
journal, October 2012
- Hong, Zekai; Davidson, David Frank; Lam, King-Yiu
- Combustion and Flame, Vol. 159, Issue 10
A comparative experimental and computational study of methanol, ethanol, and n-butanol flames
journal, October 2010
- Veloo, Peter S.; Wang, Yang L.; Egolfopoulos, Fokion N.
- Combustion and Flame, Vol. 157, Issue 10