Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters
Abstract
We study correlations among uncertain Arrhenius rate parameters in a chemical model for hydrocarbon fuel-air combustion. We consider correlations induced by the use of rate rules for modeling reaction rate constants, as well as those resulting from fitting rate expressions to empirical measurements arriving at a joint probability density for all Arrhenius parameters. We focus on homogeneous ignition in a fuel-air mixture at constant-pressure. We also outline a general methodology for this analysis using polynomial chaos and Bayesian inference methods. Finally, we examine the uncertainties in both the Arrhenius parameters and in predicted ignition time, outlining the role of correlations, and considering both accuracy and computational efficiency.
- Authors:
-
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1395516
- Report Number(s):
- LLNL-JRNL-589012
Journal ID: ISSN 0010-2180; PII: S0010218013000230
- Grant/Contract Number:
- AC52-07NA27344; AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Combustion and Flame
- Additional Journal Information:
- Journal Volume: 160; Journal Issue: 9; Journal ID: ISSN 0010-2180
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILITZATION; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; Uncertainty quantification; Reaction mechanisms; Rate rules; Polynomial chaos; Bayesian inference
Citation Formats
Prager, Jens, Najm, Habib N., Sargsyan, Khachik, Safta, Cosmin, and Pitz, William J. Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters. United States: N. p., 2013.
Web. doi:10.1016/j.combustflame.2013.01.008.
Prager, Jens, Najm, Habib N., Sargsyan, Khachik, Safta, Cosmin, & Pitz, William J. Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters. United States. https://doi.org/10.1016/j.combustflame.2013.01.008
Prager, Jens, Najm, Habib N., Sargsyan, Khachik, Safta, Cosmin, and Pitz, William J. Sat .
"Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters". United States. https://doi.org/10.1016/j.combustflame.2013.01.008. https://www.osti.gov/servlets/purl/1395516.
@article{osti_1395516,
title = {Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters},
author = {Prager, Jens and Najm, Habib N. and Sargsyan, Khachik and Safta, Cosmin and Pitz, William J.},
abstractNote = {We study correlations among uncertain Arrhenius rate parameters in a chemical model for hydrocarbon fuel-air combustion. We consider correlations induced by the use of rate rules for modeling reaction rate constants, as well as those resulting from fitting rate expressions to empirical measurements arriving at a joint probability density for all Arrhenius parameters. We focus on homogeneous ignition in a fuel-air mixture at constant-pressure. We also outline a general methodology for this analysis using polynomial chaos and Bayesian inference methods. Finally, we examine the uncertainties in both the Arrhenius parameters and in predicted ignition time, outlining the role of correlations, and considering both accuracy and computational efficiency.},
doi = {10.1016/j.combustflame.2013.01.008},
journal = {Combustion and Flame},
number = 9,
volume = 160,
place = {United States},
year = {Sat Feb 23 00:00:00 EST 2013},
month = {Sat Feb 23 00:00:00 EST 2013}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 53 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
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
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
The role of sensitivity and uncertainty analysis in combustion modelling
journal, January 2013
- Tomlin, Alison S.
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Uncertainty Quantification and Polynomial Chaos Techniques in Computational Fluid Dynamics
journal, January 2009
- Najm, Habib N.
- Annual Review of Fluid Mechanics, Vol. 41, Issue 1
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
Calculation of premixed combustion within inert porous media with model parametric uncertainty quantification
journal, March 2011
- Mendes, M. A. A.; Pereira, J. M. C.; Pereira, J. C. F.
- Combustion and Flame, Vol. 158, Issue 3
Uncertainty quantification in chemical systems
journal, November 2009
- Najm, H. N.; Debusschere, B. J.; Marzouk, Y. M.
- International Journal for Numerical Methods in Engineering, Vol. 80, Issue 6â7
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
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
Efficient input—output model representations
journal, March 1999
- Rabitz, Herschel; Aliş, Ömer F.; Shorter, Jeffrey
- Computer Physics Communications, Vol. 117, Issue 1-2
A global sensitivity study of sulfur chemistry in a premixed methane flame model using HDMR
journal, November 2008
- Ziehn, T.; Tomlin, A. S.
- International Journal of Chemical Kinetics, Vol. 40, Issue 11
Global Sensitivity Analysis of Chemical-Kinetic Reaction Mechanisms: Construction and Deconstruction of the Probability Density Function
journal, March 2011
- Davis, Michael J.; Skodje, Rex T.; Tomlin, Alison S.
- The Journal of Physical Chemistry A, Vol. 115, Issue 9
Uncertainty driven theoretical kinetics studies for CH3OH ignition: HO2+CH3OH and O2+CH3OH
journal, January 2011
- Klippenstein, Stephen J.; Harding, Lawrence B.; Davis, Michael J.
- Proceedings of the Combustion Institute, Vol. 33, Issue 1
Detailed Mechanism Generation. 1. Generalized Reactive Properties as Reaction Class Substructures
journal, May 2004
- Blurock, Edward S.
- Journal of Chemical Information and Computer Sciences, Vol. 44, Issue 4
AUTOMATIC GENERATION OF A DETAILED MECHANISM FOR THE OXIDATION OF n -DECANE
journal, September 2006
- MorÉAc, Gladys; Blurock, Edward S.; Mauss, Fabian
- Combustion Science and Technology, Vol. 178, Issue 10-11
Computer based generation of reaction mechanisms for gas-phase oxidation
journal, July 2000
- Warth, V.; Battin-Leclerc, F.; Fournet, R.
- Computers & Chemistry, Vol. 24, Issue 5
A Comprehensive Modeling Study of n-Heptane Oxidation
journal, July 1998
- Curran, H. J.; Gaffuri, P.; Pitz, W. J.
- Combustion and Flame, Vol. 114, Issue 1-2
A comprehensive modeling study of iso-octane oxidation
journal, May 2002
- Curran, H.
- Combustion and Flame, Vol. 129, Issue 3
Estimations of OH radical rate constants from H-atom abstraction from C?H and O?H bonds over the temperature range 250-1000 K
journal, May 1986
- Atkinson, Roger
- International Journal of Chemical Kinetics, Vol. 18, Issue 5
Rate constants for the H abstraction from alkanes (R–H) by R′O2 radicals: A systematic study on the impact of R and R′
journal, January 2007
- Carstensen, Hans-Heinrich; Dean, Anthony M.; Deutschmann, Olaf
- Proceedings of the Combustion Institute, Vol. 31, Issue 1
High-Pressure Rate Rules for Alkyl + O 2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical
journal, November 2011
- Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich
- The Journal of Physical Chemistry A, Vol. 115, Issue 46
High-Pressure Rate Rules for Alkyl + O 2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals
journal, May 2012
- Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich
- The Journal of Physical Chemistry A, Vol. 116, Issue 21
Process informatics tools for predictive modeling: Hydrogen combustion: Predictive Modeling Tools For Predictive Modeling: Hydrogen Combustion
journal, December 2011
- You, Xiaoqing; Packard, Andrew; Frenklach, Michael
- International Journal of Chemical Kinetics, Vol. 44, Issue 2
Influence of uncertainties in rate constants on computed burning velocities
journal, May 1999
- Brown, Martin J.; Smith, David B.; Taylor, Simon C.
- Combustion and Flame, Vol. 117, Issue 3
Uncertainty of Arrhenius parameters
journal, April 2011
- Nagy, Tibor; Turányi, Tamás
- International Journal of Chemical Kinetics, Vol. 43, Issue 7
Kinetics of H atom attack on unsaturated hydrocarbons using spectral uncertainty propagation and minimization techniques
journal, January 2013
- Sheen, David A.; Rosado-Reyes, Claudette M.; Tsang, Wing
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
A quantitative explanation for the apparent anomalous temperature dependence of OH+HO2=H2O+O2 through multi-scale modeling
journal, January 2013
- Burke, Michael P.; Klippenstein, Stephen J.; Harding, Lawrence B.
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Fitting multiple datasets in kinetics:n-butane + OH ? products
journal, January 2004
- Donahue, Neil M.; Clarke, James S.
- International Journal of Chemical Kinetics, Vol. 36, Issue 5
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
Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005
- Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von
- Journal of Physics: Conference Series, Vol. 16
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
Uncertainty propagation in the derivation of phenomenological rate coefficients from theory: A case study of n-propyl radical oxidation
journal, January 2013
- Goldsmith, C. Franklin; Tomlin, Alison S.; Klippenstein, Stephen J.
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Data-free inference of the joint distribution of uncertain model parameters
journal, March 2012
- Berry, Robert D.; Najm, Habib N.; Debusschere, Bert J.
- Journal of Computational Physics, Vol. 231, Issue 5
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20
journal, December 2011
- Sarathy, S. M.; Westbrook, C. K.; Mehl, M.
- Combustion and Flame, Vol. 158, Issue 12
SUNDIALS: Suite of nonlinear and differential/algebraic equation solvers
journal, September 2005
- Hindmarsh, Alan C.; Brown, Peter N.; Grant, Keith E.
- ACM Transactions on Mathematical Software, Vol. 31, Issue 3
Incorporation of parametric uncertainty into complex kinetic mechanisms: Application to hydrogen oxidation in supercritical water
journal, January 1998
- Phenix, Brian D.; Dinaro, Joanna L.; Tatang, Menner A.
- Combustion and Flame, Vol. 112, Issue 1-2
The Homogeneous Chaos
journal, October 1938
- Wiener, Norbert
- American Journal of Mathematics, Vol. 60, Issue 4
The Orthogonal Development of Non-Linear Functionals in Series of Fourier-Hermite Functionals
journal, April 1947
- Cameron, R. H.; Martin, W. T.
- The Annals of Mathematics, Vol. 48, Issue 2
Hermite expansions in Monte-Carlo computation
journal, December 1971
- Chorin, Alexandre Joel
- Journal of Computational Physics, Vol. 8, Issue 3
Variance reduction in Monte Carlo computations using multi-dimensional hermite polynomials
journal, September 1979
- Maltz, F. H.; Hitzl, D. L.
- Journal of Computational Physics, Vol. 32, Issue 3
Use of the Wiener—Hermite expansion for nearly normal turbulence
journal, May 1968
- Meecham, William C.; Jeng, Dah-Teng
- Journal of Fluid Mechanics, Vol. 32, Issue 2
Gaussian fields and random flow
journal, March 1974
- Chorin, Alexandre Joel
- Journal of Fluid Mechanics, Vol. 63, Issue 01
On the convergence of generalized polynomial chaos expansions
journal, October 2011
- Ernst, Oliver G.; Mugler, Antje; Starkloff, Hans-Jörg
- ESAIM: Mathematical Modelling and Numerical Analysis, Vol. 46, Issue 2
The Wiener--Askey Polynomial Chaos for Stochastic Differential Equations
journal, January 2002
- Xiu, Dongbin; Karniadakis, George Em
- SIAM Journal on Scientific Computing, Vol. 24, Issue 2
Remarks on a Multivariate Transformation
journal, September 1952
- Rosenblatt, Murray
- The Annals of Mathematical Statistics, Vol. 23, Issue 3
An Introduction to Empirical Bayes Data Analysis
journal, May 1985
- Casella, George
- The American Statistician, Vol. 39, Issue 2
High temperature rate constants for OH+ alkanes
journal, January 2009
- Sivaramakrishnan, R.; Srinivasan, N. K.; Su, M. -C.
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Hydrogen-atom abstraction from alkanes by hydroxyl. 3. Propane
journal, April 1986
- Droege, August T.; Tully, Frank P.
- The Journal of Physical Chemistry, Vol. 90, Issue 9
Uncertainty propagation using Wiener–Haar expansions
journal, June 2004
- Le Maı̂tre, O. P.; Knio, O. M.; Najm, H. N.
- Journal of Computational Physics, Vol. 197, Issue 1
Multi-resolution analysis of Wiener-type uncertainty propagation schemes
journal, July 2004
- Le Maı̂tre, O. P.; Najm, H. N.; Ghanem, R. G.
- Journal of Computational Physics, Vol. 197, Issue 2
Multi‐Resolution‐Analysis Scheme for Uncertainty Quantification in Chemical Systems
journal, January 2007
- Le Maître, O. P.; Najm, H. N.; Pébay, P. P.
- SIAM Journal on Scientific Computing, Vol. 29, Issue 2
A Sparse Grid Stochastic Collocation Method for Partial Differential Equations with Random Input Data
journal, January 2008
- Nobile, F.; Tempone, R.; Webster, C. G.
- SIAM Journal on Numerical Analysis, Vol. 46, Issue 5
An Anisotropic Sparse Grid Stochastic Collocation Method for Partial Differential Equations with Random Input Data
journal, January 2008
- Nobile, F.; Tempone, R.; Webster, C. G.
- SIAM Journal on Numerical Analysis, Vol. 46, Issue 5
An Adaptive Metropolis Algorithm
journal, April 2001
- Haario, Heikki; Saksman, Eero; Tamminen, Johanna
- Bernoulli, Vol. 7, Issue 2
Works referencing / citing this record:
On the Statistical Calibration of Physical Models: STATISTICAL CALIBRATION OF PHYSICAL MODELS
journal, February 2015
- Sargsyan, K.; Najm, H. N.; Ghanem, R.
- International Journal of Chemical Kinetics, Vol. 47, Issue 4
Impact of Kinetic Uncertainties on Accurate Prediction of NO Concentrations in Premixed Alkane-Air Flames
journal, April 2019
- Durocher, Antoine; Versailles, Philippe; Bourque, Gilles
- Combustion Science and Technology, Vol. 192, Issue 6
Combustion kinetic model development using surrogate model similarity method
journal, March 2018
- Wang, Jiaxing; Li, Shuang; Yang, Bin
- Combustion Theory and Modelling, Vol. 22, Issue 4
Combustion kinetic model development using surrogate model similarity method
text, January 2018
- Wang, Jiaxing; Li, Shuang; Yang, Bin
- Taylor & Francis
Combustion kinetic model development using surrogate model similarity method
text, January 2018
- Wang, Jiaxing; Li, Shuang; Yang, Bin
- Taylor & Francis