Uncertainty analysis of correlated parameters in automated reaction mechanism generation
- Authors:
-
[1];
[1];
[1]
- Department of Chemical EngineeringMassachusetts Institute of TechnologyCambridge Massachusetts
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1599232
- Grant/Contract Number:
- DE‐SC0014901
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- International Journal of Chemical Kinetics
- Additional Journal Information:
- Journal Name: International Journal of Chemical Kinetics Journal Volume: 52 Journal Issue: 4; Journal ID: ISSN 0538-8066
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Gao, Connie W., Liu, Mengjie, and Green, William H. Uncertainty analysis of correlated parameters in automated reaction mechanism generation. United States: N. p., 2020.
Web. doi:10.1002/kin.21348.
Gao, Connie W., Liu, Mengjie, & Green, William H. Uncertainty analysis of correlated parameters in automated reaction mechanism generation. United States. doi:10.1002/kin.21348.
Gao, Connie W., Liu, Mengjie, and Green, William H. Tue .
"Uncertainty analysis of correlated parameters in automated reaction mechanism generation". United States. doi:10.1002/kin.21348.
@article{osti_1599232,
title = {Uncertainty analysis of correlated parameters in automated reaction mechanism generation},
author = {Gao, Connie W. and Liu, Mengjie and Green, William H.},
abstractNote = {},
doi = {10.1002/kin.21348},
journal = {International Journal of Chemical Kinetics},
number = 4,
volume = 52,
place = {United States},
year = {2020},
month = {2}
}
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/kin.21348
DOI: 10.1002/kin.21348
Other availability
Search WorldCat to find libraries that may hold this journal
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:
Transforming data into knowledge—Process Informatics for combustion chemistry
journal, January 2007
- Frenklach, Michael
- Proceedings of the Combustion Institute, Vol. 31, Issue 1
Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters
journal, September 2013
- Prager, Jens; Najm, Habib N.; Sargsyan, Khachik
- Combustion and Flame, Vol. 160, Issue 9
Uncertainty quantification: Making predictions of complex reaction systems reliable
journal, October 2010
- Russi, Trent; Packard, Andy; Frenklach, Michael
- Chemical Physics Letters, Vol. 499, Issue 1-3
Inertia and driving force of chemical reactions
journal, January 1938
- Evans, M. G.; Polanyi, M.
- Transactions of the Faraday Society, Vol. 34
Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method
journal, January 2017
- Valkó, É.; Varga, T.; Tomlin, A. S.
- Proceedings of the Combustion Institute, Vol. 36, Issue 1
Why so many published sensitivity analyses are false: A systematic review of sensitivity analysis practices
journal, April 2019
- Saltelli, Andrea; Aleksankina, Ksenia; Becker, William
- Environmental Modelling & Software, Vol. 114
Evaluated Kinetic Data for Combustion Modelling
journal, May 1992
- Baulch, D. L.; Cobos, C. J.; Cox, R. A.
- Journal of Physical and Chemical Reference Data, Vol. 21, Issue 3
Engineering approximations for activation energies in hydrogen transfer reactions
journal, October 2000
- Blowers, Paul; Masel, Rich
- AIChE Journal, Vol. 46, Issue 10
Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models
journal, January 2011
- Battin-Leclerc, Frédérique; Blurock, Edward; Bounaceur, Roda
- Chemical Society Reviews, Vol. 40, Issue 9
Lexicography of kinetic modeling of complex reaction networks
journal, January 2005
- Broadbelt, Linda J.; Pfaendtner, Jim
- AIChE Journal, Vol. 51, Issue 8
Optimized chemical mechanism for combustion of gasoline surrogate fuels
journal, May 2015
- Cai, Liming; Pitsch, Heinz
- Combustion and Flame, Vol. 162, Issue 5
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
Combustion kinetic model uncertainty quantification, propagation and minimization
journal, April 2015
- Wang, Hai; Sheen, David A.
- Progress in Energy and Combustion Science, Vol. 47
Sensitivity Analysis in Chemical Kinetics
journal, October 1983
- Rabitz, H.; Kramer, M.; Dacol, D.
- Annual Review of Physical Chemistry, Vol. 34, Issue 1
Uncertainty of Arrhenius parameters
journal, April 2011
- Nagy, Tibor; Turányi, Tamás
- International Journal of Chemical Kinetics, Vol. 43, Issue 7
Confidence Intervals for the Mean of a Log-Normal Distribution
journal, January 2005
- Olsson, Ulf
- Journal of Statistics Education, Vol. 13, Issue 1
Local and global uncertainty analysis of complex chemical kinetic systems
journal, October 2006
- Zádor, J.; Zsély, I. Gy.; Turányi, T.
- Reliability Engineering & System Safety, Vol. 91, Issue 10-11
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
Optimized reaction mechanism rate rules for ignition of normal alkanes
journal, November 2016
- Cai, Liming; Pitsch, Heinz; Mohamed, Samah Y.
- Combustion and Flame, Vol. 173
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
journal, June 2016
- Gao, Connie W.; Allen, Joshua W.; Green, William H.
- Computer Physics Communications, Vol. 203
Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices
journal, November 2017
- Valkó, É.; Varga, T.; Tomlin, A. S.
- Journal of Mathematical Chemistry, Vol. 56, Issue 3
Mechanism optimization based on reaction rate rules
journal, February 2014
- Cai, Liming; Pitsch, Heinz
- Combustion and Flame, Vol. 161, Issue 2
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
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
journal, September 2007
- Stewart, James J. P.
- Journal of Molecular Modeling, Vol. 13, Issue 12
Adaptive Smolyak Pseudospectral Approximations
journal, January 2013
- Conrad, Patrick R.; Marzouk, Youssef M.
- SIAM Journal on Scientific Computing, Vol. 35, Issue 6
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
Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index
journal, February 2010
- Saltelli, Andrea; Annoni, Paola; Azzini, Ivano
- Computer Physics Communications, Vol. 181, Issue 2
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
First- and Second-Order Sensitivity Analysis of a Photochemically Reactive System (a Green's Function Approach)
journal, April 1997
- Vuilleumier, Laurent; Harley, Robert A.; Brown, Nancy J.
- Environmental Science & Technology, Vol. 31, Issue 4
Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO 2 †
journal, June 2006
- Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L.
- The Journal of Physical Chemistry A, Vol. 110, Issue 21
Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems
journal, May 2015
- Nagy, Tibor; Valkó, Éva; Sedyó, Inez
- Combustion and Flame, Vol. 162, Issue 5
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
Evaluated Kinetics of the Reactions of H and CH 3 with n -Alkanes: Experiments with n -Butane and a Combustion Model Reaction Network Analysis
journal, February 2015
- Manion, Jeffrey A.; Sheen, David A.; Awan, Iftikhar A.
- The Journal of Physical Chemistry A, Vol. 119, Issue 28
Effect of the uncertainty of kinetic and thermodynamic data on methane flame simulation results
journal, May 2002
- Turányi, Tamás; Zalotai, Lajos; Dóbé, Sándor
- Physical Chemistry Chemical Physics, Vol. 4, Issue 12
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
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
Log-normal Distributions across the Sciences: Keys and Clues
journal, January 2001
- Limpert, Eckhard; Stahel, Werner A.; Abbt, Markus
- BioScience, Vol. 51, Issue 5