Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters

Prager, Jens; Najm, Habib N.; Sargsyan, Khachik; Safta, Cosmin; Pitz, William J.

doi:10.1016/j.combustflame.2013.01.008

Title: Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters

Journal Article · Sat Feb 23 00:00:00 EST 2013 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2013.01.008· OSTI ID:1395516

Prager, Jens ^[1]; Najm, Habib N. ^[1]; Sargsyan, Khachik ^[1]; Safta, Cosmin ^[1]; Pitz, William J. ^[2]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; AC04-94AL85000

OSTI ID:: 1395516

Report Number(s):: LLNL-JRNL-589012; PII: S0010218013000230

Journal Information:: Combustion and Flame, Vol. 160, Issue 9; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 53 works

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Impact of Kinetic Uncertainties on Accurate Prediction of NO Concentrations in Premixed Alkane-Air Flames Durocher, Antoine; Versailles, Philippe; Bourque, Gilles Combustion Science and Technology, Vol. 192, Issue 6 https://doi.org/10.1080/00102202.2019.1604515	journal	April 2019
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Title: Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters

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