A hierarchical method for Bayesian inference of rate parameters from shock tube data: Application to the study of the reaction of hydroxyl with 2-methylfuran

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A hierarchical method for Bayesian inference of rate parameters from shock tube data : Application to the study of the reaction of hydroxyl with 2-methylfuran. / Kim, Daesang; El Gharamti, Iman; Hantouche, Mireille; Elwardany, Ahmed E.; Farooq, Aamir; Bisetti, Fabrizio; Knio, Omar.

In: Combustion and Flame, Vol. 184, 01.10.2017, p. 55-67.

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Kim, Daesang ; El Gharamti, Iman ; Hantouche, Mireille ; Elwardany, Ahmed E. ; Farooq, Aamir ; Bisetti, Fabrizio ; Knio, Omar. / A hierarchical method for Bayesian inference of rate parameters from shock tube data : Application to the study of the reaction of hydroxyl with 2-methylfuran. In: Combustion and Flame. 2017 ; Vol. 184. pp. 55-67.

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@article{b48479c2740244189d5352bc9868e9e3,
title = "A hierarchical method for Bayesian inference of rate parameters from shock tube data: Application to the study of the reaction of hydroxyl with 2-methylfuran",
abstract = "We developed a novel two-step hierarchical method for the Bayesian inference of the rate parameters of a target reaction from time-resolved concentration measurements in shock tubes. The method was applied to the calibration of the parameters of the reaction of hydroxyl with 2-methylfuran, which is studied experimentally via absorption measurements of the OH radical's concentration following shock-heating. In the first step of the approach, each shock tube experiment is treated independently to infer the posterior distribution of the rate constant and error hyper-parameter that best explains the OH signal. In the second step, these posterior distributions are sampled to calibrate the parameters appearing in the Arrhenius reaction model for the rate constant. Furthermore, the second step is modified and repeated in order to explore alternative rate constant models and to assess the effect of uncertainties in the reflected shock's temperature. Comparisons of the estimates obtained via the proposed methodology against the common least squares approach are presented. The relative merits of the novel Bayesian framework are highlighted, especially with respect to the opportunity to utilize the posterior distributions of the parameters in future uncertainty quantification studies.",
keywords = "Bayesian inference, Chemical kinetics, Rate parameters, Shock tube, Surrogate model, Uncertainty quantification",
author = "Daesang Kim and {El Gharamti}, Iman and Mireille Hantouche and Elwardany, {Ahmed E.} and Aamir Farooq and Fabrizio Bisetti and Omar Knio",
year = "2017",
month = "10",
day = "1",
doi = "10.1016/j.combustflame.2017.06.002",
language = "English",
volume = "184",
pages = "55--67",
journal = "Combustion and Flame",
issn = "0010-2180",

}

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TY - JOUR

T1 - A hierarchical method for Bayesian inference of rate parameters from shock tube data

T2 - Application to the study of the reaction of hydroxyl with 2-methylfuran

AU - Kim, Daesang

AU - El Gharamti, Iman

AU - Hantouche, Mireille

AU - Elwardany, Ahmed E.

AU - Farooq, Aamir

AU - Bisetti, Fabrizio

AU - Knio, Omar

PY - 2017/10/1

Y1 - 2017/10/1

N2 - We developed a novel two-step hierarchical method for the Bayesian inference of the rate parameters of a target reaction from time-resolved concentration measurements in shock tubes. The method was applied to the calibration of the parameters of the reaction of hydroxyl with 2-methylfuran, which is studied experimentally via absorption measurements of the OH radical's concentration following shock-heating. In the first step of the approach, each shock tube experiment is treated independently to infer the posterior distribution of the rate constant and error hyper-parameter that best explains the OH signal. In the second step, these posterior distributions are sampled to calibrate the parameters appearing in the Arrhenius reaction model for the rate constant. Furthermore, the second step is modified and repeated in order to explore alternative rate constant models and to assess the effect of uncertainties in the reflected shock's temperature. Comparisons of the estimates obtained via the proposed methodology against the common least squares approach are presented. The relative merits of the novel Bayesian framework are highlighted, especially with respect to the opportunity to utilize the posterior distributions of the parameters in future uncertainty quantification studies.

AB - We developed a novel two-step hierarchical method for the Bayesian inference of the rate parameters of a target reaction from time-resolved concentration measurements in shock tubes. The method was applied to the calibration of the parameters of the reaction of hydroxyl with 2-methylfuran, which is studied experimentally via absorption measurements of the OH radical's concentration following shock-heating. In the first step of the approach, each shock tube experiment is treated independently to infer the posterior distribution of the rate constant and error hyper-parameter that best explains the OH signal. In the second step, these posterior distributions are sampled to calibrate the parameters appearing in the Arrhenius reaction model for the rate constant. Furthermore, the second step is modified and repeated in order to explore alternative rate constant models and to assess the effect of uncertainties in the reflected shock's temperature. Comparisons of the estimates obtained via the proposed methodology against the common least squares approach are presented. The relative merits of the novel Bayesian framework are highlighted, especially with respect to the opportunity to utilize the posterior distributions of the parameters in future uncertainty quantification studies.

KW - Bayesian inference

KW - Chemical kinetics

KW - Rate parameters

KW - Shock tube

KW - Surrogate model

KW - Uncertainty quantification

UR - http://www.scopus.com/inward/record.url?scp=85021078501&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2017.06.002

DO - 10.1016/j.combustflame.2017.06.002

M3 - Article

VL - 184

SP - 55

EP - 67

JO - Combustion and Flame

JF - Combustion and Flame

SN - 0010-2180

ER -

ID: 14711788