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

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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

机译：从冲击管数据得出贝叶斯速率参数的一种层次方法：在研究羟基与2-甲基呋喃的反应中的应用

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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. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

机译：我们开发了一种新的两步分层方法，用于从冲击管中的时间分辨浓度测量值对目标反应的速率参数进行贝叶斯推断。该方法被用于校准羟基与2-甲基呋喃的反应参数，该方法是通过吸收测量激波加热后OH自由基的浓度进行实验研究的。在该方法的第一步中，每个电击管实验都经过独立处理，以推断速率常数和误差超参数的后验分布，从而最好地解释了OH信号。在第二步中，对这些后验分布进行采样，以校准出现在Arrhenius反应模型中的速率常数参数。此外，修改并重复第二步，以探索替代的速率常数模型并评估反射冲击温度中不确定性的影响。提出了通过提议的方法获得的估计数与通用最小二乘法的比较。强调了新颖的贝叶斯框架的相对优点，尤其是在未来不确定性量化研究中利用参数的后验分布的机会方面。（C）2017燃烧研究所。由Elsevier Inc.出版。保留所有权利。

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来源
《Combustion and Flame》 |2017年第10期|55-67|共13页
作者
Kim Daesang; El Gharamti Iman; Hantouche Mireille; Elwardany Ahmed E.; Farooq Aamir; Bisetti Fabrizio; Knio Omar;
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作者单位

King Abdullah Univ Sci & Technol, SRI Ctr Uncertainty Quantificat, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, SRI Ctr Uncertainty Quantificat, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, Div Phys Sci & Engn, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, Div Phys Sci & Engn, Clean Combust Res Ctr, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, Div Phys Sci & Engn, Clean Combust Res Ctr, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, SRI Ctr Uncertainty Quantificat, Thuwal, Saudi Arabia;

King Abdullah Univ Sci & Technol, SRI Ctr Uncertainty Quantificat, Thuwal, Saudi Arabia;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类
关键词
Chemical kinetics; Shock tube; Bayesian inference; Rate parameters; Surrogate model; Uncertainty quantification;

机译：化学动力学;冲击管;贝叶斯推断;速率参数;替代模型;不确定度定量;

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1. H-Atom-Forming Reaction Pathways in the Pyrolysis of Furan, 2-Methylfuran, and 2,5-Dimethylfuran: A Shock-Tube and Modeling Study [J] . Weber Isabelle, Friese Philipp, Olzmann Matthias The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第32期

机译：H-原子形成反应途径在呋喃，2-甲基呋喃和2,5-二甲基呋喃的热解中：震动管和建模研究
2. Quasi-E-Bayesian criteria versus quasi-Bayesian, quasi-hierarchical Bayesian and quasi-empirical Bayesian methods for estimating the scale parameter of the Erlang distribution [J] . Hesham Reyad, Adil Younis, Amal Alkhedir International Journal of Advanced Statistics and Probability . 2016,第1期

机译：拟E贝叶斯准则与拟贝叶斯，拟层级贝叶斯和拟经验贝叶斯方法估计Erlang分布的比例参数
3. A new efficient Bayesian parameter inference strategy: Application to flow and pesticide transport through unsaturated porous media [J] . Younes Anis, Mara Thierry A., Voltz Marc, Journal of Hydrology . 2018,第期

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4. Kinetics of the Reactions of H and CH_3 Radicals with n-Butane: Shock-Tube Experiments and the Establishment of Relative and Absolute Rates through Reaction Network Analysis [C] . Jeffrey A. Manion, David A. Sheen, Iftikhar A. Awan US National Combustion Meeting . 2013

机译：H和CH_3与正丁烷的反应的动力学：通过反应网络分析，震动管实验和相对和绝对速率的建立
5. Shock tube studies of elementary hydroxyl-radical reactions important in combustion systems. [D] . Wooldridge, Margaret Stacey. 1995

机译：冲击管对燃烧系统中重要的基本羟基自由基反应的研究。
6. An Integrated Pipeline for Combining in vitro Data and Mathematical Models Using a Bayesian Parameter Inference Approach to Characterize Spatio-temporal Chemokine Gradient Formation [O] . Dimitris I. Kalogiros, Matthew J. Russell, Willy V. Bonneuil, -1

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7. New Bayesian inference method using two steps of Markov chain Monte Carlo and its application to shock tube experiment data of Furan oxidation [O] . Kim Daesang, El Gharamti Iman, Bisetti Fabrizio, 2016

机译：马尔可夫链蒙特卡罗两步法的新贝叶斯推理方法及其在呋喃氧化反应激波实验数据中的应用

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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