文献类型：期刊文献

英文题名：Statistical Analysis on Rate Parameters of the H2-O2 Reaction System

作者：Yang, Xueliang[1];Shen, Xiaobo[2];Zhao, Peng[3];Law, Chung K.[1]

机构：[1]Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA;[2]East China Univ Sci & Technol, Sch Resources & Environm Engn, Shanghai 200237, Peoples R China;[3]Univ Tennessee, UT Space Inst, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37388 USA

年份：2021

卷号：125

期号：47

起止页码：10223

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20214811233363);WOS:【SCI-EXPANDED(收录号:WOS:000727425100011)】；

基金：This research was sponsored in part through a grant to Princeton University by the Air Force Office of Scientific Research (AFOSR) under the technical monitoring of Dr. Mitat Birkan. X.Y. acknowledges the sponsorship of MPG for his research visits to Princeton University. The participations of X.S. and P.Z. were supported by their respective institutions. Comments from Professor Henry Curran from NUI Galway are very much appreciated. The authors also acknowledge the contribution on the Troe formula fitting by Albert Wang, a high school student, during his summer internship at Princeton University.

语种：英文

外文关键词：Reaction intermediates - Shock tubes - Chemical analysis - Sensitivity analysis - Reaction rates - Uncertainty analysis

摘要：Quantitative rate determination of elementary reactions is a major task in the study of chemical kinetics. To ensure the fidelity of their determination, progressively tightened constraints need to be placed on their measurement, especially with the development of various notable experimental techniques. However, the evaluation of reaction rates and their uncertainties is frequently conducted with substantial subjectivity due to data source, thermodynamic conditions, sampling range, and sparsity. To reduce the extent of biased rate evaluation, we propose herein an approach of uncertainty-weighted statistical analysis, utilizing weighted average, and weighted least-square regression in statistical inference. Based on the backbone H-2/O-2 chemistry, rate data for each elementary reaction are collected from the time-history profile in shock tube experiments and high-level theoretical calculations, with their assigned weight inversely depending on uncertainty, which would overall avoid subjective assessments and provide more accurate rate evaluation. Aided by sensitivity analysis, the rates of a few key reactions are further constrained in the less investigated low-to intermediate-temperature conditions using high-fidelity flow reactor data. Good performance of the constructed mechanism is confirmed with validation against the target of the high-fidelity flow reactor data. This study demonstrates a systematic approach for reaction rate evaluation and uncertainty quantification.