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dc.contributor.authorHantouche, Mireille
dc.contributor.authorSarathy, Mani
dc.contributor.authorKnio, Omar
dc.date.accessioned2020-09-20T11:52:07Z
dc.date.available2020-09-20T11:52:07Z
dc.date.issued2020-09-14
dc.date.submitted2020-06-30
dc.identifier.citationHantouche, M., Sarathy, S. M., & Knio, O. M. (2020). Global sensitivity analysis of n-butanol ignition delay times to thermodynamics class and rate rule parameters. Combustion and Flame, 222, 355–369. doi:10.1016/j.combustflame.2020.09.002
dc.identifier.issn1556-2921
dc.identifier.issn0010-2180
dc.identifier.doi10.1016/j.combustflame.2020.09.002
dc.identifier.urihttp://hdl.handle.net/10754/665238
dc.description.abstractWe study the variability in the ignition delay time, τign, of n-butanol due to uncertainty in the enthalpies and entropies of the fuel and fuel radicals. A stoichiometric mixture reacting adiabatically at constant volume is considered, over a range of initial temperatures (700–1000 K) and pressures (10–80 bar). We develop a thermodynamic class approach to account for the variability in the thermodynamic properties of species of interest, and to define associated uncertainty ranges. To gain insight into the impact of the variability of the thermodynamic properties of individual species, a brute force sensitivity analysis is first performed. The results show that large variations in τign are mainly due to perturbations in the enthalpies of six species belonging to two thermodynamic classes. A refined 1D analysis is then conducted of the uncertain enthalpies and entropies of these six species. In particular, a complex, nonmonotonic dependence of τign on species enthalpies is observed, highlighting potential limitations in extrapolating local sensitivity results. The 1D analysis also shows that uncertainties in species entropies have a weaker impact on the variability in τign than the species enthalpies. A global sensitivity analysis of the impact of thermodynamic class uncertainties is then performed, namely using surrogates constructed using an adaptive pseudo-spectral method. The results indicate that the variability of τign is dominated by uncertainties in the classes associated with peroxy and hydroperoxide radicals. Lastly, we perform a combined sensitivity analysis of uncertainty in kinetic rates and thermodynamic properties. In particular, the results indicate that uncertainties in thermodynamic properties can induce variabilities in ignition delay time that are as large as those associated with kinetic rate uncertainties.
dc.description.sponsorshipThe research reported in this publication was supported by King Abdullah University of Science and Technology (KAUST). The authors are grateful to Shimaa Gamil for helpful discussions.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0010218020303862
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, [222, , (2020-09-14)] DOI: 10.1016/j.combustflame.2020.09.002 . © 2020. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleGlobal sensitivity analysis of n-butanol ignition delay times to thermodynamics class and rate rule parameters
dc.typeArticle
dc.contributor.departmentApplied Mathematics and Computational Science Program
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Pyrolysis Chemistry (CPC) Group
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalCombustion and Flame
dc.eprint.versionPost-print
dc.identifier.volume222
dc.identifier.pages355-369
kaust.personHantouche, Mireille
kaust.personSarathy, Mani
kaust.personKnio, Omar
dc.date.accepted2020-09-03
dc.identifier.eid2-s2.0-85090849438
refterms.dateFOA2020-09-21T05:56:19Z
dc.date.published-online2020-09-14
dc.date.published-print2020-12


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