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dc.contributor.authorOlm, Carsten
dc.contributor.authorVarga, Tamás
dc.contributor.authorValkó, Éva
dc.contributor.authorCurran, Henry J.
dc.contributor.authorTurányi, Tamás
dc.date.accessioned2019-01-11T11:05:56Z
dc.date.issued2017-09-27
dc.identifier.citationOlm, Carsten, Varga, Tamás, Valkó, Éva, Curran, Henry J., & Turányi, Tamás. (2017). Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism. Combustion and Flame, 186, 45-64. doi: 10.1016/j.combustflame.2017.07.029en_IE
dc.identifier.issn1556-2921
dc.identifier.urihttp://hdl.handle.net/10379/14792
dc.description.abstractA detailed reaction mechanism for methanol combustion that is capable of describing ignition, flame propagation and species concentration profiles with high accuracy has been developed. Starting from a modified version of the methanol combustion mechanism of Li et al. (2007) and adopting the H-2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (2016), an optimization of 57 Arrhenius parameters of 17 important elementary reactions was performed, using several thousand indirect measurement data points, as well as direct and theoretical determinations of reaction rate coefficients as optimization targets. The final optimized mechanism was compared to 18 reaction mechanisms published in recent years, with respect to their accuracy in reproducing the available indirect experimental data for methanol and formaldehyde combustion. The utilized indirect measurement data, in total 24,900 data points in 265 datasets, include measurements of ignition delay times, laminar burning velocities and species profiles captured using a variety of experimental techniques. In addition to new best fit values for all rate parameters, the covariance matrix of the optimized parameters, which provides a quantitative description of the temperature-dependent ranges of uncertainty for the optimized rate coefficients, was calculated. These posterior uncertainty limits are much narrower than the prior limits in the temperature range for which experimental data are available. The uncertainty of the self-reaction of HO2 radicals and important H-atom abstraction reactions from the methanol molecule are discussed in detail. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.en_IE
dc.description.sponsorshipThe authors acknowledge the support of the Hungarian Scientific Research Fund OTKA (ERA Chemistry Grant NN100523). The helpful discussions with Prof. Christian Hasse, Prof. Frederick L. Dryer, Dr. Stephen J. Klippenstein, Dr. István Gy. Zsély and Dr. Tibor Nagy are greatly acknowledged. This work was facilitated by COST Action CM1404 (SMARTCATS). Carsten Olm thanks the German Academic Exchange Service (DAAD) and the Balassi Intézet/HSB for their financial support. The work of Tamás Varga was supported by the ÚNKP-16-3 New National Excellence Program of the Ministry Of Human Capacities.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherElsevieren_IE
dc.relation.ispartofCombustion And Flameen
dc.subjectMethanol combustionen_IE
dc.subjectFormaldehyde combustionen_IE
dc.subjectChemical kinetic mechanismsen_IE
dc.subjectMechanism optimizationen_IE
dc.subjectParameter uncertaintyen_IE
dc.subjectLAMINAR BURNING VELOCITIESen_IE
dc.subjectDETAILED KINETIC-MODELen_IE
dc.subjectCOMPUTER-SIMULATION TECHNIQUESen_IE
dc.subjectTEMPERATURE RATE CONSTANTSen_IE
dc.subjectHYDROGEN-ATOM ABSTRACTIONen_IE
dc.subjectJET-STIRRED REACTORen_IE
dc.subjectSHOCK-TUBEen_IE
dc.subjectHIGH-PRESSUREen_IE
dc.subjectGAS-PHASEen_IE
dc.subjectRATE COEFFICIENTSen_IE
dc.titleUncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanismen_IE
dc.typeArticleen_IE
dc.date.updated2019-01-08T11:13:33Z
dc.identifier.doi10.1016/j.combustflame.2017.07.029
dc.local.publishedsourcehttps://doi.org/10.1016/j.combustflame.2017.07.029en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funderHungarian Scientific Research Funden_IE
dc.contributor.funderEuropean Cooperation in Science and Technologyen_IE
dc.contributor.funderDeutscher Akademischer Austauschdiensten_IE
dc.description.embargo2019-09-27
dc.internal.rssid13386048
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedYes
dc.local.versionACCEPTED
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