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Statements

Subject Item
n2:RIV%2F61989100%3A27200%2F14%3A86092878%21RIV15-MSM-27200___
rdf:type
n6:Vysledek skos:Concept
dcterms:description
A global uncertainty analysis is performed for three current mechanisms describing the low-temperature oxidation of dimethyl ether (Aramco Mech 1.3, Metcalfe et al., Int J Chem Kinet 2013, 45, 638-675; Zheng et al., Proc Combust Inst 2005, 30, 1101-1109; Liu et al., Combust Flame 2013, 160, 2654-2668) with application to simulations of species concentrations (CH2O, H2O2, CH3OCHO) corresponding to existing data from an atmospheric pressure flow reactor and high-pressure ignition delays. When incorporating uncertainties in reaction rates within a global sampling approach, the distributions of predicted targets can span several orders of magnitude. The experimental profiles, however, fall within the predictive uncertainty limits. A variance-based sensitivity analysis is then undertaken using high dimensional model representations. The main contributions to predictive uncertainties come from the CH3OCH2+ O-2 system, with isomerization, propagation, chain-branching, secondary OH formation, and peroxy-peroxy reactions all playing a role. The response surface describing the relationship between sampled reaction rates and predicted outputs is complex in all cases. Higher order interactions between parameters contribute significantly to output variance, and no single reaction channel dominates for any of the conditions studied. Sensitivity scatter plots illustrate that many different parameter combinations could lead to good agreement with specific sets of experimental data. The Aramco scheme is then updated based on data from a recent study by Eskola et al. (J Phys Chem A, in press), which presents quite different temperature and pressure dependencies for the rates of CH3OCH2O2 CH2OCH2O2H and CH2OCH2O2H OH+2CH(2)O compared with currently used values and includes well skipping channels. A global uncertainty analysis is performed for three current mechanisms describing the low-temperature oxidation of dimethyl ether (Aramco Mech 1.3, Metcalfe et al., Int J Chem Kinet 2013, 45, 638-675; Zheng et al., Proc Combust Inst 2005, 30, 1101-1109; Liu et al., Combust Flame 2013, 160, 2654-2668) with application to simulations of species concentrations (CH2O, H2O2, CH3OCHO) corresponding to existing data from an atmospheric pressure flow reactor and high-pressure ignition delays. When incorporating uncertainties in reaction rates within a global sampling approach, the distributions of predicted targets can span several orders of magnitude. The experimental profiles, however, fall within the predictive uncertainty limits. A variance-based sensitivity analysis is then undertaken using high dimensional model representations. The main contributions to predictive uncertainties come from the CH3OCH2+ O-2 system, with isomerization, propagation, chain-branching, secondary OH formation, and peroxy-peroxy reactions all playing a role. The response surface describing the relationship between sampled reaction rates and predicted outputs is complex in all cases. Higher order interactions between parameters contribute significantly to output variance, and no single reaction channel dominates for any of the conditions studied. Sensitivity scatter plots illustrate that many different parameter combinations could lead to good agreement with specific sets of experimental data. The Aramco scheme is then updated based on data from a recent study by Eskola et al. (J Phys Chem A, in press), which presents quite different temperature and pressure dependencies for the rates of CH3OCH2O2 CH2OCH2O2H and CH2OCH2O2H OH+2CH(2)O compared with currently used values and includes well skipping channels.
dcterms:title
Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation
skos:prefLabel
Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation
skos:notation
RIV/61989100:27200/14:86092878!RIV15-MSM-27200___
n4:aktivita
n13:V
n4:aktivity
V
n4:cisloPeriodika
11
n4:dodaniDat
n8:2015
n4:domaciTvurceVysledku
n15:1722840 n15:7903820
n4:druhVysledku
n17:J
n4:duvernostUdaju
n16:S
n4:entitaPredkladatele
n14:predkladatel
n4:idSjednocenehoVysledku
15331
n4:idVysledku
RIV/61989100:27200/14:86092878
n4:jazykVysledku
n12:eng
n4:klicovaSlova
INTERMEDIATE; QUANTIFICATION; IGNITION; CHEMISTRY; RS-HDMR; ELEVATED PRESSURES; ATMOSPHERIC-PRESSURE; MODEL REPRESENTATIONS; KINETIC-DATA; RAPID COMPRESSION MACHINE
n4:klicoveSlovo
n5:ATMOSPHERIC-PRESSURE n5:CHEMISTRY n5:KINETIC-DATA n5:RAPID%20COMPRESSION%20MACHINE n5:MODEL%20REPRESENTATIONS n5:RS-HDMR n5:QUANTIFICATION n5:IGNITION n5:ELEVATED%20PRESSURES n5:INTERMEDIATE
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[5A71B9EF8065]
n4:nazevZdroje
International Journal of Chemical Kinetics
n4:obor
n10:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
5
n4:rokUplatneniVysledku
n8:2014
n4:svazekPeriodika
46
n4:tvurceVysledku
Tomlin, Alison S. Vašinek, Michal Dlabka, Jakub Nevrlý, Václav Agbro, Edirin
n4:wos
000342745300002
s:issn
0538-8066
s:numberOfPages
21
n9:doi
10.1002/kin.20877
n18:organizacniJednotka
27200