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An experimental and modeling study of the oxidation of two branched aldehydes in a jet-stirred reactor: 2-methylbutanal and 3-methylbutanal Zeynep Serinyel, Casimir Togbé, Guillaume Dayma, and Philippe Dagaut Energy Fuels, Just Accepted Manuscript • DOI: 10.1021/acs.energyfuels.6b03053 • Publication Date (Web): 01 Feb 2017 Downloaded from http://pubs.acs.org on February 7, 2017
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An experimental and modeling study of the oxidation of two branched aldehydes in a jet-stirred reactor: 2-methylbutanal and 3-methylbutanal
Zeynep Serinyel1,2, Casimir Togbé1, Guillaume Dayma1,2, Philippe Dagaut1
1
CNRS–ICARE, 1C Avenue de la Recherche Scientifique, 45071 Orléans cedex 2, France
Université d’Orléans, Collegium Sciences et Techniques, 1 rue de Chartres, 45067 Orléans cedex 2, France 2
Corresponding author: Zeynep Serinyel, PhD Institut de Combustion Aérothermique Réactivité et Environnement Université d’Orléans 1C avenue de la Recherche Scientifique 45071 Orléans cedex 2 FRANCE Tel : +33 2 38 25 77 77 e-mail :
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An experimental and modeling study of the oxidation of two branched aldehydes in a jet-stirred reactor: 2-methylbutanal and 3-methylbutanal
Abstract Aldehydes, especially formaldehyde and acetaldehyde, are common intermediates in the oxidation of many hydrocarbons and biofuels. Alcohols are known to produce important quantities of aldehydes. This paper describes the oxidation of 2-methylbutanal and 3methylbutanal (iso-pentanal) at both low and high temperatures. The former aldehyde is a main intermediate in 2-methylbutanol oxidation while the latter in iso-pentanol oxidation. Experiments were conducted in a jet-stirred reactor (JSR) at a pressure of 10 atm, for equivalence ratios of 0.35, 0.5, 1, 2 and 4 and over the temperature range 500–1200 K. The mean residence time was kept constant (700 ms). Concentration profiles of stable species were measured using gas chromatography and Fourier-transform infrared spectroscopy. A detailed chemical kinetic mechanism including oxidation of various hydrocarbon and oxygenated fuels was extended to include the oxidation chemistry of both aldehydes; the resulting mechanism was used to simulate the present experiments. Both aldehydes showed negative temperature coefficient behavior in lean mixtures mainly due to the production of sec- and iso-butyl radicals from 2- and 3-methylpentanal oxidation, respectively.
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1. Introduction Given the ongoing worldwide energy demand and non-sustainable character of fossil fuels, biofuels have recently been given a lot of interest. Among these biofuels and more recently, higher molecular weight alcohols have received attention due to their higher density and better solubility in gasoline. Aldehydes have been identified as important intermediates in the oxidation of many hydrocarbons since early oxidation studies
1-3
, from the smallest
(formaldehyde) to n-butanal. Actually, linear aldehydes (C≥3) have been the subject of many kinetic studies involving detailed speciation so far. Propanal and n-butanal oxidations were investigated both in jet stirred reactor and in laminar premixed flames 4-6 where Veloo and coworkers observed low-temperature reactivity for n-butanal 6. Lifshitz et al. 7studied propanal thermal decomposition in a shock tube, Pelucchi et al. 8 performed a detailed experimental and kinetic modeling study on the oxidation and pyrolysis of linear aldehydes from C3 (propanal) to C5 (pentanal). More recently Rodriguez et al. 9 studied the oxidation of n-hexanal in a jetstirred reactor at atmospheric pressure for fuel-lean stoichiometric and fuel-rich mixtures; they observed low-temperature reactivity at all equivalence ratios. Ignition delay times were measured behind reflected shocks for propanal and n-butanal
10-12
as well as for acrolein
13
which is an unsaturated aldehyde resulting from the oxidation of many hydrocarbon and oxygenated fuels. Wang and co-workers
14, 15
used a shock tube in order to measure the total
rate constant of hydrogen abstraction reaction by OH radicals for several aldehydes, including iso-pentanal, at high temperatures. A thermal decomposition study was performed by RosadoReyes and Tsang 16 for 2-methylbutanal in a shock tube between 1075 and 1250 K, where they identified five reaction channels. Da Silva and Bozelli 17 performed a theoretical study in order to determine enthalpies of formation of linear aldehydes (from C2 to C7) and their radicals as well as the bond dissociation energies associated with them at CBS-APNO level of theory, they reported the aldehydic C–H bond as the weakest. 3 ACS Paragon Plus Environment
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Recent detailed oxidation studies involving higher molecular weight alcohol reported the presence of branched pentanal isomers, namely 2- and 3-methylbutanal (iso-pentanal) formed during oxidation of 2- and 3-methylbutanol, respectively 18-20. Oxidation characteristics of this chemical class are therefore important for a good understanding of alcohols oxidation. As far as branched aldehydes are concerned, iso-butanal was studied by Veloo et al. 6 in a jet stirred reactor and in counterflow flames for laminar flame speed determination, and also by Zhang et al
21
behind reflected shock waves. However, to our knowledge no experimental oxidation
studies exist on branched C5 aldehydes. This study intends primarily to investigate the oxidation of 2- and 3-methylbutanal in a jet stirred reactor and analyze reaction paths via a detailed kinetic mechanism. Experimental results suggested formation of sec-butyl and iso-butyl for the oxidation of 2-methybutanal and 3-methylbutanal respectively. These butyl radicals via addition to molecular oxygen and subsequent low temperature reactions are also responsible for the negative temperature coefficient (NTC) behavior observed for both fuels.
2. Experimental The jet stirred reactor experimental setup used here has been described earlier
22, 23
. The
reactor consists of a 4 cm diameter fused silica sphere (42 cm3) equipped with four nozzles of 1 mm i.d.. Prior to the injectors, the reactants were diluted with nitrogen (butal2m-a+h2o c4h92o2c4h82ooh4j h2o2(+M)2oh(+M) butal2m+oh=>butal2m-4+h2o c4h82ooh4j+o2but2ooh4o2 butal2m+ho2=>butal2m-a+h2o2
0.1
-0.15
0.2
-0.1
-0.05
0
0.05
Sensitivity coefficient
Figure 14. Sensitivity analysis for fuel, (a) iso-pentanal and (b) 2-methylbutanal at = 0.5, T = 700K These analyses confirm the importance of iso- and sec-butyl low temperature chemistry in the low temperature oxidation of these aldehydes. In iso-pentanal oxidation, isomerization reaction of the isobutylperoxy radical to t-isobutylhydroperoxy radical is the most reactivity inhibiting one given that this QOOH radical mainly yields iso-butene, a stable intermediate. Similarly, formation of 1- or 2-butene from the sec-butylperoxy radical is sensitive in the low-temperature reactivity of 2-methylbutanal. On the other hand, isomerization of the sec-butylperoxy radical to CH2CH2CH(OOH)CH3 radical further leads to chain branching pathways promoting reactivity. In fact, for both fuels, reactions or pathways towards the formation of either 1-, 2- or iso-butene are inhibiting fuel reactivity, which highlights the importance of the C4 low temperature chemistry in understanding the low temperature reactivity of these aldehydes. Although not shown in this figure, at higher temperatures sensitive reactions involve rather fuelrelated ones. At these temperatures iso- and sec-butyl radicals formed via aldehydic fuel radicals go through C–C beta scission and form mainly propene and methyl radical, or alternatively form butene molecule by C–H scission.
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5. Concluding remarks Both low- and high-temperature oxidation of two branched C5 aldehydes is investigated in a jet stirred reactor at 10 atm, for equivalence ratios 0.35 < < 4 and between 530 and 1100 K. Depending on the position of the methyl group, different reaction intermediates were observed during oxidation. Both fuels showed low-temperature reactivity, iso-pentanal showing higher conversion than 2-methylbutanal in this region. Under jet-stirred reactor conditions both fuels are consumed mainly by hydrogen abstraction reactions on the weakest C–H bond, which is the aldehydic one. Decomposition of the aldehydic fuel radical (→ CO + alkyl radical) produces sC4H9 and iC4H9 radicals in 2-methylbutanal and iso-pentanal oxidation, respectively. Abundance of butyl radicals triggers low temperature oxidation chemistry and brings additional complexity to the system. A similar observation was also made by Pelucchi et al
38
in their
recent study where they compare reactivities of alkanes and aldehydes. This study highlights the importance of the low temperature chemistry of alkyl radicals in the understanding of not only alkanes but also aldehydes oxidation. Comparison of various sets of rate constants available in the literature involving alkane low temperature chemistry is beyond the scope of this study. However, further low-temperature speciation studies of fuels or mixture of fuels capable of producing these alkyl radicals will certainly be beneficial in order to constrain this part of the kinetic mechanisms. Moreover, theoretical studies would be needed investigating low-temperature reactions of aldehydes and site-specific rate constants of important Habstraction reactions. Otherwise, analogies made with similar reactions have to be made resulting in larger uncertainties.
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Acknowledgements The research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Program (FP7/2007-2013) / ERC grant agreement n° 291049 − 2G-CSafe.
Supporting information Kinetic mechanism and thermochemistry
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