Experimental and Modeling Study of the Kinetics of Oxidation of Butanol−<i>n-</i>Heptane Mixtures in a Jet-stirred Reactor

The kinetics of oxidation of 1-butanol/<i>n-</i>heptane mixtures (20/80 and 50/50 in mol) was studied experimentally using a fused silica jet-stirred reactor. The experiments were performed in the temperature range 530−1070 K, at 10 atm, at two equivalence ratios (0.5 and 1), and with an initial fuel concentration of 750 ppm. A kinetic modeling was performed using reaction mechanisms resulting from the merging of validated kinetic schemes for the oxidation of the components of the present mixtures (<i>n-</i>heptane and butanol). Good agreement between the experimental results and the computations was observed under the present conditions when using detailed chemistry, whereas using semidetailed chemistry yielded a less-accurate prediction of the fuel oxidation kinetics

Experimental and Modeling Study of the Kinetics of Oxidation of Ethanol−Gasoline Surrogate Mixtures (E85 Surrogate) in a Jet-Stirred Reactor

The kinetics of oxidation of ethanol−gasoline surrogate mixtures (85−15 vol %) was studied using a fused silica jet-stirred reactor. One representative of each class constituting E85 gasoline was selected. These constituents were iso-octane, toluene, 1-hexene, and ethanol. The experiments were performed in the temperature range of 770−1220 K, at 10 atm, at four equivalence ratios (0.3, 0.6, 1, and 2), and with an initial fuel concentration of 0.2 mol %. A detailed kinetic scheme resulting from the merging of validated kinetic schemes for the oxidation of the components of the present E85 surrogate (gasoline surrogate and ethanol) was used. Good agreement between the experimental results and the computations was observed under the present JSR conditions

Experimental and Detailed Kinetic Modeling Study of Isoamyl Alcohol (Isopentanol) Oxidation in a Jet-Stirred Reactor at Elevated Pressure

Isoamyl alcohol (isopentanol or 3-methylbutan-1-ol) that can be biologically produced is among the possible alcohols usable as an alternative fuel in internal combustion engines. It has a higher energy density than smaller alcohols (ca. 28.5 MJ/L, as compared to ca. 21 MJ/L for ethanol and 27 MJ/L for 1-butanol). It is less hydroscopic than ethanol and mixes better with hydrocarbons. To better understand the combustion characteristics of that alcohol, new experimental data were obtained for its kinetics of oxidation in a jet-stirred reactor (JSR). Concentration profiles of stable species were measured in a JSR at 10 atm over a range of equivalence ratios (0.35−4) and temperatures (530−1220 K). The oxidation of isopentanol was modeled using an extended detailed chemical kinetic reaction mechanism (2170 reactions involving 419 species) derived from a previously proposed scheme for the oxidation of a variety of fuels. The proposed mechanism shows good agreement with the present experimental data. Reaction path and sensitivity analyses were conducted for interpreting the results

Detailed Kinetic Mechanism for the Oxidation of Vegetable Oil Methyl Esters: New Evidence from Methyl Heptanoate

The oxidation of methyl heptanoate was studied experimentally in a jet-stirred reactor at 10 atm and a constant residence time of 0.7 s, over the temperature range 550−1150 K, and for fuel-lean to fuel-rich conditions. Concentration profiles of reactants, stable intermediates, and final products were obtained by sonic probe sampling followed by online GC and FTIR and off-line GC analyses. As previously shown for methyl hexanoate (Dayma, G.; Gail, S.; Dagaut, P. <i>Energy Fuels</i> <b>2008</b>, <i>22</i>, 1469-1479), the oxidation of methyl heptanoate under these conditions showed the well-known three regimes of oxidation observed for large hydrocarbons, namely, cool flame, negative temperature coefficient, and high temperature oxidation. The detailed chemical kinetic reaction mechanism built to model the oxidation of methyl heptanoate is an extended and revisited version of that previously developed for methyl hexanoate. This mechanism now involves 1087 species and 4592 reversible reactions. It was validated by comparing the present experimental results to the simulations. The main reaction pathways involved in methyl heptanoate oxidation were delineated computing the rates of formation and consumption of every species. Kinetic rate constants are proposed to model the oxidation of methyl esters

Experimental and Detailed Kinetic Modeling Study of Isoamyl Alcohol (Isopentanol) Oxidation in a Jet-Stirred Reactor at Elevated Pressure

Isoamyl alcohol (isopentanol or 3-methylbutan-1-ol) that can be biologically produced is among the possible alcohols usable as an alternative fuel in internal combustion engines. It has a higher energy density than smaller alcohols (ca. 28.5 MJ/L, as compared to ca. 21 MJ/L for ethanol and 27 MJ/L for 1-butanol). It is less hydroscopic than ethanol and mixes better with hydrocarbons. To better understand the combustion characteristics of that alcohol, new experimental data were obtained for its kinetics of oxidation in a jet-stirred reactor (JSR). Concentration profiles of stable species were measured in a JSR at 10 atm over a range of equivalence ratios (0.35−4) and temperatures (530−1220 K). The oxidation of isopentanol was modeled using an extended detailed chemical kinetic reaction mechanism (2170 reactions involving 419 species) derived from a previously proposed scheme for the oxidation of a variety of fuels. The proposed mechanism shows good agreement with the present experimental data. Reaction path and sensitivity analyses were conducted for interpreting the results

Experimental and Detailed Kinetic Modeling Study of Isoamyl Alcohol (Isopentanol) Oxidation in a Jet-Stirred Reactor at Elevated Pressure

Isoamyl alcohol (isopentanol or 3-methylbutan-1-ol) that can be biologically produced is among the possible alcohols usable as an alternative fuel in internal combustion engines. It has a higher energy density than smaller alcohols (ca. 28.5 MJ/L, as compared to ca. 21 MJ/L for ethanol and 27 MJ/L for 1-butanol). It is less hydroscopic than ethanol and mixes better with hydrocarbons. To better understand the combustion characteristics of that alcohol, new experimental data were obtained for its kinetics of oxidation in a jet-stirred reactor (JSR). Concentration profiles of stable species were measured in a JSR at 10 atm over a range of equivalence ratios (0.35−4) and temperatures (530−1220 K). The oxidation of isopentanol was modeled using an extended detailed chemical kinetic reaction mechanism (2170 reactions involving 419 species) derived from a previously proposed scheme for the oxidation of a variety of fuels. The proposed mechanism shows good agreement with the present experimental data. Reaction path and sensitivity analyses were conducted for interpreting the results

Experimental and Modeling Study of the Kinetics of Oxidation of Methanol−Gasoline Surrogate Mixtures (M85 Surrogate) in a Jet-Stirred Reactor

A fused silica jet-stirred reactor (JSR) was used to study the kinetics of oxidation of M85 surrogate mixtures, i.e., methanol/surrogate gasoline (85/15 vol %). One representative of each chemical class constituting M85 was selected: iso-octane, toluene, 1-hexene, and methanol. The experiments were performed in the temperature range of 770−1140 K, at 10 atm, at four equivalence ratios covering fuel-lean to fuel-rich conditions (0.35, 0.6, 1, and 2) and with an initial fuel concentration of 0.4 mol %. Mole fraction profiles of reactants, stable intermediates, and final products were measured via sonic probe sampling followed by Fourier transform infrared spectrometry (FTIR) and gas chromatography (GC) analyses. A detailed chemical kinetic reaction mechanism resulting from the merging of validated kinetic schemes for the oxidation of the components of the present M85 surrogate (gasoline surrogate and methanol) was used. Good agreement between the experimental results and the computations was observed under the present JSR conditions

New insights into oxygenated biofuels oxidation: Experimental and kinetic modeling studies

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