The structure of cool flame fronts of pentane, iso-pentane and their mixture

Мансуров, З. А.; Мироненко, А. В.; Bodykov, D. U.; Rakhimetkaliev, K. N.; Westbrook, C.K.

doi:10.1007/s11630-000-0079-x

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“…There are several useful studies of the low-temperature chemistry of several kinds of alkanes up to C16 available in the literature. − ,, A wide variety of experiments including shock-tube, RCM, jet stirred reactor, counter-flow flame, and others have played important roles on validating these models to achieve good agreement with the experimental results. − Therefore, it would be a reasonable idea to combine high-temperature chemistry based on alcohol models and low-temperature chemistry based on alkane models in order to develop a higher alcohol model like isopentanol. However, such a combined model would still only reproduce autoignition delays for high temperatures, and improperly predict the behavior of higher alcohols at low temperature.…”

Section: Detailed Chemical Kinetic Modelmentioning

confidence: 99%

Development of Isopentanol Reaction Mechanism Reproducing Autoignition Character at High and Low Temperatures

et al. 2012

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Isopentanol is one of a range of next-generation biofuels that can be produced by advanced biochemical production routes (i.e., genetically engineered metabolic pathways). Isopentanol is a C5 branched alcohol and is also called 3-methyl-1-butanol. In comparison with the most frequently studied ethanol, the molecular structure of isopentanol has a longer carbon chain and includes a methyl branch. The volumetric energy density of isopentanol is over 30% higher than ethanol. Therefore, isopentanol has the capability to be a better alternative than ethanol to gasoline. In this study, a detailed chemical kinetic model for isopentanol has been developed focusing on autoignition characteristics over a wide range of temperatures. The isopentanol model developed in this study includes high- and low-temperature chemistry. In the isopentanol model, high-temperature chemistry is based on a reaction model for butanol isomers whose reaction paths are quite similar to isopentanol. The low-temperature chemistry is based on a reaction model for isooctane which is a branched molecular structure similar to isopentanol. The model includes a new reaction mechanism for a concerted HO2 elimination, a process recently examined by da Silva et al. for ethanol (J. Phys. Chem. A 2009, 113, 8923). In addition, important reaction mechanisms relevant to low-temperature chemistry were considered in this model. The authors conducted experiments with a shock-tube and a rapid compression machine to evaluate and improve accuracies of this model. The experiments were carried out over a wide range of temperatures, pressures, and equivalence ratios (652–1457 K, 0.7–2.3 MPa, and 0.5–2.0, respectively). Excellent agreement between model calculations and experimental data was achieved under most conditions. Therefore, it is believed that the isopentanol model developed in this study is useful for prediction and analysis of combustion performance involving autoignition processes such as a homogeneous charge compression ignition.

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