26 research outputs found
An experimental and kinetic modelling study of the oxidation of the four isomers of butanol
Butanol, an alcohol which can be produced from biomass sources, has received
recent interest as an alternative to gasoline for use in spark ignition engines
and as a possible blending compound with fossil diesel or biodiesel. Therefore,
the autoignition of the four isomers of butanol (1-butanol, 2-butanol,
iso-butanol, and tert-butanol) has been experimentally studied at high
temperatures in a shock tube and a kinetic mechanism for description of their
high-temperature oxidation has been developed. Ignition delay times for
butanol/oxygen/argon mixtures have been measured behind reflected shock waves
at temperatures and pressures ranging from approximately 1200 to 1800 K and 1
to 4 bar. Electronically excited OH emission and pressure measurements were
used to determine ignition delay times. A detailed kinetic mechanism has been
developed to describe the oxidation of the butanol isomers and validated by
comparison to the shock tube measurements. Reaction flux and sensitivity
analysis indicate that the consumption of 1 butanol and iso-butanol, the most
reactive isomers, takes place primarily by H-atom abstraction resulting in the
formation of radicals, the decomposition of which yields highly reactive
branching agents, H-atoms and OH radicals. Conversely, the consumption of tert
butanol and 2-butanol, the least reactive isomers, takes place primarily via
dehydration, resulting in the formation of alkenes, which lead to resonance
stabilized radicals with very low reactivity. To our knowledge, the ignition
delay measurements and oxidation mechanism presented here for 2-butanol,
iso-butanol, and tert butanol are the first of their kind.
An efficient error-propagation-based reduction method for large chemical kinetic mechanisms
An automatic chemical lumping method for the reduction of large chemical kinetic mechanisms
Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors
This article presents a chemical mechanism for the high temperature combustion of a wide range of hydrocarbon fuels ranging from methane to iso-octane. The emphasis is placed on developing an accurate model for the formation of soot precursors for realistic fuel surrogates for premixed and diffusion flames. Species like acetylene (C_2H_2), propyne (C_3H_4), propene (C_3H_6), and butadiene (C_4H_6) play a major role in the formation of soot as their decomposition leads to the production of radicals involved in the formation of Polycyclic Aromatic Hydrocarbons (PAH) and the further growth of soot particles. A chemical kinetic mechanism is developed to represent the combustion of these molecules and is validated against a series of experimental data sets including laminar burning velocities and ignition delay times. To correctly predict the formation of soot precursors from the combustion of engine relevant fuels, additional species should be considered. One normal alkane (n-heptane), one ramified alkane (iso-octane), and two aromatics (benzene and toluene) were chosen as chemical species representative of the components typically found in these fuels. A sub-mechanism for the combustion of these four species has been added, and the full mechanism has been further validated. Finally, the mechanism is supplemented with a sub-mechanism for the formation of larger PAH molecules up to cyclo[cd]pyrene. Laminar premixed and counterflow diffusion flames are simulated to assess the ability of the mechanism to predict the formation of soot precursors in flames. The final mechanism contains 149 species and 1651 reactions (forward and backward reactions counted separately). The mechanism is available with thermodynamic and transport properties as supplemental material