Combustion and Flame, Vol.168, 296-309, 2016
A comprehensive experimental and kinetic modeling study of butanone
Through a large interdisciplinary approach the "Tailor Made Fuels from Biomass" (TMFB) cluster of excellence has been pursuing the identification of next generation biofuels. By first using chemical synthesis to procure suitable chemical components from biomass followed by initial screening experiments a large information database is compiled and can be used to guide fuel design. As a result of this method butanone has been identified as a particularly interesting target owing to its potential usage as a spark-ignition fuel, thanks to its impressive knock resistant properties. This has motivated this study to consider the fundamental combustion chemistry controlling its reactivity under engine relevant conditions. A detailed chemical kinetic model which includes both high- and low-temperature oxidation reaction pathways for butanone is developed. This model (PCFCbutanone_v1) is validated using the available experimental data from the literature (included as supplemental material) and newly measured data collected during the course of this study. Ignition delay times are measured using both a shock tube and a rapid compression machine. They are measured for phi = 1.0 butanoneiair mixtures covering a range of temperatures (8501280 K) and pressures (20 and 40 bar) that incorporates engine relevant conditions. In addition, laminar burning velocities for butanone are measured for a range of equivalence ratios (0.7-1.3) and pressures (1 and 5 bar), an important parameter considering the potential use of butanone within spark ignition engines. The new model also incorporates new quantum chemical calculations of the thermodynamic parameters for butanone and the low-temperature species associated with its oxidation. The thermodynamic parameters used in the model are necessary to calculate the reverse rate constants in the model making them important parameters, in particular in predicting the low-temperature ignition delay times presented here. Butanone shows no evidence of negative temperature coefficient behavior. However, inclusion of the low-temperature oxidation pathways is shown to be important to accurately predict the low-temperature ignition delay times of butanone. Of particular importance are the radical beta-scission and H(O) over dot(2) elimination reactions which are essential in accurately predicting the ignition delay times. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
Keywords:Butanone;Oxygenated biofuel;Chemical kinetic modeling;Ignition delay time;Laminar flame speeds