AuthorsHeufer, Karl Alexander
Curran, Henry J.
Westbrook, Charles K.
Pitz, William J.
KAUST DepartmentChemical Engineering Program
Clean Combustion Research Center
Combustion and Pyrolysis Chemistry (CPC) Group
Physical Science and Engineering (PSE) Division
Online Publication Date2012-10-18
Print Publication Date2012-11-15
Permanent link to this recordhttp://hdl.handle.net/10754/564620
MetadataShow full item record
AbstractTo help overcome the world's dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 2012 American Chemical Society.
CitationHeufer, K. A., Sarathy, S. M., Curran, H. J., Davis, A. C., Westbrook, C. K., & Pitz, W. J. (2012). Detailed Kinetic Modeling Study of n-Pentanol Oxidation. Energy & Fuels, 26(11), 6678–6685. doi:10.1021/ef3012596
SponsorsThe work performed at the Clean Combustion Research Center acknowledges research funding from the King Abdullah University of Science and Technology. The work performed at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.
PublisherAmerican Chemical Society (ACS)
JournalEnergy & Fuels