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Accurate high-temperature reaction networks for alternative fuels: butanol isomers

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Abstract
Oxygenated hydrocarbons, particularly alcohol compounds, are being studied extensively as alternatives and additives to conventional fuels due to their propensity of decreasing soot formation and improving the octane number of gasoline. However, oxygenated fuels also increase the production of toxic byproducts, such as formaldehyde. To gain a better understanding of the oxygenated functional group's influence on combustion properties-e.g., ignition delay at temperatures above the negative temperature coefficient regime, and the rate of benzene production, which is the common precursor to soot formation-a detailed pressure-dependent reaction network for n-butanol, sec-butanol, and tert-butanol consisting of 281 species and 3608 reactions is presented. The reaction network is validated against shock tube ignition delays and doped methane flame concentration profiles reported previously in the literature, in addition to newly acquired pyrolysis data. Good agreement between simulated and experimental data is achieved in all cases. Flux and sensitivity analyses for each set of experiments have been performed, and high-pressure-limit reaction rate coefficients for important pathways, e.g., the dehydration reactions of the butanol isomers, have been computed using statistical mechanics and quantum chemistry. The different alcohol decomposition pathways, i.e., the pathways from primary, secondary, and tertiary alcohols, are discussed. Furthermore, comparisons between ethanol and n-butanol, two primary alcohols, are presented, as they relate to ignition delay.
Keywords
MASTER EQUATION, NONPOLAR GASES, STEAM CRACKING, MODEL CHEMISTRY, KPA PARTIAL-PRESSURE, COMPLETE BASIS-SET, HYDROCARBON GROWTH-PROCESSES, SHOCK-TUBE, 303.15 K, OXIDATION

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Chicago
Van Geem, Kevin, Steven Pyl, Guy Marin, Michael R Harper, and William H Green. 2010. “Accurate High-temperature Reaction Networks for Alternative Fuels: Butanol Isomers.” Industrial & Engineering Chemistry Research 49 (21): 10399–10420.
APA
Van Geem, K., Pyl, S., Marin, G., Harper, M. R., & Green, W. H. (2010). Accurate high-temperature reaction networks for alternative fuels: butanol isomers. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49(21), 10399–10420. Presented at the 21st International Symposium on Chemical Reaction Engineering (ISCRE 21).
Vancouver
1.
Van Geem K, Pyl S, Marin G, Harper MR, Green WH. Accurate high-temperature reaction networks for alternative fuels: butanol isomers. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 2010;49(21):10399–420.
MLA
Van Geem, Kevin, Steven Pyl, Guy Marin, et al. “Accurate High-temperature Reaction Networks for Alternative Fuels: Butanol Isomers.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 49.21 (2010): 10399–10420. Print.
@article{1097517,
  abstract     = {Oxygenated hydrocarbons, particularly alcohol compounds, are being studied extensively as alternatives and additives to conventional fuels due to their propensity of decreasing soot formation and improving the octane number of gasoline. However, oxygenated fuels also increase the production of toxic byproducts, such as formaldehyde. To gain a better understanding of the oxygenated functional group's influence on combustion properties-e.g., ignition delay at temperatures above the negative temperature coefficient regime, and the rate of benzene production, which is the common precursor to soot formation-a detailed pressure-dependent reaction network for n-butanol, sec-butanol, and tert-butanol consisting of 281 species and 3608 reactions is presented. The reaction network is validated against shock tube ignition delays and doped methane flame concentration profiles reported previously in the literature, in addition to newly acquired pyrolysis data. Good agreement between simulated and experimental data is achieved in all cases. Flux and sensitivity analyses for each set of experiments have been performed, and high-pressure-limit reaction rate coefficients for important pathways, e.g., the dehydration reactions of the butanol isomers, have been computed using statistical mechanics and quantum chemistry. The different alcohol decomposition pathways, i.e., the pathways from primary, secondary, and tertiary alcohols, are discussed. Furthermore, comparisons between ethanol and n-butanol, two primary alcohols, are presented, as they relate to ignition delay.},
  author       = {Van Geem, Kevin and Pyl, Steven and Marin, Guy and Harper, Michael R and Green, William H},
  issn         = {0888-5885},
  journal      = {INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH},
  keyword      = {MASTER EQUATION,NONPOLAR GASES,STEAM CRACKING,MODEL CHEMISTRY,KPA PARTIAL-PRESSURE,COMPLETE BASIS-SET,HYDROCARBON GROWTH-PROCESSES,SHOCK-TUBE,303.15 K,OXIDATION},
  language     = {eng},
  location     = {Philadelphia, PA, USA},
  number       = {21},
  pages        = {10399--10420},
  title        = {Accurate high-temperature reaction networks for alternative fuels: butanol isomers},
  url          = {http://dx.doi.org/10.1021/ie1005349},
  volume       = {49},
  year         = {2010},
}

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