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Presentation
Chemical functional group descriptor for jet fuel surrogate
10th U.S. National Combustion Meeting (2017)
  • Sang Hee Won, University of South Carolina
  • Francis M. Haas, Rowan University
  • Stephen Dooley, University of Dublin, Trinity College
  • Frederick L. Dryer, Princeton University
Abstract
The global chemical characters of complex chemical fuel mixtures are explicitly determined by evaluating the abundances of chemical functional groups present within it rather by applying molecular species composition. Statistical analyses on the relationships of each chemical functional group and the chemical property targets of the fuel are rigorously developed. The results demonstrate that the four CPTs currently used in surrogate formulation - H/C molar ratio, derived cetane number (DCN), average molecular weight (MW), and smoke point (SP) - effectively constrain the chemical function group distribution of the fuel, hence, the global combustion behaviors of pre-vaporized fuel/air mixtures. Emulating the CPT’s of a target fuel using a mixture of known surrogate components defines an “equivalent” chemical functional group distribution of the target fuel. A successful quantitative structure-property relation (QSPR) regression for DCN is demonstrated using a chemical functional group approach, revealing that the (CH2)n group, n ≥ 3, plays the most significant role in determining the fuel autoignition propensity, followed by the influences of CH3 and benzyl-type groups.
Keywords
  • Combustion property target,
  • DCN,
  • Quantitative structure-property relation
Publication Date
April, 2017
Location
College Park, Maryland
Citation Information
Sang Hee Won, Francis M. Haas, Stephen Dooley and Frederick L. Dryer. "Chemical functional group descriptor for jet fuel surrogate" 10th U.S. National Combustion Meeting (2017)
Available at: http://works.bepress.com/francis-haas/3/