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Title: Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

In this study, a novel approach was developed to formulate surrogate fuels having characteristics that are representative of diesel fuels produced from real-world refinery streams. Because diesel fuels typically consist of hundreds of compounds, it is difficult to conclusively determine the effects of fuel composition on combustion properties. Surrogate fuels, being simpler representations of these practical fuels, are of interest because they can provide a better understanding of fundamental fuel-composition and property effects on combustion and emissions-formation processes in internal-combustion engines. In addition, the application of surrogate fuels in numerical simulations with accurate vaporization, mixing, and combustion models could revolutionize future engine designs by enabling computational optimization for evolving real fuels. Dependable computational design would not only improve engine function, it would do so at significant cost savings relative to current optimization strategies that rely on physical testing of hardware prototypes. The approach in this study utilized the state-of-the-art techniques of 13C and 1H nuclear magnetic resonance spectroscopy and the advanced distillation curve to characterize fuel composition and volatility, respectively. The ignition quality was quantified by the derived cetane number. Two well-characterized, ultra-low-sulfur #2 diesel reference fuels produced from refinery streams were used as target fuels: a 2007 emissions certificationmore » fuel and a Coordinating Research Council (CRC) Fuels for Advanced Combustion Engines (FACE) diesel fuel. A surrogate was created for each target fuel by blending eight pure compounds. The known carbon bond types within the pure compounds, as well as models for the ignition qualities and volatilities of their mixtures, were used in a multiproperty regression algorithm to determine optimal surrogate formulations. The predicted and measured surrogate-fuel properties were quantitatively compared to the measured target-fuel properties, and good agreement was found.« less
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [3] ;  [7] ;  [8] ;  [9] ;  [10]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Chevron Corporation, Richmond, CA (United States)
  3. National Inst. of Standards and Technology (NIST), Boulder, CO (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Natural Resources Canada, Devon, AB (Canada)
  6. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  7. Marathon Petroleum Company, Findlay, OH (United States)
  8. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  9. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  10. Phillips 66 Company, Bartlesville, OK (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0887-0624
Grant/Contract Number:
Published Article
Journal Name:
Energy and Fuels
Additional Journal Information:
Journal Volume: 26; Journal Issue: 6; Journal ID: ISSN 0887-0624
American Chemical Society (ACS)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
Country of Publication:
United States
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILITZATION; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; surrogate fuel; diesel; regression model; NMR; cetane number; advanced distillation curve
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1343049