Development of a Diesel Surrogate for Improved Autoignition Prediction: Methodology and Detailed Chemical Kinetic Modeling: Article No. 100216

Goutham Kukkadapu, Russell Whitesides, Mengyuan Wang, Scott Wagnon, Marco Mehl, Charles Westbrook, Robert McCormick, Chih-Jen Sung, William Pitz

Research output: Contribution to journalArticlepeer-review


While the surrogate fuel approach has been successfully applied to the simulation of the combustion behaviors of complex gasoline and jet fuels, its application to diesel fuels has been challenging. One of the main challenges derives from the large molecular size of the representative surrogate components necessary to simulate diesel blends, as the development of detailed chemical kinetic models and their validation becomes more complex. In this study, a new surrogate mixture that emulates the chemical and physical properties of a well-characterized diesel fuel is proposed. An optimization procedure was used to select surrogate components that can match both the physical and chemical properties of the target diesel fuel comprehensively. The surrogate fuel mixture composition was designed to have fuel properties (e.g., boiling point, cloud point, etc.) that enable its use in future diesel engine experiments. A detailed kinetic model for the surrogate fuel mixture was developed by combining well-validated sub-mechanisms of each surrogate component from Lawrence Livermore National Laboratory. The ability of the surrogate mixture and kinetic model to emulate ignition delay times was assessed by comparing the simulated results with measurements for the target diesel fuel. Comparison of the experimental and simulated ignition delay times shows that the current surrogate mixture and kinetic model well capture the autoignition response of the target diesel fuel at varying conditions of pressure, temperature, oxygen concentration, and fuel concentration. The current study is one of the first to demonstrate the efficacy of detailed chemical kinetics for diesel range fuels by assembling validated sub-mechanisms for palette compounds and successfully simulating the autoignition characteristics of a target diesel fuel. The experimental ignition delay times of diesel measured with a rapid compression machine, the surrogate mixture, and the kinetic model developed shall aid in progress of understanding diesel ignition under engine relevant conditions.
Original languageAmerican English
Number of pages15
JournalApplications in Energy and Combustion Science
StatePublished - 2023

NREL Publication Number

  • NREL/JA-4A00-88028


  • detailed kinetic model
  • diesel
  • diesel surrogate
  • rapid compression machine
  • surrogate optimization


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