A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

Marco Mehl, Kuiwen Zhang, Scott Wagnon, Goutham Kukkadapu, Charles K. Westbrook, William J. Pitz, Yinjia Zhang, Henry J. Curran, Mariam El Rachidi, Nour Atef, Mani Sarathy, Ahfaz Ahmed

Research output: Chapter in Book/Report/Conference proceedingConference contribution

37 Scopus citations


This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.
Original languageEnglish (US)
Title of host publication10th US National Combustion Meeting
PublisherLawrence Livermore National Laboratory
StatePublished - Feb 27 2017


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