A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

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

A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

Abstract

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.

Acknowledgements

The portion of this work performed at LLNL was supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technology Office (VTO) under contract no. DE-AC52-07NA27344