A Functional Group Based Kinetic Model for the Simulation of High Molecular Weight Fuel Surrogates

Wednesday, November 10, 2010: 9:12 AM
150 A/B Room (Salt Palace Convention Center)
Marco Mehl1, William J. Pitz1, Charles K. Westbrook1, S. Mani Sarathy1 and Henry J. Curran2, (1)Lawrence Livermore National Laboratory, Livermore, CA, (2)National University of Ireland, Galway, Ireland

The combustion modeling of real fuels is a challenging task: significant analytical efforts are required to determine the fuel composition and the development of comprehensive kinetic models are necessary to reproduce the behavior of the different fuel components. Both these aspects become more and more critical for heavy hydrocarbons, when both the characterization of the single components and the kinetics involved in their oxidation become extremely complex. For these reasons simpler surrogates with a limited number of components and mechanism reduction are generally adopted to simulate the behavior of real fuels in practical conditions. In this work a novel approach to the simulation of fuel surrogates is presented. The fuel surrogate is defined in terms of pseudo-species including the functional groups contained in the actual fuel. These pseudo-components, representing linear, branched, aromatics, saturated and unsaturated structures, can undergo the typical reactions responsible for the low temperature ignition of hydrocarbon as well as the interactions occurring in fuel blends. The basics of the concept are presented and the potential of this approach is investigated by means of comparisons with experimental data and detailed kinetic simulations.

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