A functional group based kinetic model for the simulation of fuel surrogates

Real fuels are complex mixtures of hundreds of compounds whose composition varies based on their source. The exact composition of a particular real fuel is difficult to determine but can be semiquantitatively determined by GCMS, NMR and, more recently, by 2DGCMS analysis. Because of the high number of components involved and accompanying computational resources necessitated, the kinetic modeling of practical fuels is a complex task which requires strong simplifications. The definition of surrogates with a limited number of components and mechanism reduction are generally required 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 some test cases are reported to assess the potential of this approach.