Search Results

Modeling combustion of transportation fuels remains a difficult task due to the extremely large number of species constituting commercial gasoline and diesel. However, for this purpose, multi-component surrogate fuel models with a reduced number of key species and dedicated reaction subsets can be used to reproduce the physical and chemical traits of diesel and gasoline, also allowing to perform CFD calculations. Recently, a detailed surrogate fuel kinetic model, named C3 mechanism, was developed by merging high-fidelity sub-mechanisms from different research groups, i.e. C0-C4 chemistry (NUI Galway), linear C6-C7 and iso-octane chemistry (Lawrence Livermore National Laboratory), and monocyclic aromatic hydrocarbons (MAHs) and polycyclic aromatic hydrocarbons (PAHs) (ITV-RWTH Aachen and CRECK modelling Lab-Politecnico di Milano).

Detailed chemistry represents a fundamental pre-requisite for a realistic simulation of combustion process in Diesel engines to properly reproduce ignition delay and flame structure (lift-off and soot precursors) in a wide range of operating conditions. In this work, the authors developed reduced mechanisms for n-dodecane starting from the comprehensive kinetic mechanism developed at Politecnico di Milano, well validated and tested in a wide range of operating conditions [1]. An algorithm combining Sensitivity and Flux Analysis was employed for the present skeletal reduction. The size of the mechanisms can be limited to less than 100 species and incorporates the most important details of low-temperature kinetics for a proper prediction of the ignition delay. Furthermore, the high-temperature chemistry is also properly described both in terms of reactivity and species formation, including unsaturated compounds such as acetylene, whose concentration controls soot formation.

The Computational Chemistry Consortium (C3) is dedicated to leading the advancement of combustion and emissions modeling. The C3 cluster combines the expertise of different groups involved in combustion research aiming to refine existing chemistry models and to develop more efficient tools for the generation of surrogate and multi-fuel mechanisms, and suitable mechanisms for CFD applications. In addition to the development of more accurate kinetic models for different components of interest in real fuel surrogates and for pollutants formation (NOx, PAH, soot), the core activity of C3 is to develop a tool capable of merging high-fidelity kinetics from different partners, resulting in a high-fidelity model for a specific application. A core mechanism forms the basis of a gasoline surrogate model containing larger components including n-heptane, iso-octane, n-dodecane, toluene and other larger hydrocarbons.