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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).

On the way to emission-free mobility, future fuels must be CO2 neutral. To achieve this, synthetic fuels are being developed. In order to better assess the effects of the new fuels on the engine process, simulation models are being developed that reproduce the chemical and physical properties of these fuels. In this paper, the fuel DMC+ is examined. DMC+ (a mixture of dimethyl carbonate (DMC) and methyl formate (MeFo) mainly, characterized by the lack of C-C Bonds and high oxygen content) offers advantages with regard to evaporation heat, demand of oxygen and knock resistance. Furthermore, its combustion is almost particle free. With the aid of modern 0D/1D simulation methods, an assessment of the potential of DMC+ can be made. It is shown that the simulative conversion of a state-of-the-art gasoline engine to DMC+ fuel offers advantages in terms of efficiency in many operating points even if the engine design is not altered.

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.