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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.

Physics-based models in a closed-loop feedback control of a premixed charge compression ignition (PCCI) engine can improve the combustion efficiency and potentially reduce harmful NOx and soot emissions. A stand-alone multi-zone combustion model has been proposed in the literature using a physics-based mixing approach. The scalar dissipation rate emerged as the determining parameter in the model for mixing among different zones in the mixture fraction space. However, the calculation of the scalar dissipation rate depends on three approaches: three-dimensional computational fluid dynamics (3-D CFD) combustion simulations based on representative interactive flamelet (RIF) model, tabulation, or an empirical algebraic model of the scalar dissipation rate fitted for the given operating conditions of the engine. While the 3-D CFD approach provides accurate results, it is computationally too expensive to use the multi-zone model in closed-loop control.

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.

Ethanol currently remains the leading biofuel in the transportation sector, with special focus on spark ignition engines, as a pure as well as a blend component. In order to provide reliable numerical simulations of gasoline combustion processes under the influence of ethanol for modern engine research, it is mandatory to develop well validated detailed kinetic combustion models. One key parameter for the numerical simulation is the laminar burning velocity. Under the aspect of minimizing the general simulation effort for burning velocities, well-validated models have to be reduced. As a base kinetic mechanism for the reduction and optimisation process with respect to burning velocity calculations, a detailed model presented by Zhao et al. (Int. J. Chem. Kin. 40 (1) (2007) 1-18) is chosen. The model has been extensively validated against shock tube, rapid compression machine and burning velocity data. The detailed model consists of 55 species and 290 reactions.

2-Butanone (C4H8O) is a promising alternative fuel candidate as a pure as well as a blend component for substitution in standard gasoline fuels. It can be produced by the dehydrogenation of 2-butanol. To describe 2-butanone's basic combustion behaviour, it is important to investigate key physical properties such as the laminar burning velocity. The laminar burning velocity serves on the one hand side as a parameter to validate detailed chemical kinetic models. On the other hand, especially for engine simulations, various combustion models have been introduced, which rely on the laminar burning velocity as the physical quantity describing the progress of chemical reactions, diffusion, and heat conduction. Hence, well validated models for the prediction of laminar burning velocities are needed. New experimental laminar burning velocity data, acquired in a high pressure spherical combustion vessel, are presented for 1 atm and 5 bar at temperatures of 373 K and 423 K.

A reduced kinetic reaction mechanism for the autoignition of dimethyl ether is presented in this paper. Dimethyl ether has proven to be one of the most attractive alternatives to traditional fossil fuels for compression ignition engines. It can either be produced from biomass or from fossil oil. For dimethyl ether, Fischer et al. (Int. J.Chem. Kinet. 32 ( 12 ) (2000) 713-740) proposed a detailed reaction mechanism consisting of 79 species and 351 elementary reactions. In the present work, this detailed mechanism is systematically reduced to 31 species and 49 reactions. The reduced mechanism is discussed in detail with special emphasis on the high temperature thermal decomposition of dimethyl ether and on the fuel specific depleting reactions, which produce the methoxymethyl radical. In addition, a reaction pathway analysis for low temperature combustion is applied, where hydroperoxy-methylformate is found to be the dominating parameter for the low temperature regime.