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In order to deeply investigate and improve the complete path from biofuel production to combustion, the cluster of excellence “Tailor-Made Fuels from Biomass” was installed at RWTH Aachen University in 2007. Recently, new pathways have been discovered to synthesize octanol [1] and di-n-butylether (DNBE). These molecules are identical in the number of included hydrogen, oxygen and carbon atoms, but differ in the molecular structure: for octanol, the oxygen atom is at the end of the molecule, whereas for DNBE it is located in the middle. In this paper the utilization of octanol and DNBE in a state-of-the-art single cylinder diesel research engine will be discussed. The major interest has been on engine emissions (NOx, PM, HC, CO, noise) compared to conventional diesel fuel.

In this work, surrogate fuels composed of n-decane and alpha-methylnaphthalene (AMNL) with different compositions according to the reference cetane numbers 53, 45, 38, and 23 are investigated. In addition to the two-component mixtures, we examine a three-component mixture composed of n-decane, AMNL, and di-n-butyl ether (DNBE) corresponding to a reference cetane number of 53. Spray characteristics of liquid and fuel vapor phase and the relationship between ignition quality and lift-off length are investigated. The experimental results show, first of all, that for these mixtures, the cetane number is a good indicator for the ignition delay. Diesel and surrogate fuels have different liquid penetration lengths, which depend on the evaporation rate, and hence vapor pressure and boiling point of the fuels.

Computational fluid dynamic (CFD) simulations that include realistic combustion/emissions chemistry hold the promise of significantly shortening the development time for advanced high-efficiency, low-emission engines. However, significant challenges must be overcome to realize this potential. This paper discusses these challenges in the context of diesel combustion and outlines a technical program based on the use of surrogate fuels that sufficiently emulate the chemical complexity inherent in conventional diesel fuel.

The development of surrogate mixtures that represent gasoline combustion behavior is reviewed. Combustion chemistry behavioral targets that a surrogate should accurately reproduce, particularly for emulating homogeneous charge compression ignition (HCCI) operation, are carefully identified. Both short and long term research needs to support development of more robust surrogate fuel compositions are described. Candidate component species are identified and the status of present chemical kinetic models for these components and their interactions are discussed. Recommendations are made for the initial components to be included in gasoline surrogates for near term development. Components that can be added to refine predictions and to include additional behavioral targets are identified as well. Thermodynamic, thermochemical and transport properties that require further investigation are discussed.

Auto-ignition in Diesel engines, occurring essentially under non-premixed and partially premixed conditions, is considerably different to homogeneous ignition. In order to study the relevant chemistry--mixing interactions, it is assumed that the ignition of Diesel fuel can be described by using the single component model fuel n-heptane. Starting from a detailed chemical reaction scheme with about 1000 elementary reactions among 168 chemical components, a skeletal mechanism consisting of 98 reactions and 40 components is derived, which is still capable of describing the auto-ignition process under Diesel engine conditions and concentrations of NO, relevant intermediate components. Introducing steady state assumptions for intermediate species which are consumed rapidly leads to a reduced 14-step mechanism. The mechanism is validated with auto-ignition delay times from shock tube experiments by Adomeit for different temperatures, pressures, and equivalence ratios.

The autoignition delay time and location of a n-heptane fueled high pressure and high temperature spray combustion chamber under Diesel engine conditions has been investigated numerically. The conservation equations for the fluid dynamics of sprays have been solved using the KIVA-II code with its standard spray models. A detailed chemical mechanism of 81 elementary reactions and 37 chemical species has been applied to describe the ignition and combustion of n-heptane. The coupling between complex chemistry and turbulence is treated by employing the Representative Interactive Flamelet (RIF) concept. Unsteady flamelets are computed using a separate flamelet code that interacts with the CFD solver at each time step. The scalar dissipation rate, which is an important parameter for the flamelet, has been studied numerically under different conditions.

In Diesel engines combustion proceeds essentially under partially premixed and non-premixed conditions. In this study the flamelet model for non-premixed combustion is derived and its implementation into 3-D codes is discussed. The model is capable of describing auto-ignition, the following burnout of the partially premixed phase, and the transition to diffusive burning. Flamelet modeling has the advantage of separating the numerical effort associated with the resolution of fast chemical time scales from the fluid dynamics' scales occuring in the 3-D computation of the engine combustion cycle. Three additional scalar field equations have to be solved in the 3-D engine code, while the entire chemistry consisting of up to 1000 or more chemical reactions is simultaneously treated in a separate 1-D code describing the flamelet structure. A new aspect proposed here is to use so-called RIFs (Representative Interactive Flamelets), which are solved on-line with the 3D-code.

Numerical simulations for an n-heptane fueled high pressure and high temperature chamber under Diesel engine conditions have been performed to study soot formation and oxidation processes. A kinetically based soot model has been applied, which accounts for the pyrolysis and oxidation of fuel and formation of polycyclic aromatic hydrocarbons (PAHs) by the use of a detailed kinetic mechanism. PAH growth and oxidation is modeled by a fast polymerization process, coagulation of PAHs leads to particle inception. The soot particles are allowed to coagulate with other particles and PAHs. The interaction of soot particles with the gas phase is modeled by heterogeneous surface reactions leading to particle growth due to acetylene addition and particle oxidation by hydroxyl radicals and molecular oxygen. The conservation equations for the fluid dynamics are solved with the KIVA II code and the coupling with chemistry is treated by employing the flamelet concept.