Modeling Diesel spray combustion using a Detailed Chemistry Approach

Abstract: The rapid development of computer hardware during the past decade has contributed substantially to advances in almost all branches of science. Computer modeling is being applied to increasingly small physical scales and increasingly large domains, facilitating the generation of advanced phenomenological models and models based on first principles. These developments have been especially valuable in fields where highly complex micro-scale events are observed or modeled, such as combustion studies, allowing (for instance) the incorporation of complex chemical combustion kinetics into engine spray combustion models. The crude models and global curve fits that were previously used to represent combustion phenomena have now been largely replaced by models based on "first principles". These modeling developments have coincided fortuitously with a shift in the focus of combustion concepts, from mixing-oriented combustion modes like Diesel and stratified charge Otto combustion to the kinetically controlled combustion modes usually referred to as Homogeneous Charge Compression Ignition (HCCI). The driving forces behind the development of the HCCI concept are environmental considerations, manifested in the form of emission legislation. Theoretically, HCCI combustion (characterized by fuel lean mixtures and low peak temperatures) has the potential to reduce soot and NOx emissions to current emission legislation levels even without after-treatment systems. In practical production engine applications, due to current drawbacks such as poor high load capability, the capacity to switch to conventional mode at high load operation is required. For the above reasons, computer modeling that is capable of describing both old and new combustion modes is required. In the work underlying this thesis, CFD modeling was applied to the passenger car Dl Diesel engine operated in both HCCI and conventional Diesel combustion modes. The aim was to couple chemical combustion kinetics and turbulent mixing in order to capture relevant phenomena related to ignition and emission formation for both modes. The resulting, coupled model is referred to as the Partially Stirred Reactor model (PaSR), and is the main component in the Detailed Chemistry Approach currently utilized in combustion modeling at Chalmers University of Technology (CTH). Other essential components of the Detailed Chemistry Approach are the Reference Species Technique (used to determine the relevant chemical timescales) and the Diesel fuel surrogate model (constructed to facilitate realistic treatment of the fuel in both liquid and gaseous states). The gaseous kinetic treatment of the Diesel fuel surrogate model, represented by a blend of aliphatic and aromatic components, consists of a chemical kinetic mechanism considering -75 chemical species participating in -330 elementary or global reactions describing n-heptane and toluene oxidation. Although most of the modeling was done in the CFD code KIVA-3V rel2, the development and validation of the chemical kinetic combustion mechanism was done using the SENKIN code and the CHEMKIN package. The chemical kinetic modeling has provided a kinetic mechanism for Diesel combustion that is capable of reproducing experimental ignition delay characteristics of both n-heptane and toluene oxidation in both low and high pressure regimes. In addition, it reproduces the negative temperature coefficient behavior that is an important feature of commercial Diesel fuels. It has also been able to reproduce cool flame phenomena, which play important roles in HCCI combustion. Results from the constant volume spray modeling have shown that the spray development, liquid and gas penetration and ignition characteristics observed in high pressure Diesel spray experiments are properly reproduced. Furthermore, major combustion variables such as ignition timing, heat release and pressure traces generated in engine simulations have satisfactorily reproduced experimental data acquired in tests using a single cylinder engine at Chalmers University of Technology.