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This paper describes an analysis of the Diesel Oil Surrogate (DOS) model used at Chalmers University (Sweden), including 70 species participating in 310 reactions, and subsequent improvements prompted by the model's systematic tendency to under-predict the combustion intensity in simulations of kinetically-driven combustion modes, e.g. Homogeneous Charged Compression Ignition (HCCI). Key bases of the model are the properties of a model Diesel fuel with the molecular formula C14H28. In the vapor phase, a global reaction decomposes the starting fuel, C14H28, into its constituent components; n-heptane (C7H16) and toluene (C7H8). This global reaction was modified to yield a higher n-heptane:toluene ratio, due to the importance of preserving an n-heptane-like cetane number.

A skeletal reaction mechanism (101 species, 479 reactions) for a range of aliphatic hydrocarbons was constructed for application to computational fluid dynamics (CFD) Gasoline Homogeneous Charge Compression Ignition (HCCI) engine modeling. The mechanism is able to predict shock tube ignition delays and premixed flame propagation velocities for the following components: hydrogen (H2), methane (CH4), acetylene (C2H2), propane (C3H8), n-heptane (C7H16) and iso-octane (C8H18). The mechanism is integrated with a simulation code combining both modeling of detailed chemistry and gas exchange processes. This simulation tool was constructed by connecting the SENKIN code of the CHEMKIN library to the AVL BOOST™ engine cycle simulation code. Using a complete engine cycle simulation code instead of a code that only considers the combustion process has a major advantage. The initial conditions at the intake valve closure (IVC) have no longer to be set.

For the application to Gasoline Homogenous Charge Compression Ignition (HCCI) modeling, a multi-zone model was developed. For this purpose, the detailed-chemistry code SENKIN from the CHEMKIN library was modified. In a previous paper, the authors explained how piston motion and a heat transfer model were implemented in the SENKIN code to make it applicable to engine modeling. The single-zone model developed was successfully implemented in the engine cycle simulation code AVL BOOST™. A multi-zone model, including a crevice volume, a quench layer and multiple core zones, is introduced here. A temperature distribution specified over these zones gives this model a wider range of application than the single-zone model, since fuel efficiency, emissions and heat release can now be predicted more accurately. The SENKIN-BOOST multi-zone model predictions are compared with experimental data.

The new EDC model formulation based on the operator-splitting procedure applied to the mass conservation equations for species participating in reversible chemical reactions which can be interpreted as representing combustion in a partially stirred reactor (PaSR) volume is presented. The model has been implemented in the KIVA-3V code, and examples of the model application to spray and gas combustion are illustrated, first, by the results of the 3-D modeling of the Diesel DI Volvo D12C engine. The combustion mechanism of diesel oil surrogate included of 68 species (including soot aromatic precursors) participating in 280 reversible reactions. Mean features of diesel spray engine combustion under conditions of delayed injection when auto-ignition has much in common with HCCI process are predicted in accordance with experimental data.

In this study, the effects of varying the start of injection in a Free Piston Engine (FPE) have been investigated, using the KIVA-3V CFD code. In order to simulate the FPE the code has been modified by replacing the conventional crank shaft controlled piston motion by a piston motion profile calculated using a MATLAB/SIMULINK model. In this model, the piston motion is controlled by Newton's second law and the combustion process is represented by a simplified model based on ignition delay integrals and Wiebe functions. The results were tuned using predictions from the SENKIN software which are based on the detailed chemical kinetics mechanism of a Diesel oil surrogate represented by a blend of the main aliphatic (70% n-heptane) and aromatic (30% toluene) components. In order to help analyze the emission formation resulting from the HCCI/PPCI combustion modes in the engine, a special approach based on the temperature-equivalence ratio maps has been developed.

An investigation of the possibility to extend the 3-dimensional modeling capabilities from conventional diesel to the HCCI combustion mode simulation was carried out. Experimental data was taken from a single cylinder engine operating with early injections for the HCCI and a split-injection (early pilot+main) for the high speed Diesel engine operation. To properly phase the HCCI mode in the experiments, high amounts of cooled EGR and a decreased compression ratio were used. In numerical simulation performed using KIVA3-V code, modified to incorporate the Detailed Chemistry Approach the same conditions were reproduced. Special attention is paid on the analysis of the events leading up to the auto-ignition, which was reasonably well predicted.

This paper presents results of a parametric CFD modeling study of a prototype Free Piston Engine (FPE), designed for application in a series hybrid electric vehicle. Since the piston motion is governed by Newton's second law, accounting for the forces acting on the piston/translator, i.e. friction forces, electrical forces, and in-cylinder gas forces, having a high-level control system is vital. The control system changes the electrical force applied during the stroke, thus obtaining the desired compression ratio. Identical control algorithms were implemented in a MATLAB/SIMULINK model to those applied in the prototype engine. The ignition delay and heat release data used in the MATLAB/SIMULINK model are predicted by the KIVA-3V CFD code which incorporates detailed chemical kinetics (305 reactions among 70 species).