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Multi-dimensional computational efforts using comprehensive and skeletal kinetics have been made to investigate the cool flame region in HCCI combustion. The work was done in parallel to an experimental study that showed the impact of the negative temperature coefficient and the cool flame on the start of combustion using different fuels, which is now the focus of the simulation work. Experiments in a single cylinder CFR research engine with n-butane and a primary reference fuel with an octane number of 70 (PRF 70) were modeled. A comparison of the pressure and heat release traces of the experimental and computational results shows the difficulties in predicting the heat release in the cool flame region. The behavior of the driving radicals for two-stage ignition is studied and is compared to the behavior for a single-ignition from the literature. Model results show that PRF 70 exhibits more pronounced cool flame heat release than n-butane.

The effect of injection rate shape on spray evolution and emission characteristics is investigated and a methodology for active control of fuel injection is proposed. Extensive validation of advanced vaporization and primary jet breakup models was performed with experimental data before studying the effects of systematic changes of injection rate shape. Excellent agreement with the experiments was obtained for liquid and vapor penetration lengths, over a broad range of gas densities and temperatures. Also the predicted flame lift-off lengths of reacting diesel fuel sprays were in good agreement with the experiments. After the validation of the models, well-defined rate shapes were used to study the effect of injection rate shape on liquid and vapor penetration, flame lift-off lengths and emission characteristics.

The KIVA 3V code has been applied to predict combustion chamber heat flux in an air-cooled utility engine. The KIVA heat flux predictions were compared with experimentally measured data in the same engine over a wide range of operating conditions. The measured data were found to be approximately two times larger than the predicted results, which is attributed to the omission of chemical heat release in the near-wall region for the heat transfer model applied. Modifying the model with a simple scaling factor provided a good comparison with the measured data for the full range of engine load, heat flux sensor location, air-fuel ratio and spark timings tested. The detailed spatially resolved results of the KIVA predictions were then used to develop a simplified model of the combustion chamber temporally integrated heat flux using an artificial neural network (ANN).

The recently developed KIVA-GA computer code was used in the current study to optimize the combustion chamber geometry of a heavy -duty diesel truck engine and a high-speed direct-injection (HSDI) small-bore diesel engine. KIVA-GA performs engine simulations within the framework of a genetic algorithm (GA) global optimization code. Design fitness was determined using a modified version of the KIVA-3V code, which calculates the spray, combustion, and emissions formation processes. The measure of design fitness includes NOx, unburned HC, and soot emissions, as well as fuel consumption. The simultaneous minimization of these factors was the ultimate goal. The KIVA-GA methodology was used to optimize the engine performance using nine input variables simultaneously. Three chamber geometry related variables were used along with six other variables, which were thought to have significant interaction with the chamber geometry.

A spray model for pressure-swirl atomizers that is based on a linearized instability analysis of liquid sheets has been combined with an ignition and combustion model for stratified charge spark ignition engines. The ignition model has been advanced, such that the presence of dual spark plugs can now be accounted for. Independent validation of the spray model is achieved by investigating a pressure-swirl injector inside a pressure bomb containing air at ambient temperature. In a second step, the complete model is used to estimate the performance of a small marine DISI Two-Stroke engine operating in stratified charge mode. Simulation results and experimental data are compared for several different injection timings and the agreement is generally good such that there is confidence in the predictive quality of the combustion model. Finally the model is applied in a conceptual study to investigate possible benefits of split injections.

Experimental data is used in conjunction with multi-dimensional modeling in a modified version of the KIVA-3V code to characterize the emissions behavior of a high-speed, direct-injection diesel engine. Injection pressure and EGR are varied across a range of typical small-bore diesel operating conditions and the resulting soot-NOx tradeoff is analyzed. Good agreement is obtained between experimental and modeling trends; the HSDI engine shows increasing soot and decreasing NOx with higher EGR and lower injection pressure. The model also indicates that most of the NOx is formed in the region where the bulk of the initial heat release first takes place, both for zero and high EGR cases. The mechanism of NOx reduction with high EGR is shown to be primarily through a decrease in thermal NOx formation rate.

Detailed chemical kinetics was implemented in the KIVA-3V multidimensional CFD code to study the combustion process in Homogeneous Charge Compression Ignition (HCCI) engines. The CHEMKIN code was implemented such that the chemistry and flow solutions were coupled. Detailed reaction mechanisms were used to simulate the fuel chemistry of ignition and combustion. Effects of turbulent mixing on the reaction rates were also considered. The model was validated using the experimental data from two modified heavy-duty diesel engines, including a Volvo engine and a Caterpillar engine operated at the HCCI mode. The results show that good levels of agreement were obtained using the present KIVA/CHEMKIN model for a wide range of engine conditions, including various fuels, injection systems, engine speeds, and EGR levels. Ignition timings were predicted well without the need to adjust any kinetic constants.

A single cylinder CFR research engine has been run in HCCI combustion mode at the rich and the lean limits of the homogeneous charge operating range. To achieve a variation of the degree of charge stratification, two GDI injectors were installed: one was used for generating a homogeneous mixture in the intake system, and the other was mounted directly into the side of the combustion chamber. At the lean limit of the operating range, stratification showed a tremendous improvement in IMEP and emissions. At the rich limit, however, the stratification was limited by the high-pressure rise rate and high CO and NOx emissions. In this experiment the location of the DI injector was in such a position that the operating range that could be investigated was limited due to liquid fuel impingement onto the piston and liner.

Many commercial fuels, including gasoline and diesel, are multicomponent hydrocarbons. During the fuel vaporization process, the volatile components evaporate first, which dominate the region near the nozzle exit. The lately evaporated vapor with high penetration has high molecular weight. Thus, ignition and combustion of multicomponent fuels are not only influenced by distribution of fuel vapor mass fraction, but also by distribution of the components. This paper presents a spark ignition and combustion model with consideration of such multicomponent effects for GDI engines. Ignition kernel growth due to flame front propagation is considered in the model to eliminate the sensitivity of the numerical mesh size on the results.

A single cylinder CFR research engine has been run in HCCI combustion mode for a range of temperatures and fuel compositions. The data indicate that the best HCCI operation, as measured by a combination of successful combustion with low ISFC, occurs at or near the rich limit of operation. Analysis of the pressure and heat release histories indicated the presence, or absence, and impact of the fuel's NTC ignition behavior on establishing successful HCCI operation. The auto-ignition trends observed were in complete agreement with previous results found in the literature. Furthermore, analysis of the importance of the fuel's octane sensitivity, through assessment of an octane index, successfully explained the changes in the fuels auto-ignition tendency with changes in engine operating conditions.

In this study, a one-equation LES sub-grid model from Menon, et al. [5] is used in simulating the diesel combustion process. In addition, based on the one-equation methodology of Menon et al., a new one-equation LES scalar transport model is formulated. These models allow for the turbulent transfer coefficients for both momentum and scalar flux to be determined independent of each other. The turbulent viscosity, μt, is determined as a function of the sub-grid kinetic energy, which is in turn determined from the one-equation model. The formulation for the scalar transfer coefficient, μs, is similar to that of the turbulent viscosity, yet is made to be consistent with scalar transport. Results for the LES momentum transfer are compared to experimental data of a backward facing step. This model, in conjunction with the LES scalar flux model, is verified by comparing with experimental data for a non-reacting turbulent jet.

A computational optimization study was performed for a direct-injection diesel engine using a recently developed 1-D-KIVA3v-GA (1-Dimensional-KIVA3v-Genetic Algorithm) computer code. The code performs a full engine cycle simulation within the framework of a genetic algorithm (GA) code. Design fitness is determined using a 1-D (one-dimensional) gas dynamics code for the simulation of the gas exchange process, coupled with the KIVA3v code for three-dimensional simulations of spray, combustion and emissions formation. The 1-D-KIVA3v-GA methodology was used to simultaneously investigate the effect of eight engine input parameters on emissions and performance for four cases, which include cases at 2500 RPM and 1000 RPM, with both simulated at high-load and low-load conditions.

A dual fuel engine simulation model was formulated and the combustion process of a diesel/natural gas dual fuel engine was studied using an updated KIVA-3V Computational Fluid Dynamic (CFD) code. The dual fuel engine ignition and combustion process is complicated since it includes diesel injection, atomization and ignition, superimposed with premixed natural gas combustion. However, understanding of the combustion process is critical for engine performance optimization. Starting from a previously validated Characteristic-Timescale diesel combustion model, a natural gas combustion model was implemented and added to simulate the ignition and combustion process in a dual fuel bus engine. Available engine test data were used for validation of both the diesel-only and the premixed spark-ignition operation regimes. A new formulation of the Characteristic-Timescale combustion model was then introduced to allow smooth transition between the combustion regimes.

An improved discrete particle ignition kernel (DPIK) model and the G-equation combustion model have been developed and implemented in KIVA-3V. In the ignition model, the spark ignition kernel growth is tracked by Lagrangian markers and the spark discharge energy and flow turbulence effects on the ignition kernel growth are considered. The predicted ignition kernel size was compared with the available measurements and good agreement was obtained. Once the ignition kernel grows to a size where the turbulent flame is fully developed, the level set method (G-equation) is used to track the mean turbulent flame propagation. It is shown that, by ignoring the detailed turbulent flame brush structure, fine numerical resolution is not needed, thus making the models suitable for use in multidimensional modeling of SI engine combustion.

This study considers combustion processes in a heavy-duty diesel engine at various low emissions operating conditions. The start-of-injection timings varied from -20 to 5 ATDC while the EGR levels varied from 6% to 44%. At certain conditions, HCCI-like combustion characteristics were observed under which low emissions could be achieved. The numerical model used is an improved version of KIVA-3V that can simulate spray breakup and mixture autoignition over a wide range of conditions. The ignition and combustion processes were simulated using both detailed and standard (simplified) chemistry models. Model results show that engine combustion and emissions can be predicted reasonably well under the current conditions. The trends of NOx and soot emissions with respect to the injection timings and EGR levels were well captured. However, it was found that the model over-predicted the NOx emissions in certain early injection cases.

The present study uses a numerical model to investigate the effects of flow turbulence on premixed iso-octane HCCI engine combustion. Different levels of in-cylinder turbulence are generated by using different piston geometries, namely a disc-shape versus a square-shape bowl. The numerical model is based on the KIVA code which is modified to use CHEMKIN as the chemistry solver. A detailed reaction mechanism is used to simulate the fuel chemistry. It is found that turbulence has significant effects on HCCI combustion. In the current engine setup, the main effect of turbulence is to affect the wall heat transfer, and hence to change the mixture temperature which, in turn, influences the ignition timing and combustion duration. The model also predicts that the combustion duration in the square bowl case is longer than that in the disc piston case which agrees with the measurements.

A radiation model based on the Discrete Ordinates Method (DOM) was incorporated into the KIVA3v multidimensional code to study the effects of soot and radiation on diesel engine performance at high load. A thermophoretic soot deposition model was implemented to predict soot concentrations in the near-wall region, which was found to affect radiative heat flux levels. Realistic, non-uniform combustion chamber wall surface temperature distributions were predicted using a finite-element-based heat conduction model for the engine metal components that was coupled with KIVA3v in an iterative scheme. The more accurate combustion chamber wall temperatures enhanced the accuracy of both the radiation and soot deposition models as well as the convective heat transfer model. For a basline case, (1500 rev/min, 100% load) it was found that radiation can account for as much as 30% of the total wall heat loss and that soot deposition in each cycle is less than 3% of the total in-cylinder soot.

A comprehensive system level modeling approach is used to understand the effects of the various physical actuators during diesel HCCI transients. Control concepts during transient operations are simulated using a set of actuators suitable for combustion control in diesel HCCI engines (intake valve actuation, injection timing, cooled EGR, intake boost pressure and droplet size). The impact of these actuating techniques on the overall engine performance is quantified by investigating the amount of actuation required, timing of actuation and the use of a combination of actuators. Combined actuation improved actuation space that can be used to phase combustion timing better and in extending the operating range. The results from transient simulations indicate that diesel HCCI operation would benefit from the combined actuation of intake valve closure, injection timing, boost and cooled EGR.

The effect of piston ring pack crevice flow and lubricant oil vaporization on heavy-duty diesel engine deposits is investigated numerically using a multidimensional CFD code, KIVA3V, coupled with Chemkin II, and computational grids that resolve part of the crevice region appropriately. Improvements have been made to the code to be able to deal with the complex geometry of the ring pack, and sub-models for the crevice flow dynamics, lubricating oil vaporization and combustion, soot formation and deposition were also added to the code. Eight parametric cases were simulated under reacting conditions using detailed chemical kinetics to determine the effects of variations of lube-oil film thickness, distribution of the oil film thickness, number of injection pulses, and the main injection timing on engine soot deposition. The results show that crevice-borne hydrocarbon species play an important role in deposit formation on crevice surfaces.

Combustion in an HSDI diesel engine using different injectors to realize low emissions is modeled using detailed chemical kinetics in this study. Emission characteristics of the engine are investigated using injectors that have different included spray angles, ranging from 50 to 130 degrees. The engine was operated under PCCI conditions featuring early injection times, high EGR levels and high intake temperatures. The Representative Interactive Flamelet (RIF) model was used with the KIVA code for combustion and emission modeling. Modeling results show that spray targeting plays an important role in determining the in-cylinder mixture distributions, which in turn affect the resulting pollutant emissions. High soot emissions are observed for injection conditions that result in locally fuel rich regions due to spray impingement normal to the piston surface.