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The combustion behavior of conventional gasoline has been numerically investigated by means of detailed chemical-kinetic modeling simulations, with particular emphasis on analyzing the chemistry of the intermediate temperature heat release (ITHR). Previous experimental work on highly boosted (up to 325 kPa absolute) HCCI combustion of gasoline (SAE 2020-01-1086) showed a steady increase in the charge temperature up to the point of hot ignition, even for conditions where the ignition point was retarded well after top dead center (TDC). Thus, sufficient energy was being released by early pre-ignition reactions resulting in temperature rise during the early part of the expansion stroke This behavior is associated with a slow pre-ignition heat release (ITHR), which is critical to keep the engine from misfiring at the very late combustion phasings required to prevent knock at high-load boosted conditions.

Detailed chemical kinetics, although preferred due to increased accuracy, can significantly slow down CFD combustion simulations. Chemistry solutions are typically the most computationally costly step in engine simulations. The calculation time can be significantly accelerated using a multi-zone combustion model. The multi-zone model is integrated into the CONVERGE CFD code. At each time-step, the CFD cells are grouped into zones based on the cell temperature and equivalence ratio. The chemistry solver is invoked only on each zone. The zonal temperature and mass fractions are remapped onto the CFD cells, such that the temperature and composition non-uniformities are preserved. Two remapping techniques published in the literature are compared for their relative performance. The accuracy and speed-up of the multi-zone model is improved by using variable bin sizes at different temperature and equivalence ratios.

Design for Six Sigma (DFSS) has evolved as a worthy predecessor to the application of Six-Sigma principles to production, process control, and quality. At Lawrence Livermore National Laboratory (LLNL), we are exploring the interrelation of our current research, development, and design safety standards as they would relate to the principles of DFSS and Six-Sigma. We have had success in prioritization of research and design using a quantitative scalar metric for value, so we further explore the use of scalar metrics to represent the outcome of our use of the DFSS process. We use the design of an automotive component as an example of combining DFSS metrics into a scalar decision quantity. We then extend this concept to a high-priority, personnel safety example representing work that is toward the mature end of DFSS, and begins the transition into Six-Sigma for safety assessments in a production process.

Homogeneous Charge Compression Ignition (HCCI) engines are currently of great interest as a future alternative to Diesel and Spark Ignition engines because of HCCI's potential to achieve high efficiency with very low NOx emissions. However, significant technical barriers remain to practical implementation of HCCI engines: difficult-to-control combustion, low power density, rapid pressure rise, and high hydrocarbon and carbon monoxide emissions. To overcome some of these barriers, operational strategies that involve relaxing the constraint of truly “homogeneous” HCCI combustion have been studied. The phrase “Premixed Charge Compression Ignition” or “PCCI” combustion can be used to describe this class of combustion processes, in which combustion occurs similarly to HCCI engines as a non-mixing controlled, chemical kinetics dominated, auto-ignition process, but the fuel, air, and residual gas mixture need not be homogeneous.

Autoignition of the five distinct isomers of hexane is studied experimentally under motored engine conditions and computationally using a detailed chemical kinetic reaction mechanism. Computed and experimental results are compared and used to help understand the chemical factors leading to engine knock in spark-ignited engines and the molecular structure factors contributing to octane rating for hydrocarbon fuels. The kinetic model reproduces observed variations in critical compression ratio with fuel structure, and it also provides intermediate and final product species concentrations in much better agreement with observed results than has been possible previously. In addition, the computed results provide insights into the kinetic origins of fuel octane sensitivity.

This paper discusses the gas-phase reaction mechanisms for removal of NOx in a plasma. The effect of oxygen content on the competition between the reduction and oxidation processes is discussed. The effect of the electron kinetic energy distribution on the radical production and subsequent chemistry is then discussed in order to predict the best performance that can be achieved for NOx reduction using the plasma alone. The fundamental limit on the minimum electrical energy consumption that will be required to implement NOx reduction in any type of plasma reactor is established.

We have conducted a detailed numerical analysis of HCCI engine operation at low loads to investigate the sources of HC and CO emissions and the associated combustion inefficiencies. Engine performance and emissions are evaluated as fueling is reduced from typical HCCI conditions, with an equivalence ratio ϕ = 0.26 to very low loads (ϕ = 0.04). Calculations are conducted using a segregated multi-zone methodology and a detailed chemical kinetic mechanism for iso-octane with 859 chemical species. The computational results agree very well with recent experimental results. Pressure traces, heat release rates, burn duration, combustion efficiency and emissions of hydrocarbon, oxygenated hydrocarbon, and carbon monoxide are generally well predicted for the whole range of equivalence ratios. The computational model also shows where the pollutants originate within the combustion chamber, thereby explaining the changes in the HC and CO emissions as a function of equivalence ratio.

Gasoline consists of many different classes of hydrocarbons, such as paraffins, olefins, aromatics, and cycloalkanes. In this study, a surrogate gasoline reaction mechanism is developed, and it has one representative fuel constituent from each of these classes. These selected constituents are iso-octane, n-heptane, 1-pentene, toluene, and methyl-cyclohexane. The mechanism was developed in a step-wise fashion, adding submechanisms to treat each fuel component. Reactions important for low temperature oxidation (<1000K) and cross-reactions among different fuels are incorporated into the mechanism. The mechanism consists of 1328 species and 5835 reactions. A single-zone engine model is used to evaluate how well the mechanism captures autoignition behavior for conditions corresponding to homogeneous charge compression ignition (HCCI) engine operation.

Computational simulations of the Modified Ground Transportation System1 (M-GTS), a 1/14th-scale simplified tractor-trailer geometry, are performed at both laboratory and full-scale Reynolds numbers using the NASA overset grid code OVERFLOW2. Steady Reynolds' Averaged Navier-Stokes (RANS) simulations are conducted to deepen the understanding of tractor-trailer gap flow structure, and to ascertain the time-averaged efficacy of tractor cab extenders and trailer-face splitter plates in reducing aerodynamic drag in typical crosswinds. Results of lab-scale simulations compare favorably to body force and particle image velocimetry (PIV) data obtained from University of Southern California (USC) experiments for two tractor-trailer gap lengths. Full-scale simulations highlight model geometry limitations and allude to the use of splitter plates in place of, or in conjunction with, tractor cab extenders.

We have developed a model of the diesel fuel injection process for application to analysis of low temperature non-sooting combustion. The model uses a simplified mixing correlation and detailed chemical kinetics to analyze a parcel of fuel as it moves along the fuel jet, from injection to evaporation and ignition. The model predicts chemical composition and soot precursors, and is applied at conditions that result in low temperature non-sooting combustion. Production of soot precursors is the first step toward production of soot, and modeling precursor production is expected to give insight into the overall evolution of soot inside the engine. The results of the analysis show that the model has been successful in describing many of the observed characteristics of low temperature combustion.

Homogeneous Charge Compression Ignition (HCCI) combustion is a process dominated by chemical kinetics of the fuel-air mixture. The hottest part of the mixture ignites first, and compresses the rest of the charge, which then ignites after a short time lag. Crevices and boundary layers generally remain too cold to react, and result in substantial hydrocarbon and carbon monoxide emissions. Turbulence has little effect on HCCI combustion, and may be most important as a factor in determining temperature gradients and boundary layer thickness inside the cylinder. The importance of thermal gradients inside the cylinder makes it necessary to use an integrated fluid mechanics-chemical kinetics code for accurate predictions of HCCI combustion. However, the use of a fluid mechanics code with detailed chemical kinetics is too computationally intensive for today's computers.

Plasma reactors can be operated as a particulate trap or as a NOx converter. Particulate trapping in a plasma reactor can be accomplished by electrostatic precipitation. The soluble organic fraction of the trapped particulates can be utilized for the hydrocarbon-enhanced oxidation of NO to NO2. The NO2 can then be used to non-thermally oxidize the carbon fraction of the particulates. The oxidation of the carbon fraction by NO2 can lead to reduction of NOx or backconversion of NO2 to NO. This paper examines the hydrocarbon and electrical energy density requirements in a plasma for maximum NOx conversion in both heavy-duty and light-duty diesel engine exhaust. The energy density required for complete oxidation of hydrocarbons is also examined and shown to be much greater than that required for maximum NOx conversion. The reaction of NO2 with carbon is shown to lead mainly to backconversion of NO2 to NO.

Several catalytic aftertreatment technologies rely on the conversion of NO to NO2 to achieve efficient reduction of NOx and particulates in diesel exhaust. These technologies include the use of selective catalytic reduction of NOx with hydrocarbons, NOx adsorption, and continuously regenerated particulate trapping. These technologies require low sulfur fuel because the catalyst component that is active in converting NO to NO2 is also active in converting SO2 to SO3. The SO3 leads to increase in particulates and/or poison active sites on the catalyst. A non-thermal plasma can be used for the selective partial oxidation of NO to NO2 in the gas-phase under diesel engine exhaust conditions. This paper discusses how a non-thermal plasma can efficiently oxidize NO to NO2 without oxidizing SO2 to SO3.

This paper proposes a structure for the diesel combustion process based on a combination of previously published and new results. Processes are analyzed with proven chemical kinetic models and validated with data from production-like direct injection diesel engines. The analysis provides new insight into the ignition and particulate formation processes, which combined with laser diagnostics, delineates the two-stage nature of combustion in diesel engines. Data are presented to quantify events occurring during the ignition and initial combustion processes that form soot precursors. A framework is also proposed for understanding the heat release and emission formation processes.

This work investigates a control system for HCCI engines, where thermal energy from exhaust gas recirculation (EGR) and compression work in the supercharger are either recycled or rejected as needed. HCCI engine operation is analyzed with a detailed chemical kinetics code, HCT (Hydrodynamics, Chemistry and Transport), that has been extensively modified for application to engines. HCT is linked to an optimizer that determines the operating conditions that result in maximum brake thermal efficiency, while meeting the restrictions of low NOx and peak cylinder pressure. The results show the values of the operating conditions that yield optimum efficiency as a function of torque and RPM. For zero torque (idle), the optimizer determines operating conditions that result in minimum fuel consumption. The optimizer is also used for determining the maximum torque that can be obtained within the operating restrictions of NOx and peak cylinder pressure.

Nitric Oxide (NO) can significantly influence the autoignition reactivity and this can affect knock limits in conventional stoichiometric SI engines. Previous studies also revealed that the role of NO changes with fuel type. Fuels with high RON (Research Octane Number) and high Octane Sensitivity (S = RON - MON (Motor Octane Number)) exhibited monotonically retarding knock-limited combustion phasing (KL-CA50) with increasing NO. In contrast, for a high-RON, low-S fuel, the addition of NO initially resulted in a strongly retarded KL-CA50 but beyond the certain amount of NO, KL-CA50 advanced again. The current study focuses on same high-RON, low-S Alkylate fuel to better understand the mechanisms responsible for the reversal in the effect of NO on KL-CA50 beyond a certain amount of NO.