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With the development of advanced ABE fermentation technology, the volumetric percentage of acetone, butanol and ethanol in the bio-solvents can be precisely controlled. To seek for an optimized volumetric ratio for ABE-diesel blends, the previous work in our team has experimentally investigated and analyzed the combustion features of ABE-diesel blends with different volumetric ratio (A: B: E: 6:3:1; 3:6:1; 0:10:0, vol. %) in a constant volume chamber. It was found that an increased amount of acetone would lead to a significant advancement of combustion phasing whereas butanol would compensate the advancing effect. Both spray dynamic and chemistry reaction dynamic are of great importance in explaining the unique combustion characteristic of ABE-diesel blend. In this study, a semi-detailed chemical mechanism is constructed and used to model ABE-diesel spray combustion in a constant volume chamber.

The modeling of fuel jet atomization is key in the characterization of Internal Combustion (IC) engines, and 3D Computational Fluid Dynamics (CFD) is a recognized tool to provide insights for design and control purposes. Multi-hole injectors with counter-bored nozzle are the standard for Gasoline Direct Injection (GDI) applications and the Spray-G injector from the Engine Combustion Network (ECN) is considered the reference for numerical studies, thanks to the availability of extensive experimental data. In this work, the behavior of the Spray-G injector is simulated in a constant volume chamber, ranging from sub-cooled (nominal G) to flashing conditions (G2), validating the models on Diffused Back Illumination and Phase Doppler Anemometry data collected in vaporizing inert conditions.

In this work, an efficient and unified combustion model is introduced to simulate the flame propagation, diffusion-controlled combustion, and chemically-driven ignition in both SI and CI engine operation. The unified model is constructed upon a G-equation model which addresses the premixed flame propagation. The concept of the Livengood-Wu integral is used with tabulated ignition delay data to account for the chemical kinetics which is responsible for the spontaneous ignition of fuel-air mixture. A set of rigorously defined operations are used to couple the evolution of the G scalar field and the Livengood-Wu integral. The diffusion-controlled combustion is simulated equivalent to applying the Burke-Schumann limit. The combined model is tested in the simulation of the premixed SI combustion in a constant volume chamber, as well as the CI combustion in a conventional small bore diesel engine.

A new approach of NOx reduction in the compression-ignition engine is introduced in this work. The previous research has shown that during the combustion stage, the high temperature ignition tends to occur early at the near-stoichiometric region where the combustion temperature is high and majority of NOx is formed; Therefore, it is desirable to burn the leaner region first and then the near-stoichiometric region, which inhibits the temperature rise of the near-stoichiometric region and consequently suppresses the formation of NOx. Such inverted ignition sequence requires mixture with inverted phi-sensitivity. Fuel selection is performed based on the criteria of strong ignition T-sensitivity, negligible negative temperature coefficient (NTC) behavior, and large heat of vaporization (HoV).

The motivation of the present work was to understand the mechanism by which alcohols produce less aromatic species in their combustion process than an equal amount of hydrocarbon with similar molecular structure does. Due to its numerous advantages over short-chain alcohols, butanol has been considered very promising in soot reduction. Excluding the influence of spray, vaporization and mixing process in engine cases, an adiabatic constant-pressure reactor model was applied to investigate the effect of butanol additives on aromatic species, which are known to be soot precursors, in fuel-rich butane flames. To keep the carbon flux constant, 5% and 10% oxygen by mass of the fuel were added to butane using butanol additive, respectively. Based on the soot reduction effects proposed in literature, effects on temperature, key radical concentrations and the carbon removal from the pathway to aromatic species were considered to identify the major mechanism of reduction in aromatic species.

This work presents a comprehensive computational study of diesel - natural gas (NG) dual fuel engine. A complete computational model is developed for the operation of a diesel - NG dual fuel engine modified from an AVL 5402 single cylinder diesel test engine. The model is based on the KIVA-3V program and includes customized sub-models. The model is validated against test cell measurements of both pure diesel and dual fuel operation. The effects of NG on ignition and combustion in dual fuel operation are analyzed in detail. Zero-dimensional computations with a diesel surrogate reaction mechanism are conducted to discover the effects of NG on ignition and combustion and to reveal the fundamental chemical mechanisms behind such effects. Backed by the detailed theoretical analysis, the engine operation parameters are optimized with genetic algorithm (GA) for the dual fuel operation of the modified AVL 5402 test engine.

Butanol, which is a renewable biofuel, has been regarded as a promising alternative fuel for internal combustion engines. When blended with diesel and applied to pilot ignited natural gas engines, butanol has the capability to achieve lower emissions without sacrifice on thermal efficiency. However, high blend ratio of butanol is limited by its longer ignition delay caused by the higher latent heat and higher octane number, which restricts the improvement of emission characteristics. In this paper, the potential of increasing butanol blend ratio by adding hot exhaust gas recirculation (EGR) is investigated. 3D CFD model based on a detailed kinetic mechanism was built and validated by experimental results of natural gas engine ignited by diesel/butanol blends. The effects of hot EGR is then revealed by the simulation results of the combustion process, heat release traces and also the emissions under different diesel/butanol blend ratios.

Ignition location is one of the important factors that affect the thermal efficiency, exhaust emissions and knock sensitivity in premixed-charge ignition engines. However, the ignition initiation locations of pre-chamber generated turbulent jet ignition, which is a promising ignition enhancement method, are not clearly understood due to the complex physics behind it. Motivated by this, the ignition initiation location of a transient turbulent jet in a constant volume combustor is analyzed by the use of computational fluid dynamics (CFD) simulations. In the CFD simulations of this work, commercial codes KIVA-3 V release 2 and an in-house-developed chemical solver with a detailed mechanism for H2/air mixtures are used. Comparisons are performed between simulated and experimental ignition initiation locations, and they agree well with one another. A detailed parametric study of the influence of in-cylinder temperature on the ignition initiation location is also performed.

An efficient multi-component fuel droplet vaporization model has been developed in this work using discrete approach. The precise modeling of droplet vaporization process is divided into two parts: vapor-phase and liquid-phase sub-models. Temporal evolution of flow inside the droplet is considered to describe the transient behavior introduced by the slow diffusion process. In order to account for the internal circulation motion, surface regression and finite diffusion without actually resolving the spatial governing equations within the liquid phase, a set of ordinary differential equations is applied to describe the evolution of the non-uniform distributions of universal diffusional variables, i.e. temperature and species mass fraction. The differences between the droplet surface and bulk mean states are modeled by constructing a quasi-1D frame; the effect of the internal circulations is taken into consideration by using the effective diffusivity rather than physical diffusivity.

As engine researchers are facing the task of designing more powerful, more fuel efficient and less polluting engines, a large amount of research has been focused towards homogeneous charge compression ignition (HCCI) operation for diesel engines. Ignition timing of HCCI operation is controlled by a number of factors including intake temperatures, exhaust gas recirculation (EGR) and injection timing to name a few. This study focuses on the computational modeling of an optically accessible high-speed direct-injection (HSDI) small bore diesel engine. In order to capture the phenomena of HCCI operation, the KIVA computational code package has been outfitted with an improved and optimized Shell autoignition model, the extended Zeldovich thermal NOx model, and soot formation and oxidation models. With the above named models in place, several cases were computed and compared to experimentally measured data and captured images of the DIATA test engine.

A numerical investigation of air-fuel mixing in gasoline direct-injection (GDI) engines is presented in this paper. The primary goal of this study is to demonstrate the importance of fuel representation. In the past studies, fuel has been usually modeled as a single component substance. However, most fuels are mixtures of hydrocarbons with diverse boiling points, resulting in mixture vaporization behavior substantially different from single-component behavior. This study presents a newly developed multicomponent vaporization model, which takes into account important mechanisms such as preferential vaporization, internal circulation, surface regression, and non-ideal behavior in high-pressure environments. A sheet spray atomization model was also used to calculate the disintegration of the liquid sheet and the breakup of the subsequent droplets. The results of a single-component fuel representation and a multicomponent fuel representation were compared.

In the present study, we developed a reduced chemical reaction mechanism consisted of n-heptane and toluene as surrogate fuel species for diesel engine combustion simulation. The LLNL detailed chemical kinetic mechanism for n-heptane was chosen as the base mechanism. A multi-technique reduction methodology was applied, which included directed relation graph with error propagation and sensitivity analysis (DRGEPSA), non-essential reaction elimination, reaction pathway analysis, sensitivity analysis, and reaction rate adjustment. In a similar fashion, a reduced toluene mechanism was also developed. The reduced n-heptane and toluene mechanisms were then combined to form a diesel surrogate mechanism, which consisted of 158 species and 468 reactions. Extensive validations were conducted for the present mechanism with experimental ignition delay in shock tubes and laminar flame speeds under various pressures, temperatures and equivalence ratios related to engine conditions.

A multi-step acetone-butanol-ethanol (ABE) phenomenological soot model was proposed and implemented into KIVA-3V Release 2 code. Experiments were conducted in an optical constant volume combustion chamber to investigate the combustion and soot emission characteristics under the conditions of 1000 K initial temperature with various oxygen concentrations (21%, 16%, 11%). Multi-dimensional computational fluid dynamics (CFD) simulations were conducted in conjunction under the same operation conditions. The predicted soot mass traces showed good agreement with experimental data. As ambient oxygen decreased from 21% to 11%, ignition delay retarded and the distribution of temperature became more homogenous. Compared to 21% ambient oxygen, the peak value of total soot mass at 16% oxygen concentration was higher due to the suppressed soot oxidation mechanism.

The numerical models presented in this study are established based on discrete phase model (DPM) of spray dispersion and evaporation considering the cold wall operating condition of port injection system. All the models were implemented into the CFD software FLUENT. Gas flow and film flow and spray are coupled by mass, momentum and energy transfer due to spray impingement, film evaporation and surface shear stress. Influences of impact parameters including injection height, injection duration and injection angle on the formation and evaporation of wall-film are discussed. The results show that, with the increase of injection height, the maximum film thickness and wall film ratio decrease, and fuel vapor mass ratio increases. The reductions of film thickness and wall film ratio are not obvious as the increasing of injection height. Extending the injection duration could add the maximum film thickness and film area.