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This work numerically investigates the detailed combustion kinetics of partially premixed combustion (PPC) in a diesel engine under three different premixed ratio fuel conditions. A reduced Primary Reference Fuel (PRF) chemical kinetics mechanism was coupled with CONVERGE-SAGE CFD model to predict PPC combustion under various operating conditions. The experimental results showed that the increase of premixed ratio (PR) fuel resulted in advanced combustion phasing. To provide insight into the effects of PR on ignition delay time and key reaction pathways, a post-process tool was used. The ignition delay time is related to the formation of hydroxyl (OH). Thus, the validated Converge CFD code with the PRF chemistry and the post-process tool was applied to investigate how PR change the formation of OH during the low-to high-temperature reaction transition. The reaction pathway analyses of the formations of OH before ignition time were investigated.

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.

HTL is a kind of biodiesel converted from wet biowaste via hydrothermal liquefaction (HTL), which has drawn increasing attention in recent years due to its wide range of raw materials (algae, swine manure, and food processing waste). However, from the previous experiments done in a constant volume chamber, it was observed that the presence of 20% of HTL in the blend produced as much soot as pure diesel at in chamber environment oxygen ratio of 21%, and even more soot at low oxygen ratios. It was also observed that n-butanol addition could reduce the soot emission of diesel significantly under all tested conditions. In this work, the spray and combustion characteristics of HTL and diesel blends with n-butanol added were investigated in a constant volume chamber. The in-chamber temperature and oxygen ranged from 800 to 1200 K and 21% to 13%, respectively, covering both conventional and low-temperature combustion (LTC) regimes.

Liquefied natural gas (LNG) engine could provide both reduced operating cost and reduction of greenhouse gas (GHG) emissions. Stoichiometric operation with EGR and the three-way catalyst has become a potential approach for commercial LNG engines to meet the Euro VI emissions legislation. In the current study, numerical investigations on the knocking tendency of several combustion chambers with different geometries and corresponding performances were conducted using CONVERGE CFD code with G-equation flame propagation model coupled with a reduced natural gas chemical kinetic mechanism. The results showed that the CFD modeling approach could predict the knock phenomenon in LNG engines reasonably well under different thermodynamic and flow field conditions.

The application of oxygen-enriched or oxy-fuel combustion coupled with carbon capture and storage technology has zero carbon dioxide emission potential in the boiler and gas turbine of the power plant. However, the oxygen-enriched combustion with high oxygen level has few studies in internal combustion engines. The fundamental issues and challenges of high oxygen level are the great differences in the physical properties and chemical effects compared with the combustion in air condition. As a consequence, the diesel spray combustion characteristics at high oxygen level were investigated in an optical constant volume vessel. The oxygen volume fraction of tested gas was from 21% to 70%, buffered with argon. The high-speed color camera was used to record the natural flame luminosity.

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.

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).

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.

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 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.

In the current, numerical study RCCI combustion and emission characteristics using various fuel strategies are investigated, including methanol, ethanol, n-butanol and gasoline as the low reactivity fuel, and diesel fuel as the high reactivity fuel. A reduced Primary Reference Fuel (PRF)-alcohol chemical kinetic mechanism was coupled with a computational fluid dynamic (CFD) code to predict RCCI combustion under various operating conditions. The results show that a higher quantity of diesel was required to maintain the same combustion phasing with alcohol-diesel fuel blends, and the combustion durations and pressure rise rates of methanol-diesel (MD) and ethanol-diesel (ED) cases were much shorter and higher than those of gasoline-diesel (GD) and n-butanol-diesel (nBD) cases. The simulations also investigated the sensitivities of the direct injection strategies, intake temperature and premixed fuel ratio on RCCI combustion phasing control.

Reactivity Controlled Compression Ignition (RCCI) has been shown to be an attractive concept to achieve clean and high efficiency combustion. RCCI can be realized by applying two fuels with different reactivities, e.g., diesel and gasoline. This motivates the idea of using a single low reactivity fuel and direct injection (DI) of the same fuel blended with a small amount of cetane improver to achieve RCCI combustion. In the current study, numerical investigation was conducted to simulate RCCI and HCCI combustion and emissions with various fuels, including gasoline/diesel, iso-butanol/diesel and iso-butanol/iso-butanol+di-tert-butyl peroxide (DTBP) cetane improver. A reduced Primary Reference Fuel (PRF)-iso-butanol-DTBP mechanism was formulated and coupled with the KIVA computational fluid dynamic (CFD) code to predict the combustion and emissions of these fuels under different operating conditions in a heavy duty diesel engine.

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.

This work concerns the oxidation of biodiesel surrogates in a CI engine. An experimental study has been carried out in a single-cylinder common-rail CI engine with soybean biodiesel and two biodiesel surrogates containing neat methyl decanoate and methyl decanoate/n-heptane blends. Tests have been conducted with various intake oxygen concentrations ranging from 21% to approximately 9% at intake temperatures of 25°C and 50°C. The results showed that the ignition delay and smoke emissions of neat methyl decanoate were closer to that of soybean biodiesel as compared with methyl decanoate/n-heptane blends. A reduced chemical kinetic mechanism for the oxidation of methyl decanoate has been developed and applied to model internal combustion engines. A KIVA code, coupled with the Chemkin chemistry solver, was used as the computational platforms. The effects of various intake oxygen concentrations on the in-cylinder emissions of OH and soot were discussed.

This paper describes numerical simulations that compare the performance of two combustion CFD models against experimental data, and evaluates the effects of combustion and spray model constants on the predicted combustion and emissions under various operating conditions. The combustion models include a Characteristic Time Combustion (CTC) model and CHEMKIN with reduced chemistry models integrated in the KIVA-3Vr2 CFD code. The diesel spray process was modeled using an updated version of the KH-RT spray model that features a gas jet submodel to help reduce numerical grid dependencies, and the effects of both the spray and combustion model constants on combustion and emissions were evaluated. In addition, the performance of two soot models was compared, namely a two-step soot model, and a more detailed model that considers soot formation from PAH precursors.