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The possibility to operate current diesel engines in dual-fuel mode with the addition of an alternative fuel is fundamental to accelerate the energy transition to achieve carbon neutrality. The simulation of the dual- fuel combustion process with 0D/1D combustion models is fundamental for the performance prediction, but still particularly challenging, due to chemical interactions of the mixture. The authors defined a novel data-driven workflow for the development of combustion reaction mechanisms and used it to generate a dual-fuel mechanism for Ammonia and Diesel Primary Reference Fuels (DPRF) suitable for efficient combustion simulations in heavy duty engines, with variable cetane number Diesel fuels. A baseline reaction mechanism was created by merging the detailed ammonia mechanism by Glarborg et al. with reaction pathways for n- hexadecane and 2,2,4,4,6,8,8-heptamethylnonane from a well-established multi-component fuel mechanism.

We propose a novel dual-fuel combustion model for simulating heavy-duty engines with the G-Equation. Dual-Fuel combustion strategies in such engines features direct injection of a high-reactivity fuel into a lean, premixed chamber which has a high resistance to autoignition. Distinct combustion modes are present: the DI fuel auto-ignites following chemical ignition delay after spray vaporization and mixing; a reactive front is formed on its surroundings; it develops into a well-structured turbulent flame, which propagates within the premixed charge. Either direct chemistry or the flame-propagation approach (G- Equation), taken alone, do not produce accurate results. The proposed Dual-Fuel model decides what regions of the combustion chamber should be simulated with either approach, according to the local flame state; and acts as a “kernel” model for the G- Equation model. Direct chemistry is run in the regions where a premixed front is not present.

Due to the new challenge of meeting number-based regulations for particulate matter (PM), a numerical and experimental study has been conducted to better understand particulate formation in engines fuelled with compressed natural gas. The study has been conducted on a Heavy-Duty, Euro VI, 4-cylinder, spark ignited engine, with multipoint sequential phased injection and stoichiometric combustion. For the experimental measurements two different instruments were used: a condensation particle counter (CPC) and a fast-response particle size spectrometer (DMS) the latter able also to provide a particle size distribution of the measured particles in the range from 5 to 1000 nm. Experimental measurements in both stationary and transient conditions were carried out. The data using the World Harmonized Transient Cycle (WHTC) were useful to detect which operating conditions lead to high numbers of particles. Then a further transient test was used for a more detailed and deeper analysis.

The present experimental engine efficiency study explores the effects of intake pressure and temperature, and premixed and global equivalence ratios on gross thermal efficiency (GTE) using the reactivity controlled compression ignition (RCCI) combustion strategy. Experiments were conducted in a heavy-duty single-cylinder engine at constant net load (IMEPn) of 8.45 bar, 1300 rev/min engine speed, with 0% EGR, and a 50% mass fraction burned combustion phasing (CA50) of 0.5°CA ATDC. The engine was port fueled with E85 for the low reactivity fuel and direct injected with 3.5% 2-ethylhexyl nitrate (EHN) doped into 91 anti-knock index (AKI) gasoline for the high-reactivity fuel. The resulting reactivity of the enhanced fuel corresponds to an AKI of approximately 56 and a cetane number of approximately 28. The engine was operated with a wide range of intake pressures and temperatures, and the ratio of low- to high-reactivity fuel was adjusted to maintain a fixed speed-phasing-load condition.

Real transportation fuels, such as gasoline and diesel, are mixtures of thousands of different hydrocarbons. For multidimensional engine applications, numerical simulations of combustion of real fuels with all of the hydrocarbon species included exceeds present computational capabilities. Consequently, surrogate fuel models are normally utilized. A good surrogate fuel model should approximate the essential physical and chemical properties of the real fuel. In this work, we present a novel methodology for the formulation of surrogate fuel models based on local optimization and sensitivity analysis technologies. Within the proposed approach, several important fuel properties are considered. Under the physical properties, we focus on volatility, density, lower heating value (LHV), and viscosity, while the chemical properties relate to the chemical composition, hydrogen to carbon (H/C) ratio, and ignition behavior. An error tolerance is assigned to each property for convergence checking.

Reactivity Controlled Compression Ignition (RCCI) is an engine combustion strategy that utilizes in-cylinder fuel blending to produce low NOx and PM emissions while maintaining high thermal efficiency. Previous RCCI research has been investigated in single-cylinder heavy-duty engines [1, 2, 3, 4, 5, 6]. The current study investigates RCCI operation in a light-duty multi-cylinder engine over a wide number of operating points representing vehicle operation over the US EPA FTP test. Similarly, previous RCCI engine experiments have used petroleum based fuels such as ultra-low sulfur diesel fuel (ULSD) and gasoline, with some work done using high percentages of biofuels, namely E85 [7]. The current study was conducted to examine RCCI performance with moderate biofuel blends, such as E20 and B20, as compared to conventional gasoline and ULSD.

A single-cylinder light-duty diesel engine was used to investigate dual fuel reactivity controlled compression ignition (RCCI) operated with two different fuel combinations: gasoline/diesel fuel and methanol/diesel fuel. The engine was operated over a range of conditions, from 1500 to 2300 rpm and 3.5 to 17 bar gross IMEP. Using the stock re-entrant piston bowl geometry, both fuel combinations were able to achieve low NOx and PM emissions with a peak gross indicated efficiency of 48%. However, at light load conditions both gasoline and methanol yielded poorer combustion efficiencies. Previous studies have shown that the high-levels of piston induced mixing that are created by the stock piston are not required, and in fact are detrimental due to increased heat transfer losses, for premixed combustion. Thus a modified piston featuring a shallow, flat piston bowl with nearly no squish land was also investigated.

The focus of the present study was to characterize the fuel reactivity of high octane number fuels (i.e., low fuel reactivity), namely gasoline, ethanol, and methanol when mixed with cetane improvers under lean, premixed combustion conditions. Two commercially available cetane improvers, 2-ethylhexyl nitrate and di-tert-butyl peroxide, were used in the study. First, blends of the primary reference fuels iso-octane and n-heptane were port injected under fixed operating conditions. The resulting combustion phasings were used to generate effective PRF number maps. Then, blends of the aforementioned base fuels and cetane improvers were tested under the same lean premixed conditions as the PRF blends. Based on the combustion phasing results of the base fuel and cetane improver mixture, the effective PRF number, or octane number, could be determined.

A comprehensive biodiesel combustion model is presented for use in multi-dimensional engine simulations. The model incorporates realistic physical properties in a vaporization model developed for multi-component fuel sprays and applies an improved mechanism for biodiesel combustion chemistry. Previously, a detailed mechanism for methyl decanoate and methyl-9-decenoate was reduced from 3299 species to 85 species to represent the components of biodiesel fuel. In this work, a second reduction was performed to further reduce the mechanism to 69 species. Steady and unsteady spray simulations confirmed that the model adequately reproduced liquid penetration observed in biodiesel spray experiments. Additionally, the new model was able to capture expected fuel composition effects with low-volatility components and fuel blend sprays penetrating further.

Many recent studies have shown that the Reactivity Controlled Compression Ignition (RCCI) combustion strategy can achieve high efficiency with low emissions. However, it has also been revealed that RCCI combustion is difficult at high loads due to its premixed nature. To operate at moderate to high loads with gasoline/diesel dual fuel, high amounts of EGR or an ultra low compression ratio have shown to be required. Considering that both of these approaches inherently lower thermodynamic efficiency, in this study natural gas was utilized as a replacement for gasoline as the low-reactivity fuel. Due to the lower reactivity (i.e., higher octane number) of natural gas compared to gasoline, it was hypothesized to be a better fuel for RCCI combustion, in which a large reactivity gradient between the two fuels is beneficial in controlling the maximum pressure rise rate.

Premixed compression ignition (PCI) strategies offer the potential for simultaneously low NOx and soot emissions and diesel-like efficiency. However, these strategies are generally confined to low loads due to difficulties controlling the combustion phasing and heat release rate. Recent experiments have demonstrated that dual-fuel reactivity-controlled compression ignition (RCCI) combustion can improve PCI combustion control and expand the PCI load range. Previous studies have explored RCCI operation using port-fuel injection (PFI) of gasoline and direct-injection (DI) of diesel fuel. In this study, experiments are performed using a light-duty, single-cylinder research engine to investigate RCCI combustion using a single fuel with the addition of a cetane improver 2-ethylhexyl nitrate (EHN). The fuel delivery strategy consists of port-fuel injection of E10 (i.e., 10% ethanol in gasoline) and direct-injection of E10 mixed with 3% EHN.

Biodiesel-fueled engine simulations were performed using the KIVA3v-Release 2 code coupled with Chemkin-II for detailed chemistry. The model incorporates a reduced mechanism that was created from a methyl decanoate/methyl-9-decenoate mechanism developed at the Lawrence Livermore National Laboratory. A combination of Directed Relation Graph, chemical lumping, and limited reaction rate tuning was used to reduce the detailed mechanism from 3299 species and 10806 reactions to 77 species and 209 reactions. The mechanism was validated against its detailed counterpart and predicted accurate ignition delay times over a range of relevant operating conditions. The mechanism was then combined with the ERC PRF mechanism to include n-heptane as an additional fuel component. The biodiesel mechanism was applied in KIVA using a discrete multi-component model with accurate physical properties for the five common components of real biodiesel fuel.

Engine experiments and multi-dimensional modeling were used to explore Reactivity Controlled Compression Ignition (RCCI) to realize highly-efficient combustion with near zero levels of NOx and PM. In-cylinder fuel blending using port-fuel-injection of a low reactivity fuel and optimized direct-injection of higher reactivity fuels was used to control combustion phasing and duration. In addition to injection and operating parameters, the study explored the effect of fuel properties by considering both gasoline-diesel dual-fuel operation, ethanol (E85)-diesel dual fuel operation, and a single fuel gasoline-gasoline+DTBP (di-tert butyl peroxide cetane improver). Remarkably, high gross indicated thermal efficiencies were achieved, reaching 59%, 56%, and 57% for E85-diesel, gasoline-diesel, and gasoline-gasoline+DTBP respectively.

A vaporization model for realistic multi-component fuel sprays is described. The equilibrium at the interface between liquid droplets and the surrounding gas is obtained based on the UNIFAC method, which considers non-ideal molecular interactions that can greatly enhance or suppress the vaporization of the components in the system compared to predictions from ideal mixing using Raoult's Law, especially for polar fuels. The present results using the UNIFAC method are shown to be able to capture the azeotropic behaviors of polar molecule blends, such as mixtures of benzene and ethanol, benzene and iso-propanol, and ethanol and water [1]. Predicted distillation curves of mixtures of ethanol and multi-component gasoline surrogates are compared to those from experiments, and the model gives good improvements on predictions of the distillation curves for initial ethanol volume fractions ranging from 0% to 100%.

The development of a new Nitric Oxide (NOx) reaction mechanism has been conducted by adding species, including hydrogen cyanide (HCN) and the CH radical to a reduced chemistry diesel combustion model. The additional chemical reactions were added to the ERC's reduced 12-step NOx mechanism, which consists of N, NO, N2O, and NO2. The new NOx mechanism was implemented into the KIVA/ERC-CHEMKIN code and was found to be able to predict the experimentally observed trend that the amount of engine-out NOx decreases as engine load is increased, which is not reproduced by the current reduced NOx mechanism. HCN and CH were found to be species that bridge CxHy products and N radicals via the reaction CH+N2→HCN+N under high equivalence ratio conditions, and Zeldovich NO formation is suppressed by the formation of HCN, a species in the Fenimore NO formation pathway. The additional species and reactions were also found to influence the prediction of engine-out soot emissions.

In the present study a reduced chemical reaction mechanism for biodiesel surrogate fuel was developed and validated for multi-dimensional engine combustion simulations. An existing detailed methyl butanoate mechanism that contained 264 species and 1219 reactions was chosen to represent the oxygenated portion of the fuel. The reduction process included flux analysis, ignition sensitivity analysis, and optimization of reaction rate constants under constant volume conditions. The current reduced mechanism consists of 41 species and 150 reactions and gives predictions in excellent agreement with those of the comprehensive mechanism. In order to validate the mechanism under biodiesel-fueled engine conditions, it was combined with another skeletal mechanism for n-heptane oxidation. This combined reaction mechanism can be used to adjust the energy content of the fuel, and account for diesel/biodiesel blend engine simulations.

In this study we identify components of a typical biodiesel fuel and estimate both their individual and mixed thermo-physical and transport properties. We then use the estimated mixture properties in computational simulations to gauge the extent to which combustion is modified when biodiesel is substituted for conventional diesel fuel. Our simulation studies included both conventional diesel combustion (DI) and premixed charge compression ignition (PCCI). Preliminary results indicate that biodiesel ignition is significantly delayed due to slower liquid evaporation, with the effects being more pronounced for DI than PCCI. The lower vapor pressure and higher liquid heat capacity of biodiesel are two key contributors to this slower rate of evaporation. Other physical properties are more similar between the two fuels, and their impacts are not clearly evident in the present study.

The combustion and emissions of a diesel/natural gas dual-fuel engine are studied. Available engine experimental data demonstrates that the dual-fuel configuration provides a potential alternative to diesel engine operation for reducing emissions. The experiments are compared to multi-dimensional model results. The computer code used is based on the KIVA-3V code and consists of updated sub-models to simulate more accurately the fuel spray atomization, auto-ignition, combustion and emissions processes. The model results show that dual-fuel engine combustion and emissions are well predicted by the present multi-dimensional model. Significant reduction in NOx emissions is observed in both the experiments and simulations when natural gas is substituted for diesel fuel. The HC emissions are under predicted by numerical model as the natural gas substitution is increased.

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.

Controlling start of ignition in Homogenous Charge Compression Ignition (HCCI) engines remains a major challenge. Here we have investigated changes in intake charge composition and its effects on ignition delay for natural gas based HCCI engine operation. In particular, we have investigated the effects of small amounts of nitrogen dioxide (NO2) on operating characteristics. Previous research had shown that NOx presence might attenuate natural gas ignition. The hypothesized catalytic effect of NOx on methane ignition at HCCI conditions was experimentally confirmed in a custom built engine. The problem was further studied in both zero and multidimensional numerical engine simulations with detailed chemistry. The simulations were used to complete a reaction rate sensitivity analysis to elucidate the controlling chemistry, and further confirm that a significant shift in ignition phasing is produced with the addition of just several ppm by volume of NO2 or NOx (NO + NO2).