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Designing advanced, clean and fuel-efficient engines requires detailed understanding of fuel chemistry. While knowledge of fuel combustion chemistry has grown rapidly in recent years, the representation of conventional fossil fuels in full detail is still intractable. A popular approach is to use a model-fuel or surrogate blend that can mimic various characteristics of a conventional fuel. Despite the use of surrogate blends, there remains a gap between detailed chemistry and its utilization in computational fluid dynamics (CFD), due to the prohibitive computational cost of using thousands of chemical species in large numbers of computational cells. This work presents a set of software tools that help to enable the use of detailed chemistry in representing conventional fuels in CFD simulation. The software tools include the Surrogate Blend Optimizer and a suite of automated mechanism reduction strategies.

To address the growing need for accurate predictions of combustion phasing and emissions for development of advanced engines, a more accurate definition of model fuels and their associated chemical-kinetics mechanisms are necessary. Wide variations in street fuels require a model-fuel blending methodology to allow simulation of fuel-specific characteristics, such as ignition timing, emissions, and fuel vaporization. We present a surrogate-blending technique that serves as a practical modeling tool for determination of surrogate blends specifically tailored to different real-fuel characteristics, with particular focus on model fuels for gasoline engine simulation. We start from a palette of potential model-fuel components that are based on the characteristic chemical classes present in real fuels. From this palette, components are combined into a surrogate-fuel blend to represent a real fuel with specific fuel properties.

Surrogate fuels used in simulations need to capture the physical, combustion and emission characteristics of the real diesel and gasoline fuels they represent. This requirement can result in complex surrogate fuels that are blends of components representing several chemical classes, such as normal-, cyclo- and iso-alkanes, alkenes and aromatics. With a palette of around 20 potential surrogate-fuel components we can identify a blend to represent the most important physical and chemical properties of a particular real fuel. However, a detailed chemical kinetics mechanism is required to use such a surrogate in a model of the in-cylinder combustion processes. The detailed mechanism must capture the relevant kinetic pathways for all of the surrogate-fuel components. To this end, we have assembled a large comprehensive kinetic mechanism that includes several thousands of species to represent the combustion behavior of a wide range of surrogate fuels for gasoline and diesel.

Ethanol and acetaldehyde emissions from a direct ignition spark ignition were measured using mass spectrometry. Previous methods focused on eliminating or minimizing interference from exhaust species with identical atomic mass and fragment ions created in ionization process. This paper describes a new technique which exploits the fragment ions from ethanol and acetaldehyde. A survey of mass spectra of all major species of exhaust gas was conducted. It was found that ethanol contributes most ions in mass number 31 and that no other gas species produces ions at this mass number. Acetaldehyde detection suffers more interference. Nevertheless, it was estimated that detection at mass number 43 is possible with 10% error from 2-methylbutane. This new technique was validated in an engine experiment. By running the engine with pure gasoline and E85, the validity of the technique can be checked.

The autoignition characteristics of methanol, ethanol and MTBE (methyl tert-butyl ether) have been investigated in a rapid compression machine at pressures in the range 20-40 atm and temperatures within 750-1000 K. All three oxygenated fuels tested show higher autoignition temperatures than paraffins, a trend consistent with the high octane number of these fuels. The autoignition delay time for methanol was slightly lower than predicted values using reported reaction mechanisms. However, the experimental and measured values for the activation energy are in very good agreement around 44 kcal/mol. The measured activation energy for ethanol autoignition is in good agreement with previous shock tube results (31 kcal/mol), although ignition times predicted by the shock tube correlation are a factor of three lower than the measured values. The measured activation energy for MTBE, 41.4 kcal/mol, was significantly higher than the value previously observed in shock tubes (28.1 kcal/mol).

The NOx emissions during the crank-start and cold fast-idle phases of a GDI engine are analyzed in detail. The NOx emissions of the first 3 firing cycles are studied under a wide set of parameters including the mass of fuel injected, start of injection, and ignition timing. The results show a strong dependence of the NOx emissions with injection timing; they are significantly reduced as the mixture is stratified. The impact of different valve timings on crank-start NOx emissions was analyzed. Late intake and early exhaust timings show similar potential for NOx reduction; 26-30% lower than the baseline. The combined strategy, resulting in a large symmetric negative valve overlap, shows the greatest reduction; 59% lower than the baseline. The cold fast-idle NOx emissions were studied under different equivalence ratios, injection strategies, combustion phasing, and valve timings. Slightly lean air-fuel mixtures result in a significant reduction of NOx.