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DOE OSTI2016

A perspective on the range of gasoline compression ignition combustion strategies for high engine efficiency and low NOx and soot emissions: Effects of in-cylinder fuel stratification

Many research studies have shown that low temperature combustion in compression ignition engines has the ability to yield ultra-low NOx and soot emissions while maintaining high thermal efficiency. To achieve low temperature combustion, sufficient mixing time between the fuel and air in a globally dilute environment is required, thereby avoiding fuel-rich regions and reducing peak combustion temperatures, which significantly reduces soot and NOx formation, respectively. It has been demonstrated that achieving low temperature combustion with diesel fuel over a wide range of conditions is difficult because of its properties, namely, low volatility and high chemical reactivity. On the contrary, gasoline has a high volatility and low chemical reactivity, meaning it is easier to achieve the amount of premixing time required prior to autoignition to achieve low temperature combustion. In order to achieve low temperature combustion while meeting other constraints, such as low pressure rise rates and maintaining control over the timing of combustion, in-cylinder fuel stratification has been widely investigated for gasoline low temperature combustion engines. The level of fuel stratification is, in reality, a continuum ranging from fully premixed (i.e. homogeneous charge of fuel and air) to heavily stratified, heterogeneous operation, such as diesel combustion. However, to illustrate the impact of fuel stratification on gasoline compression ignition, the authors have identified three representative operating strategies: partial, moderate, and heavy fuel stratification. Thus, this article provides an overview and perspective of the current research efforts to develop engine operating strategies for achieving gasoline low temperature combustion in a compression ignition engine via fuel stratification. In this paper, computational fluid dynamics modeling of the in-cylinder processes during the closed valve portion of the cycle was used to illustrate the opportunities and challenges associated with the various fuel stratification levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Quantitative measurement of oxygen in microgravity combustion

This research combines two innovations in an experimental system which should result in a new capability for quantitative, nonintrusive measurement of major combustion species. Using a newly available vertical cavity surface-emitting diode laser (VCSEL) and an improved spatial scanning method, we plan to measure the temporal and spatial profiles of the concentrations and temperatures of molecular oxygen in a candle flame and in a solid fuel (cellulose sheet) system. The required sensitivity for detecting oxygen is achieved by the use of high frequency wavelength modulation spectroscopy (WMS). Measurements will be performed in the NASA Lewis 2.2-second Drop Tower Facility. The objective of this research is twofold. First, we want to develop a better understanding of the relative roles of diffusion and reaction of oxygen in microgravity combustion. As the primary oxidizer species, oxygen plays a major role in controlling the observed properties of flames, including flame front speed (in solid or liquid flames), extinguishment characteristics, flame size, and flame temperature. The second objective is to develop better diagnostics based on diode laser absorption which can be of real value in microgravity combustion research. We will also demonstrate diode lasers' potential usefulness for compact, intrinsically-safe monitoring sensors aboard spacecraft. Such sensors could be used to monitor any of the major cabin gases as well as important pollutants.

Silver, Joel A.↗

DOE OSTI2023

Demonstration of Multi-Gamma Based Sensor Technology for As-Fired Coal Property Measurement

This project demonstrated the application of the use of an advanced multigamma attenuation (MGA) sensor to accurately and precisely measure coal properties at the point of injection into burners. Accurate and precise coal property information at the burner provides the opportunity to adjust burner parameters to better follow changing load condition, optimize flame stability, and decrease nitrogen oxide formation at each burner. In addition, coal property information at the burner will assist in managing slag flow behavior, fireside ash related deposition, corrosion, and erosion issues. The advantage of having multiple gamma emitters is that the atomic/elemental interaction with the gamma energy takes place at several energies and the resulting attenuation is dependent upon the atomic number of the atom/element encountered in the coal.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Optimization and purification of magnesium borides fabricated by combustion synthesis and by high-temperature sintering

Hydrogen as a fuel provides several benefits over the use of fossil fuels; however, one challenge in utilizing hydrogen as an energy carrier revolves around its storage. Achieving sufficient volumetric hydrogen density in a storage solution will facilitate hydrogen’s adoption for use in both stationary and mobile applications. Solid-state hydrogen storage provides a promising pathway to solving this problem. However, the hydrogenation of these materials is characterized by slow kinetics and extreme thermodynamic conditions. Magnesium borohydride (Mg(BH4)2) is a promising material in hydrogen storage due to its reversible properties and a theoretical hydrogen capacity of 14.9 wt.%. To synthesize this material, combustion synthesis of magnesium borides (MgBx) has been implemented with the aim to further lower thermodynamic requirements for direct hydrogenation. A drawback of this process is the potential formation of oxide contaminants, which decrease hydrogenation/dehydrogenation and recyclability performance. The present work focuses on identifying parameters useful for reducing contamination and evaluating potential pathways to the purification of magnesium borides with the goal of improving their quality.

Camarena, Miguel Joaquin↗

NASA NTRS1993

Hybrid rocket combustion study

The objectives of this study of 'pure' or 'classic' hybrids are to (1) extend our understanding of the boundary layer combustion process and the critical engineering parameters that define this process, (2) develop an up-to-date hybrid fuel combustion model, and (3) apply the model to correlate the regression rate and scaling properties of potential fuel candidates. Tests were carried out with a hybrid slab window motor, using several diagnostic techniques, over a range of motor pressure and oxidizer mass flux conditions. The results basically confirmed turbulent boundary layer heat and mass transfer as the rate limiting process for hybrid fuel decomposition and combustion. The measured fuel regression rates showed good agreement with the analytical model predictions. The results of model scaling calculations to Shuttle SRM size conditions are presented.

Strand, L. D.↗

DOE OSTI2018

Low-Temperature Magnetic Properties of Vanadium-Doped ZnO Nanoparticles

Low-temperature magnetic study of transition metal-doped ZnO nanoparticles tends to spring ambiguities of magnetic phases due to defect states, environment of doped ions, and anisotropy. Interestingly, vanadium doping in ZnO brings out versatile magnetic ordering which offers more room for basic understanding of the underlying mechanism. Vanadium-doped ZnO nanoparticles are prepared using a simple cost-effective approach of solution combustion method. Macroscopic and microscopic aspects of the samples have been unraveled using structural and morphological studies with the implications on the exhibited magnetic behavior. Development of antiferromagnetic, ferromagnetic, and ferrimagnetic interactions in the material illustrated by low-temperature magnetic measurements preludes the possible interplay of dopant-initiated defect correlation and morphological and interfacial secondary phases. The grain boundary reformation due to vanadium in the ZnO nanograins is exploited through a systematic correlation of structural and morphological studies in order to gain more insight into the portrayed magnetic signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Fractional condensation of pyrolysis vapors produced from Nordic feedstocks in cyclone pyrolysis

Pyrolysis oil is a complex mixture of different chemical compounds with a wide range of molecular weights and boiling points. Due to its complexity, an efficient fractionation of the oil may be a more promising approach of producing liquid fuels and chemicals than treating the whole oil. In this work a sampling system based on fractional condensation was attached to a cyclone pyrolysis pilot plant to enable separation of the produced pyrolysis vapors into five oil fractions. The sampling system was composed of cyclonic condensers and coalescing filters arranged in series. Our objective was to characterize the oil fractions produced from three different Nordic feedstocks and suggest possible applications. The oil fractions were thoroughly characterized using several analytical techniques including water content; elemental composition; heating value, and chemical compound group analysis using solvent fractionation, quantitative 13 C NMR and 1 H NMR and GC x GC - TOFMS. The results show that the oil fractions significantly differ from each other both in chemical and physical properties. The first fractions and the fraction composed of aerosols were highly viscous and contained larger energy-rich compounds of mainly lignin-derived material. The middle fraction contained medium-size compounds with relatively high concentration of water, sugars, alcohols, hydrocarbonyls and acids and finally the last fraction contained smaller molecules such as water, aldehydes, ketones and acids. But, the properties of the respective fractions seem independent on the studied feedstock types, i.e. the respective fractions produced from different feedstock are rather similar. Furthermore, this promotes the possibility to vary the feedstock depending on availability while retaining the oil properties. Possible applications of the five fractions vary from oil for combustion and extraction of the pyrolytic lignin in the early fractions to extraction of sugars from the early and middle fractions, and extraction of acids and aldehydes in the later fractions.

09 BIOMASS FUELS↗

DOE OSTI2017

A Theoretical Study of Methanol Oxidation on RuO 2 (110): Bridging the Pressure Gap

Partial oxidation catalysis is often fraught with selectivity problems, largely because there is a tendency of oxidation products to be more reactive than the starting material. One industrial process that has successfully overcome this problem is partial oxidation of methanol to formaldehyde. This process has become a global success, with an annual production of 30 million tons. Although ruthenium catalysts have not shown activity as high as the current molybdena or silver-based industrial standards, the study of ruthenium systems has the potential to elucidate which catalyst properties facilitate the desired partial oxidation reaction as opposed to deep combustion due to a pressure-dependent selectivity “switch” that has been observed in ruthenium-based catalysts. In this work, we find that we are able to successfully rationalize this “pressure gap” using near-ab initio steady-state microkinetic modeling on RuO 2 (110). We obtain molecular desorption prefactors from experiment and determine all other energetics using density functional theory. We show that, under ambient pressure conditions, formaldehyde production is favored on RuO 2 (110), whereas under ultrahigh vacuum pressure conditions, full combustion to CO 2 takes place. We glean from our model several insights regarding how coverage effects, oxygen activity, and rate-determining steps influence selectivity and activity. As a result, we believe the understanding gained in this work might advise and inspire the greater partial oxidation community and be applied to other catalytic processes which have not yet found industrial success.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen–Heine–Cardona theory and O’Donnell model parameterization

To evaluate the high temperature sensing properties of metal oxide and perovskite materials suitable for use in combustion environments, it is necessary to understand the temperature dependence of their bandgaps. Although such temperature-driven changes can be calculated via the Allen–Heine–Cardona (AHC) theory, which assesses electron–phonon coupling for the bandgap correction at given temperatures, this approach is computationally demanding. Another approach to predict bandgap temperature-dependence is the O’Donnell model, which uses analytical expressions with multiple fitting parameters that require bandgap information at 0 K. This work employs data-driven Gaussian process regression (GPR) to predict the parameters employed in the O’Donnell model from a set of physical features. We use a sample of 54 metal oxides for which density functional theory has been performed to calculate the bandgap at 0 K, and the AHC calculations have been carried out to determine the shift in the bandgap at non-zero temperatures. As the AHC calculations are impractical for high-throughput screening of materials, the developed GPR model attempts to alleviate this issue by predicting the O'Donnell parameters purely from physical features. To mitigate the reliability issues arising from the very small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as quantify the uncertainty associated with the predictions. The method captures well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions of the O’Donnell parameters and, therefore, the bandgap as a function of temperature for any novel material.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrating plant physiology into simulation of fire behavior and effects

Summary Wildfires are a global crisis, but current fire models fail to capture vegetation response to changing climate. With drought and elevated temperature increasing the importance of vegetation dynamics to fire behavior, and the advent of next generation models capable of capturing increasingly complex physical processes, we provide a renewed focus on representation of woody vegetation in fire models. Currently, the most advanced representations of fire behavior and biophysical fire effects are found in distinct classes of fine‐scale models and do not capture variation in live fuel (i.e. living plant) properties. We demonstrate that plant water and carbon dynamics, which influence combustion and heat transfer into the plant and often dictate plant survival, provide the mechanistic linkage between fire behavior and effects. Our conceptual framework linking remotely sensed estimates of plant water and carbon to fine‐scale models of fire behavior and effects could be a critical first step toward improving the fidelity of the coarse scale models that are now relied upon for global fire forecasting. This process‐based approach will be essential to capturing the influence of physiological responses to drought and warming on live fuel conditions, strengthening the science needed to guide fire managers in an uncertain future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Literature Survey of Crude Oil Properties Relevant to Handling and Fire Safety in Transport

Several fiery rail accidents in 2013-2015 in the U.S. and Canada carrying crude oil produced from the Bakken region of North Dakota have raised questions at many levels on the safety of transporting this, and other types of crude oil, by rail. Sandia National Laboratories was commissioned by the U.S. Department of Energy to investigate the material properties of crude oils, and in particular the so-called "tight oils" like Bakken that comprise the majority of crude oil rail shipments in the U.S. at the current time. The current report is a literature survey of public sources of information on crude oil properties that have some bearing on the likelihood or severity of combustion events that may occur around spills associated with rail transport. The report also contains background information including a review of the notional "tight oil" field operating environment, as well a basic description of crude oils and potential combustion events in rail transport.

02 PETROLEUM↗

DOE OSTI2025

Microwave-assisted dehydrogenation of fossil fuels using iron-based alumina nanocomposites

Hydrogen is mainly produced via steam reforming of methane and gasification of coal, with enormous CO 2 emissions in both cases. Microwave-assisted thermocatalytic decomposition (pyrolysis) is of interest as a method for hydrogen production from fossil fuels with no CO 2 emissions. For successful implementation of this technology, it is necessary to develop decomposition catalysts that are also good microwave absorbers and can be produced from inexpensive materials via a robust synthetic route. Recently, iron-based alumina nanocomposites, fabricated by solution combustion synthesis (SCS), have shown promising microwave-absorbing and catalytic properties in the pyrolysis of plastics. The reported project explored the feasibilities of improving such catalysts and using them for the microwave-assisted pyrolysis of liquid fossil fuels, viz., diesel fuel, gasoline, and crude oil. The research focused on how SCS parameters affect the material properties and pyrolysis performance.

02 PETROLEUM↗

DOE OSTI2018

Solid Particle Number and Mass Emissions from Lean and Stoichiometric Gasoline Direct Injection Engine Operation

In this work, engine-out particle mass (PM) and particle number (PN) emissions were experimentally examined from a gasoline direct injection (GDI) engine operating in two lean combustion modes and one stoichiometric mode with a fuel of known properties. Ten steady state operating points, two constant speed load steps, and an engine cold start were examined. Results showed that solid particles emitted from the engine under steady state stoichiometric conditions had a uniquely broad size distribution that was relatively flat between the diameters of 10 and 100 nm. In most operating conditions, lean homogenous modes can achieve lower particle emissions than stoichiometric modes while improving engine thermal efficiency. Alternatively, lean stratified operating modes resulted in significantly higher PN and PM emissions than both lean homogeneous and stoichiometric modes with increased efficiency only at low engine load. Stoichiometric load steps showed minimal soot emissions while ash-mode emissions spike dramatically due to oil consumption caused by piston ring adjustment. Correlation of PN to PM for steady state stoichiometric cases was in good agreement with that reported from multiple prior studies for both diesel and stoichiometric GDI engines. However, the lean cases resulted in higher PN to PM ratios indicating more small particles per unit mass. High ash particle concentration, especially in lean operation illustrates that oil control is important for mitigating impacts on downstream gasoline particulate filters (GPF) from which ash particles are cannot be removed during filter regeneration. Further research is necessary to elucidate the origin and composition of sub-23 nm particles from GDI engines and their effect on aftertreatment technology if lean homogeneous modes are to be employed.

Bock, Noah↗

NASA NTRS1975

Register of specialized sources for information on selected fuels and oxidizers

Thirty-eight (38) organizations are listed and described that catalog and file information in their data systems on fuel and oxidizers. The fuels include hydrogen, methane and hydrazine-type fuels; the oxidizers include oxygen, fluorine, flox, nitrogen tetroxide and ozone. The type of available information covers thermophysical properties, propellant systems, propellant fires-control-extinguishment, propellant explosions, propellant combustion, propellant safety, and fluorine chemistry. These organizations have assembled and collated their information so that it will be useful in the solution of engineering problems.

Ludtke, P. R.↗

NASA NTRS1984

Turbine Engine Hot Section Technology, 1984

Presentations were made concerning the hot section environment and behavior of combustion liners, turbine blades, and waves. The presentations were divided into six sessions: instrumentation, combustion, turbine heat transfer, structural analysis, fatigue and fracture, and surface properties. The principal objective of each session was to disseminate research results to date, along with future plans. Topics discussed included modeling of thermal and fluid flow phenomena, structural analysis, fatigue and fracture, surface protective coatings, constitutive behavior, stress-strain response, and life prediction methods.

Source record↗

NASA NTRS1991

Production and uses of liquefied atmosphere (CO2) on Mars

Carbon dioxide is universally accessible on Mars, and can be liquefied and separated from residual atmospheric gases by various compress-refrigeration cycles. Liquid CO2, stored under elevated pressures, can be used as a source of high pressure gas for nighttime power generation at a Martian base powered by solar energy during the daytime. Carbon dioxide can also be used for vehicular power. The extractable energy per unit mass of CO2 can exceed that of commercial lead-acid batteries for operating cycles without heat addition. Improved performance is possible using heat input from the ambient atmosphere or thermochemical agents. A unique vehicular application uses pressurized CO2 as a non-combustion low performance propellant for intermediate distance surface transportation. The thermodynamic properties of CO2 are presented with typical operating cycles for the application classes described above.

Waldron, R. D.↗

NASA NTRS2006

Promoted-Combustion Chamber with Induction Heating Coil

An improved promoted-combustion system has been developed for studying the effects of elevated temperatures on the flammability of metals in pure oxygen. In prior promoted-combustion chambers, initial temperatures of metal specimens in experiments have been limited to the temperatures of gas supplies, usually near room temperature. Although limited elevated temperature promoted-combustion chambers have been developed using water-cooled induction coils for preheating specimens, these designs have been limited to low-pressure operation due to the hollow induction coil. In contrast, the improved promoted-combustion chamber can sustain a pressure up to 10 kpsi (69 MPa) and, through utilization of a solid induction coil, is capable of preheating a metal specimen up to its melting point [potentially in excess of 2,000 F (approximately equal to 1,100 C)]. Hence, the improved promoted combustion chamber makes a greater range of physical conditions and material properties accessible for experimentation. The chamber consists of a vertical cylindrical housing with an inner diameter of 8 in. (20.32 cm) and an inner height of 20.4 in. (51.81 cm). A threaded, sealing cover at one end of the housing can be unscrewed to gain access for installing a specimen. Inlet and outlet ports for gases are provided. Six openings arranged in a helical pattern in the chamber wall contain sealed sapphire windows for viewing an experiment in progress. The base of the chamber contains pressure-sealed electrical connectors for supplying power to the induction coil. The connectors feature a unique design that prevents induction heating of the housing and the pressure sealing surfaces; this is important because if such spurious induction heating were allowed to occur, chamber pressure could be lost. The induction coil is 10 in. (25.4 cm) long and is fitted with a specimen holder at its upper end. At its lower end, the induction coil is mounted on a ceramic base, which affords thermal insulation to prevent heating of the base of the chamber during use. A sapphire cylinder protects the coil against slag generated during an experiment. The induction coil is energized by a 6-kW water-cooled power supply operating at a frequency of 400 kHz. The induction coil is part of a parallel-tuned circuit, the tuning of which is used to adjust the coupling of power to the specimen. The chamber is mounted on a test stand along with pumps, valves, and plumbing for transferring pressurized gas into and out of the chamber. In addition to multiple video cameras aimed through the windows encircling the chamber, the chamber is instrumented with gauges for monitoring the progress of an experiment. One of the gauges is a dual-frequency infrared temperature transducer aimed at the specimen through one window. Chamber operation is achieved via a console that contains a computer running apparatus-specific software, a video recorder, and real-time video monitors. For safety, a blast wall separates the console from the test stand.

Richardson, Erin↗

NASA NTRS2011

Large Eddy Simulation Study for Fluid Disintegration and Mixing

A new modeling approach is based on the concept of large eddy simulation (LES) within which the large scales are computed and the small scales are modeled. The new approach is expected to retain the fidelity of the physics while also being computationally efficient. Typically, only models for the small-scale fluxes of momentum, species, and enthalpy are used to reintroduce in the simulation the physics lost because the computation only resolves the large scales. These models are called subgrid (SGS) models because they operate at a scale smaller than the LES grid. In a previous study of thermodynamically supercritical fluid disintegration and mixing, additional small-scale terms, one in the momentum and one in the energy conservation equations, were identified as requiring modeling. These additional terms were due to the tight coupling between dynamics and real-gas thermodynamics. It was inferred that if these terms would not be modeled, the high density-gradient magnitude regions, experimentally identified as a characteristic feature of these flows, would not be accurately predicted without the additional term in the momentum equation; these high density-gradient magnitude regions were experimentally shown to redistribute turbulence in the flow. And it was also inferred that without the additional term in the energy equation, the heat flux magnitude could not be accurately predicted; the heat flux to the wall of combustion devices is a crucial quantity that determined necessary wall material properties. The present work involves situations where only the term in the momentum equation is important. Without this additional term in the momentum equation, neither the SGS-flux constant-coefficient Smagorinsky model nor the SGS-flux constant-coefficient Gradient model could reproduce in LES the pressure field or the high density-gradient magnitude regions; the SGS-flux constant- coefficient Scale-Similarity model was the most successful in this endeavor although not totally satisfactory. With a model for the additional term in the momentum equation, the predictions of the constant-coefficient Smagorinsky and constant-coefficient Scale-Similarity models were improved to a certain extent; however, most of the improvement was obtained for the Gradient model. The previously derived model and a newly developed model for the additional term in the momentum equation were both tested, with the new model proving even more successful than the previous model at reproducing the high density-gradient magnitude regions. Several dynamic SGS-flux models, in which the SGS-flux model coefficient is computed as part of the simulation, were tested in conjunction with the new model for this additional term in the momentum equation. The most successful dynamic model was a "mixed" model combining the Smagorinsky and Gradient models. This work is directly applicable to simulations of gas turbine engines (aeronautics) and rocket engines (astronautics).

Bellan, Josette↗