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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Boundary Conditions for the Paleoenvironment: Chemical and Physical Processes in Dense Interstellar Clouds: Summary of Research

The basic theme of this program was the study of molecular complexity and evolution for the biogenic elements and compounds in interstellar clouds and in primitive solar system objects. Research included the detection and study of new interstellar and cometary molecules and investigation of reaction pathways for astrochemistry from a comparison of theory and observed molecular abundances. The latter includes studies of cold, dark clouds in which ion-molecule chemistry should predominate, searches for the effects of interchange of material between the gas and solid phases in interstellar clouds, unbiased spectral surveys of particular sources, and systematic investigation of the interlinked chemistry and physics of dense interstellar clouds. In addition, the study of comets has allowed a comparison between the chemistry of such minimally thermally processed objects and that of interstellar clouds, shedding light on the evolution of the biogenic elements during the process of solar system formation. One PhD dissertation on this research was completed by a graduate student at the University of Massachusetts. An additional 4 graduate students at the University of Massachusetts and 5 graduate students from other institutions participated in research supported by this grant, with 6 of these thus far receiving PhD degrees from the University of Massachusetts or their home institutions. Four postdoctoral research associates at the University of Massachusetts also participated in research supported by this grant, receiving valuable training.

Irvine, William M.↗
DOE OSTI2022

Mass transport in a highly immiscible alloy on extended shear deformation

Forced mixing to a single phase or supersaturated solid solution (SSS) and its prerequisite microstructure evolution in immiscible systems has been a focus of research for both fundamental science and a variety of applications. Controlling the formation of SSS by shear deformation assisted processing could enable a material design beyond conventional equilibrium microstructure in immiscible systems. Here, a highly immiscible (mixing enthalpy of ~ 20 kJ·mol -1 ) Cu-50 at. % Cr binary alloy was employed to investigate the microstructure evolution and localized tendencies of SSS during severe shear deformation. The present results demonstrate distinctive microstructure refinement process in each phase and how they lead to localized SSS as a function of shear strain. Preferential dynamic recrystallization occurs in the softer Cu phase due to strain localization, leading to substantial grain refinement. The refinement of Cr phase in the top-most layer, however, is enabled by the progressive evolution of grain lamination, splitting, and fragmentation as a function of shear strain. The eventual SSS is found to be strongly dependent on the local environments that affect the dislocation activity, including the level of microstructure refinement, the interfacial orientation relationship, hardness difference, and supposed stability of oxidation. Ab initio simulations comfirm that it is more favorable to oxidize Cr than Cu at incoherent Cu/Cr interfaces which then limits the mass transport on an incoherent boundary. Our results shed light on the underpinning mechanism for non-equilibrium mass transport in immiscible systems upon severe deformation that can be applicable to a variety of processing techniques aimed at producing immiscible alloys with superior mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes

Hypothesis: The precipitation and dissolution of aluminum-bearing mineral phases in aqueous systems often proceed via changes in both aluminum coordination number and connectivity, complicating molecular-scale interpretation of the transformation mechanism. Here, the thermally induced transformation of crystalline sodium aluminum salt hydrate, a phase comprised of monomeric octahedrally coordinated aluminate which is of relevance to industrial aluminum processing, has been studied. Because intermediate aluminum coordination states during melting have not previously been detected, it is hypothesized that the transition to lower coordinated aluminum ions occurs within a highly disordered quasi-two-dimensional phase at the solid-solution interface. Experiments and simulations: In this work, in situ X-ray diffraction (XRD), Raman and 27 Al nuclear magnetic resonance (NMR) spectroscopy were used to monitor the melting transition of nonasodium aluminate hydrate (NSA, Na 9 [Al(OH) 6 ] 2 ·3(OH)·6H 2 O). A mechanistic interpretation was developed based on complementary classical molecular dynamics (CMD) simulations including enhanced sampling. A reactive forcefield was developed to bridge speciation in the solution and in the solid phase. Findings: In contrast to classical dissolution, aluminum coordination change proceeds through a dynamically stabilized ensemble of intermediate states in a disordered layer at the solid-solution interface. In both melting and dissolution of NSA, octahedral, monomeric aluminum transition through an intermediate of pentahedral coordination. The intermediate dehydroxylates to form tetrahedral aluminate (Al(OH)$_4^–$) in the liquid phase. This coordination change is concomitant with a breaking of the ionic aluminate-sodium ion linkages. The solution phase Al(OH)$_4^–$ ions subsequently polymerize into polynuclear aluminate ions. However, there are some differences between bulk melting and interfacial dissolution, with the onset of the surface-controlled process occurring at a lower temperature (~30 °C) and the coordination change taking place more gradually as a function of temperature. This work to determine the local structure and dynamics of aluminum in the disordered layer provides a new basis to understand mechanisms controlling aluminum phase transformations in highly alkaline solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Extraordinary creep resistance in a non-equiatomic high-entropy alloy from the optimum solid-solution strengthening and stress-assisted precipitation process

Improving creep resistance has commonly been achieved by the optimization of alloy design that results into strong solid-solution strengthening and/or coherent precipitates for dislocation blockage. High-entropy alloys (HEAs), despite their single-phase solid-solution nature, only exhibit creep properties that are comparable to precipitate-strengthened ferritic alloys. Moreover, many HEAs are found to be plagued with many incoherent second phases after long-term annealing, which reduces the lifetime and thus prohibits their usage at elevated temperatures. The present work demonstrates the extraordinary creep resistance of a non-equiatomic Al 0.3 CoCrFeNi HEA, in which the creep strain rate is found to be several orders of magnitude lower than the Cantor alloy and its subsets. Using a suite of characterization tools such as atom probe tomography (APT) and transmission electron microscopy (TEM), it was shown that a B2 precipitate phase that has been widely seen during annealing is suppressed during the early stage of the creep deformation. Currently, metastable and coherent L1 2 precipitates emerge and provide significant creep strengthening. This observation is rationalized by the coupling between the applied stress and the lattice mismatch. In the range of 973 ~ 1033 K, the stress exponent and activation energy were determined to be 3–6.53 and 390–548.2 kJ·mol –1 , respectively. The creep lifetime, on the other hand, is comparable to Cantor subset alloys because the precipitate free zone near the grain boundaries does not provide sufficient constraint for the grain boundary cavity growth. Furthermore, the present work provides a pathway to design novel HEAs with improved creep resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Snowmass Instrumentation Frontier IF08 Topical Group Report: Noble Element Detectors

Particle detectors making use of noble elements in gaseous, liquid, or solid phases are prevalent in neutrino and dark matter experiments and are also used to a lesser extent in collider-based particle physics experiments. These experiments take advantage of both the very large, ultra-pure target volumes achievable and the multiple observable signal pathways possible in noble-element based particle detectors. As these experiments seek to increase their sensitivity, novel and improved technologies will be needed to enhance the precision of their measurements and to broaden the reach of their physics programs. The areas of R&D in noble element instrumentation that have been identified by the HEP community in the Snowmass process are highlighted by five key messages: IF08-1) Enhance and combine existing modalities (scintillation and electron drift) to increase signal-to-noise and reconstruction fidelity; IF08-2) Develop new modalities for signal detection in noble elements, including methods based on ion drift, metastable fluids, solid-phase detectors and dissolved targets. Collaborative and blue-sky R&D should also be supported to enable advances in this area; IF08-3) Improve the understanding of detector microphysics and calibrate detector response in new signal regimes; IF08-4) Address challenges in scaling technologies, including material purification, background mitigation, large-area readout, and magnetization; and IF08-5) Train the next generation of researchers, using fast-turnaround instrumentation projects to provide the design-through-result training no longer possible in very-large-scale experiments. This topical group report identifies and documents recent developments and future needs for noble element detector technologies. In addition, we highlight the opportunity that this area of research provides for continued training of the next generation of scientists.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Influences on Subsurface Plutonium and Americium Migration

Plutonium (Pu) has been released to the environment worldwide, including approximately 1.85 × 1015 Bq (200 kg) of Pu from process waste solutions to unconfined soil structures at the Hanford Site in Washington State. The subsurface mobility of Pu is influenced by complex interactions with sediments, groundwater, and any co-contaminants within the waste stream. Previous investigations at Hanford have shown that Pu exists as discrete PuO 2 particles forming before or after disposal, as secondary solid phases formed from waste interactions with sediments as adsorbed/incorporated species, and/or as dissolved species. In this research, new evidence is presented for the existence of PuO 2 , PuO 2 -Bi 2 O 3 composites, and particles from burnt Pu metal in near-surface sediments where Pu-laden acidic process waste was disposed to sediments. Pu and americium (Am) L3 X-ray absorption spectroscopy and density functional theory suggest that, in larger, more crystalline PuO 2 particles, Am formed from radioactive decay is retained in the Pu IV O 2 structure as Am IV . The Pu and Am that were disposed of in an acidic waste stream have since migrated deeper into the subsurface with detection to at least 37 meters below ground surface. In contrast, Pu deposited near the ground surface from neutral pH waste is found to be homogeneously distributed and relatively immobile. Groundwater extractions performed on contaminated sediments indicate that both Pu and Am are recalcitrant, with Am being fractionally less extractable than Pu on a molar basis. These results suggest that the more mobile fraction of Am has migrated from the near-surface and may be present in the deeper sediments as a different phase than Pu. From these results, it is suggested that Pu and Am deposited from acidic wastes were initially mobile and became significantly less mobile as wastes were neutralized within the soil profile.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Mean Inner Potential of Liquid Water

Improving our experimental and theoretical knowledge of electric potentials at liquid-solid boundaries is essential to achieve a deeper understanding of the driving forces behind interfacial processes. Electron holography has proved successful in probing solid-solid interfaces but requires knowledge of the materials’ mean inner potential (MIP, V0), which is a fundamental bulk material property. Combining off-axis electron holography with liquid phase transmission electron microscopy (LPTEM), we provide the first quantitative MIP determination of liquid water V0=+4.48±0.19 V. This value is larger than most theoretical predictions, and to explain the disagreement we assess the dominant factors needed in quantum simulations of liquid water. A precise MIP lays the foundations for nanoscale holographic potential measurements in liquids and provides a benchmark to improve quantum mechanical descriptions of aqueous systems and their interfaces in e.g. electrochemistry, solvation processes and spectroscopy.

Yesibolati, Murat N.↗
NASA NTRS1990

Definition and preliminary design of the Laser Atmospheric Wind Sounder (LAWS) phase 1. Volume 2

The steps and engineering trades and analyses used in establishing the initial requirements and in developing a concept and configuration for the laser atmospheric wind sounder (LAWS) instrument. A summary of the performance anticipated from the baseline configuration, and a bibliography are presented. LAWS, which is a facility instrument of the Earth observing system (EOS), is the culmination of over 20 years of effort in the field of laser Doppler wind sensing and will be the first instrument to fly in space capable of providing global-scale tropospheric wind profiles at high spatial resolutions. Global-scale wind profiles are necessary for: (1) more accurate diagnosis of large-scale circulation and climate dynamics; (2) improved numerical weather prediction; (3) improved understanding of mesoscale systems; and (4) improved understanding of global biogeochemical and hydrologic cycles. The objective of phase 1 was to define and perform a preliminary design for the LAWS instrument. The definition phase consisted of identifying realistic concepts for LAWS and analyzing them in sufficient detail to be able to choose the most promising one for the LAWS instrument. Systems and subsystems configurations were then developed for the chosen concept. The concept and subsequent configuration were to be compatible with two prospective platforms: the Japanese polar orbiting platform (JPOP) and as an attached payload on the Space Station Freedom. After a thorough and objective concept selection process, a heterodyne detection Doppler lidar using a CO2 laser transmitter operating a 9.1 micron over a 2.1 micron solid state system was chosen. A configuration for LAWS that meets the performance requirements was designed at the conclusion of phase 1.

Source record↗
DOE OSTI2021

Diffusion-to-Imbibition Transition in Water Sorption in Nanoporous Media: Theoretical Studies

The ability to predict multiphase fluid transport in nanoporous rocks such as shales is critical for many geoscience applications, for example unconventional hydrocarbon production, geologic carbon sequestration, and nuclear waste disposal. When the pore sizes approach nanoscales, the impact of the molecular interaction forces between fluids and solids becomes increasingly important. These forces can alter macroscopic fluid phase behavior and control transport. Recent experimental studies have shown that capillary condensation and subsequent imbibition of liquid water can occur in hydrophilic nanoporous media even if the vapor phase is at a critical relative humidity (rhcrit) well below vapor saturation. This study presents a theoretical investigation of the processes controlling adsorption, capillary condensation and imbibition in nanoporous media, using the square-gradient classical density functional theory. The proposed theoretical model explicitly includes the relevant interaction forces among fluids and solids in macroscopic porous media. Application of the model to a relative-humidity-controlled water adsorption experiment is presented to demonstrate the impact of water-pore wall attractive forces on multiphase water behavior in a hydrophilic silicon nanoporous medium. Here, the model represents well the measured time-dependent evolution of the water imbibition front inside the nanoporous medium and also explains the diffusion-like water transport regimes observed at rh < rh crit and the imbibition-like flow regimes observed at rh > rh crit . The study furthermore gives an insight on hysteresis phenomenon in adsorption and desorption isotherms.

58 GEOSCIENCES↗
DOE OSTI2024

Influence of alloy solidification path on melt pool behavior in additive manufacturing

Numerical models used to study transport phenomena in laser-powder bed fusion processes often rely on assumptions and simplifications to reduce their computational expense. One common simplification is in the description of latent heat evolution during the solid-liquid phase change (i.e., the solidification pathway), justified by the fact that the mushy zone thickness is similar to the numerical grid spacing used for continuum transport models. The lack of resolution of transport phenomena in the mushy zone motivates the use of computationally convenient solidification paths such as linear or sigmoidal relationships over pathways derived from fundamental solidification theory such as equilibrium or Scheil models. In the present work, an uncertainty quantification (UQ) framework is used to analyze the influence of solidification pathway selection on the solidification dynamics and melt pool geometries in laser based additive manufacturing (AM) of IN625. Results show the solidification pathway has a quantifiable influence on the cooling rate at the liquidus isotherm, mushy zone thickness, and solidification time. Due to similarities in the latent heat evolution at the beginning of solidification, the equilibrium and Scheil models predict similar cooling rates near the liquidus isotherm, however the wider freezing range of Scheil leads to a wider mushy zone compared to equilibrium. The non-physical latent heat release profiles of sigmoidal and linear paths lead to significant overpredictions of cooling rates at the liquidus isotherm compared to equilibrium and Scheil. Finally, these results indicate that careful consideration should be given to the choice of solidification pathway to ensure reliable model predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Phase Equilibrium of Common Sugars Glucose, Fructose, and Sucrose in Mixed Solvents

The industrial processing of sugars and sugar-containing mixtures is gaining widespread use as a form of renewable manufacturing from biomass. To aid in process modeling for design and optimization, a commonly available thermodynamic model is needed that describes the phase equilibrium of these compounds. This work compiles and compares models for solid–liquid and vapor–liquid phase equilibrium from the available data for the representative sugars glucose, fructose, and sucrose in the representative solvents water, methanol, and ethanol, including data for multisugar, multisolvent systems. Additionally, the nonrandom two-liquid (NRTL) model was chosen for these systems because of its widespread use in industry and the availability of parameters for many solvents and cosolutes. The association-NRTL (aNRTL) model was investigated as an improvement for modeling sugars, which may experience a high degree of association because of their many hydroxy groups. Both models accurately capture the data and are able to predict the behavior of multisugar systems with only solute–solvent interaction parameters. The aNRTL model shows an improvement over the baseline NRTL model that is most significant for sucrose, the component with the highest association strength, and least significant for fructose, which has the lowest association strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High Performance SOFCs with a Superior Stability for Reliable and Durable Power Systems

Next generation of fuel cells, electrolyzers, and batteries requires higher power, faster kinetics, and larger energy density, which necessitate the use of compositionally complex oxides to achieve multifunctionalities and activity. These compositionally complex oxides may change their phases and structures during an electrochemical process – a so-called “electrochemically driven phase transformation”. The origin for such a phase change has remained obscure. More importantly, there is a need to develop high performance solid oxide fuel cells with an enhanced stability. In this work, the La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) cathode surface is modified by infiltration of Pr 6 O 11 and the power density at 0.8V and 750 °C is improved by 21%. In addition, by replacing the traditional barrier layer Gd 0.2 Ce 0.8 O 1.9 with mixed conducting Pr 0.1 Gd 0.1 Ce 0.8 O 1.9 , the power density increases by 38%. The different mechanism of promotions was investigated by electrochemical impedance spectroscopy. The ohmic resistance is dramatically reduced by applying the PGCO interlayer, and the distribution of relaxation time was used to analyze the mechanism for which the polarization resistance was decreased attributing to the mixed conduction nature in PrO x . An increase of power density at 0.8 V of 0.358 W/cm 2 (71%) is achieved with the implementation of both surface modification and buffer layer engineering. An experimental study and a theoretical analysis were then carried out on phase evolution in praseodymium nickelates. Nickelate-based electrodes show up to 60× greater phase transformation during operation when compared to thermally annealed ones. Theoretical analysis suggests that the presence of a reduced oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is the origin for the phase change in an oxygen electrode. Guided by the theory, an addition of the electronic conduction in the interface layer leads to the significant suppression of phase change, while improving cell performance and performance stability. When an oxygen electrode is under polarization, the oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is lower than that of incoming oxidant. Under a high polarization, the environment at the aforementioned interface may lead to phase transformation of the oxygen electrode. The local oxygen partial pressure is determined by the transport properties at the interfaces. An addition of the electronic conduction in the interface layer, for instance using (Pr,Gd)-doped ceria to replace Gd-doped ceria, results in improved cell performance and performance stability, while the phase transformation is significantly suppressed. This work provides a fundamental understanding of the origin for phase transformation in oxygen electrodes during operation and use this knowledge to develop a high-performance electrode that exhibits improved performance stability.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1978

New technique for single-scan T1 measurements using solid echoes

A simple technique for single-scan T1 measurements in solids is proposed and analyzed for single exponential spin-lattice relaxation. In this technique, the direct spin heating caused by the sampling process is significantly reduced in comparison with conventional techniques by utilizing the 'solid echo' to refocus the magnetization. The applicability of this technique to both the solid and liquid phases is demonstrated.

Burum, D. P.↗
NASA NTRS1990

Titanium oxide Magneli phases in four chondritic porous interplanetary dust particles

Detailed analytical electron microscope analyses of four fine-grained chondritic porous interplanetary dust particles (IDPs) reveal the presence of titanium oxide Magneli phases, Ti(n)O(2n-1) (n = 4, 5, 6), and rare Ti-metal. The association of Magneli phases, Ti-metal, and carbonaceous material in chondritic IDPs, along with the grain size distributions of Ti-metal and Magneli phases and equilibrium dissociation pressures for these oxygen-deficient Ti-oxides, support in situ solid carbon gasification in these extraterrestrial particles. The active catalyst in this process is titanium metal that may be of interstellar origin. A model is proposed that explains the higher solid carbon content of chondritic IDPs relative to bulk carbon abundances typical for carbonaceous chondrite matrices that represent another type of more metamorphosed undifferentiated solar system bodies.

Rietmeijer, E. J. M.↗
DOE OSTI2021

Direct Recycling of Blended Cathode Materials by Froth Flotation

We report that direct Li-ion battery recycling involves separating cathode active materials in the solid phase while preserving their electrochemical performance. To reuse the recycled ones in new batteries, it is necessary to separate individual cathode components, which would typically occur prior to the rejuvenation and any compositional reformulation processes. Herein, a froth flotation process is developed to separate pristine lithium nickel-manganese-cobalt oxide (LiNi 0.333 Mn 0.333 Co 0.333 O 2 , NMC111) and lithium manganese oxide (LMO) materials. The flotation results show that with multiple stages of the separation processes, a satisfactory separation is achieved with 95% grade or above of NMC111 in the froth product and 95% grade of LMO in the tailing product. The electrochemistry results show that the flotation chemicals have negligible impact on the electrochemical performance of recycled active materials, whereas the NMC111 exhibits a minor capacity fade after being in contact with deionized water at 2% solid concentration. An improvement in both the rate and cycling performance is achieved at 10% solid concentration or higher. It is found that there is little compositional and structural change to the aqueous recycled NMC111 powders. An effective and low-cost separation method for direct recycling mixed cathode compositions is demonstrated.

25 ENERGY STORAGE↗
NASA NTRS1975

Solid rocket motor nozzles

The steps in the nozzle design process are examined. The nozzle designer's role in defining design requirements and constraints is included along with discussions of each of the three basic phases of the nozzle design process itself: (1) aerodynamic design, in which the gas-contacting surfaces are configured to produce the required performance within the envelope limits; (2) thermal design, in which termal liners and thermal insulators are selected and configured to maintain the surfaces as closely as practical against effects of erosion and to limit the structure temperature to acceptable levels; and (3) structural design, in which materials are selected and configured to support the thermal components and to sustain the predicted loads. Analytical techniques that are used to establish thermal and structural design integrity and to predict nozzle performance are discussed along with methods for nozzle quality assurance. Emphasis is placed on nozzle design and materials for modern high-temperature aluminized propellants. Recurring nozzle design problems of graphite cracking and ejection, differential erosion at material interfaces, lack of sufficient proven nondestructive testing (NDT) techniques, the uncertainty of adhesive bonding, and inadequate definition of material properties, particularly at high temperatures are considered.

Ellis, R. A.↗