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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A deep learning upscaling framework: Reactive transport and mineral precipitation in fracture-matrix systems

Pore-scale modeling has limited applicability at large scales due to its high computational cost. One common approach to upscale pore-scale models is the use of effective medium theories, which homogenize small-scale features in a porous structure and characterize the medium by macroscale properties (e.g., permeability) and equations (e.g., Darcy’s law). However, there are classes of physical processes for which effective medium approximations may become inaccurate, e.g., mineral precipitation and clogging during reactive transport. We have developed a deep learning upscaling framework, in which pore-scale modeling is directly employed in macroscale systems, without relying on effective medium approximations. The upscaling framework is first developed for general multiscale systems and then applied to modeling reactive transport with mineral precipitation in the altered layer in fracture-matrix structures. Solute transport from the fractures to the matrix is modeled as a wall boundary condition for the fractures, which, in turn, is predicted by recurrent neural networks using the concentration histories at the fracture-matrix boundary. Specifically, we consider a meter-scale fracture network embedded in sandstones, where the smallest feature is at the micron scale. Here the proposed framework allows us to span five orders of magnitude in length scales by capturing mineral precipitation in the altered layer of the rock matrix at the pore scale across the entire meter-scale fracture network.

42 ENGINEERING↗
DOE OSTI2021

Process Engineering to Increase the Layered Phase Concentration in the Immediate Products of Flame Spray Pyrolysis

Flame-spray-pyrolysis (FSP) is a robust and scalable process to synthesize particles at the commodity-scale. FSP has been used to produce the precursor powders which were converted to the layered structure $(R\bar{3m} \text { phase})$ by a postannealing step in making nickel-rich cathode materials (NCMs). Theoretically, the high flame temperature (normally >1500 K) in FSP can provide adequate energy for the phase conversion from rock-salt to layered structures and potentially enables one-step synthesis. However, the high flame temperature is a critical issue to cause lithium loss and structural degradation, preventing the formation of the layered phase. Here, guided by the gaseous nucleation theory, we implemented several FSP processes with different solution recipes. The layered phase concentration in the as-burned products can be increased with the solution enthalpies. By adding a rapid quench step to suppress the lithium loss and phase degradation, the layered phase can be further increased. This work contributes new ideas to innovating process regarding the process efficiency and throughput of manufacturing cathode materials at a large scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

A Decade of Mineralogical Discoveries in Gale Crater, Mars from the CheMin XRD Instrument

Curiosity landed in Gale crater in August 2012 and has traversed ~28 km through sedimentary rocks that comprise the lower slopes of a ~5 km-high mound, informally known as Mount Sharp, to investigate depositional/diagenetic environments and potential habitability. Orbital visible/short-wave infrared spectra revealed some strata on lower Mount Sharp contain mineral assemblages that are indicative of water-rock interactions (1-3), with sulfate-bearing units overlying phyllosilicate-bearing units. This mineralogical succession may mark the beginning of the transition from a relatively wet/warm to a very dry/cold Mars (e.g., 1, 4). Thirty-five powdered rock samples have been analyzed by the CheMin XRD instrument to evaluate mineralogical changes within the stratigraphic section. Curiosity began studying the strata that show mineralogical signatures from orbit in 2018, with the investigation of Vera Rubin ridge. Here, we describe the mineralogical diversity in these strata using X-ray diffraction data collected by the CheMin instrument. We report on the mineral assemblages from: 1) Hematite-rich Vera Rubin ridge; 2) Smectite-rich Glen Torridon region that progresses from tri- to di-octahedral phyllosilicate; 3) Transition unit from smectite to sulfate-bearing rocks with lower layers dominated by Ca-sulfates. We will present hypotheses explaining the changes in mineralogy throughout the strata, including changes in depositional environment, diagenetic reactions with saline groundwater, and groundwater-lake water interactions (e.g., 5-7). Continued exploration of sulfate-rich rocks will elucidate this environmental transition above the phyllosilicate-rich sediments.

V M Tu↗
DOE OSTI2026

Topochemical Oxidation of Ruddlesden–Popper Nickelates Reveals Distinct Structural Family: Oxygen-Intercalated Layered Perovskites

Layered perovskites─including the Dion–Jacobson, Ruddlesden–Popper, and Aurivillius families─exhibit a wide range of correlated electron phenomena, from high-temperature superconductivity to multiferroicity. Here, in this study, we report a new family of layered perovskites realized through topochemical oxidation of La n+1 Ni n O 3n+1+δ (n = 1–4) Ruddlesden–Popper nickelate thin films. Postgrowth ozone annealing induces a substantial c-axis expansion─17.8% for La 2 NiO 4+δ (n = 1)─that monotonically decreases with increasing n. Surface synchrotron X-ray diffraction and coherent Bragg rod analysis (COBRA) reveal that this structural expansion arises from the intercalation of approximately δ ≈ 0.7–1.0 oxygen atoms into interstitial sites within the rock salt spacer layers, far exceeding the previous record of δ ≈ 0.3 for any Ruddlesden–Popper oxide. These oxygen-intercalated phases form a new class of layered perovskites with a spacer layer composition intermediate between the Ruddlesden–Popper and Aurivillius phases. Furthermore, oxygen intercalation induces metallicity, enhances nickel–oxygen hybridization, and suppresses oxygen octahedral rotations, a feature associated with high-temperature superconductivity in Ruddlesden–Popper nickelates. Our work establishes topochemical oxidation as a powerful approach to accessing highly oxidized, metastable phases across a broad range of layered oxide systems, offering new platforms to engineer electronic properties via intercalation chemistry.

Ferenc Segedin, Dan [Harvard Univ., Cambridge, MA ↗
NASA NTRS2012

The Lunar Regolith as a Recorder of Cosmic History

The Moon can be considered a giant tape recorder containing the history of the solar system and Universe. The lunar regolith (soil) has recorded the early history of the Moon, Earth, the solar system and Universe. A major goal of future lunar exploration should be to find and play back existing fragments of that tape . By reading the lunar tape, we can uncover a record of planetary bombardment, as well as solar and stellar variability. The Moon can tell us much about our place in the Universe. The lunar regolith has likely recorded the original meteoritic bombardment of Earth and Moon, a violent cataclysm that may have peaked around 4 Gyr, and the less intense bombardment occurring since that time. This impact history is preserved on the Moon as regolith layers, ejecta layers, impact melt rocks, and ancient impact breccias. The impact history of the Earth and Moon possibly had profound effects on the origin and development of life. Decrease in meteor bombardment allowed life to develop on Earth. Life may have developed first on another body, such as Mars, then arrived via meteorite on Earth. The solar system may have experienced bursts of severe radiation from the Sun, other stars, or from unknown sources. The lunar regolith has recorded this radiation history in the form of implanted solar wind, solar flare materials and radiation damage. Lunar soil can be found sandwiched between layers of basalt or pyroclastic deposits. This filling constitutes a buried time capsule that is likely to contain well-preserved ancient regolith. Study of such samples will show us how the solar system has evolved and changed over time. The lunar tape recorder can provide detailed information on specific portions of solar and stellar variability. Data from the Moon also offers clues as to whether so-called fundamental constants have changed over time.

Cooper, Bonnie↗
DOE OSTI2021

Predicting and Synthesizing Interface Stabilized 2D Layers

The compound (Pb 2 MnSe 3 ) 0.6 VSe 2 was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb 2 MnSe 3 between layers of VSe 2 . This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb 2 MnSe 3 ) 0.6 VSe 2 was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe 2 layer consists of a Se–V–Se trilayer with octahedral coordination of the V atoms. The Pb 2 MnSe 3 layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb 2 Mn 1 Se 3 ) 0.6 VSe 2 undergoes a charge density wave transition at ~100 K and orders ferromagnetically at 35 K. Overall, the combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Long-wavelength Radar Studies of the Lunar Maria

Radar measurements at 70 cm and 7.5 m wavelengths provide insight into the structure and chemical properties of the upper 5-100 m of the lunar regolith and crust. Past work has identified a number of anomalous regions and changes in echo strength, some attributed to differences in titanium content. There has been little opportunity, however, to compare calibrated long-wavelength backscatter among different units or to theoretical model results. We combine recent high-resolution (3-5 km) 70-cm radar data for the nearside with earlier calibrated full-disk observations to provide a reasonable estimate of the true lunar backscatter coefficient. These data are tested against models for quasi-specular scattering from the surface, echoes from a buried substrate, and Mie scattering from surface and buried rocks. We find that 70 cm echoes likely arise from Mie scattering by distributed rocks within the soil, consistent with earlier hypotheses. Returns from a buried substrate would provide a plausible fit to the observations only if the regolith depth were ~3 m or less and varied little across the maria. Depolarized echoes are due to some combination of single and multiple scattering events, but it appears that single scattering alone could account for the observed echo power, based on comparisons with terrestrial rocky surfaces. Backscatter strength from the regolith is most strongly affected by the loss tangent, whose variation with mineral content is still poorly defined. We compared the backscatter values for the mare deposits to the oxide contents inferred from spectral ratio methods, and found that in general the unit boundaries evident in radar images closely follow those seen in color difference images. The 70-cm data are not well correlated with TiO2 values found using the Charette relationship nor with Fe abundances derived from Clementine observations. The lack of a relationship between radar echo and Fe content is reasonable given the distribution of iron among various mineral phases, but ilmenite content (FeTiO3) has typically been cited as the dominant cause of changes in loss tangent (and thus the radar absorption). The lack of correlation between the radar data and TiO2 estimates may arise from uncertainties in the Charette technique, subtle differences in the upper surface and bulk properties of the regolith, mineralogic effects on the radar not linked to titanium content, or to some combination of these factors. Dark crater haloes in the mare and highlands, and low radar returns from apparent cryptomare regions, are used to illustrate the role radar data can play in identifying changes in regolith composition; low-return haloes around craters such as Petavius may indicate 5-25% contamination of the highlands soil by excavated mare material or a layer of rock-poor ejecta at least several meters deep. The 7.5-m data were shown to correlate to a reasonable degree with estimates of Fe abundance, suggesting that this component of the mare basalts is primarily responsible for attenuation losses at very long wavelengths. The different sensitivities of the two radar wavelengths and multispectral data offers the potential for future deep mapping of the mare lava flows and regolith.

Lunar MariaRadarLunar Studies↗
NASA NTRS1995

Long-wavelength Radar Studies of the Lunar Maria

Radar measurements at 70 cm and 7.5 m wavelengths provide insight into the structure and chemical properties of the upper 5-100 m of the lunar regolith and crust. Past work has identified a number of anomalous regions and changes in echo strength, some attributed to differences in titanium content. There has been little opportunity, however, to compare calibrated long-wavelength backscatter among different units or to theoretical model results. We combine recent high-resolution (3-5 km) 70-cm radar data for the nearside with earlier calibrated full-disk observations to provide a reasonable estimate of the true lunar backscatter coefficient. These data are tested against models for quasi-specular scattering from the surface, echoes from a buried substrate, and Mie scattering from surface and buried rocks. We find that 70 cm echoes likely arise from Mie scattering by distributed rocks within the soil, consistent with earlier hypotheses. Returns from a buried substrate would provide a plausible fit to the observations only if the regolith depth were approx.3 m or less and varied little across the maria. Depolarized echoes are due to some combination of single and multiple scattering events, but it appears that single scattering alone could account for the observed echo power, based on comparisons with terrestrial rocky surfaces. Backscatter strength from the regolith is most strongly affected by the loss tangent, whose variation with mineral content is still poorly defined. We compared the backscatter values for the mare deposits to the oxide contents inferred from spectral ratio methods, and found that in general the unit boundaries evident in radar images closely follow those seen in color difference images. The 70-cm data are not well correlated with TiO2 values found using the Charette relationship nor with Fe abundances derived from Clementine observations. The lack of a relationship between radar echo and Fe content is reasonable given the distribution of iron among various mineral phases, but ilmenite content (FeTiO3) has typically been cited as the dominant cause of changes in loss tangent (and thus the radar absorption). The lack of correlation between the radar data and TiO2 estimates may arise from uncertainties in the Charette technique, subtle differences in the upper surface and bulk properties of the regolith, mineralogic effects on the radar not linked to titanium content, or to some combination of these factors. Dark crater haloes in the mare and highlands, and low radar returns from apparent cryptomare regions, are used to illustrate the role radar data can play in identifying changes in regolith composition; low-return haloes around craters such as Petavius may indicate 5-25% contamination of the highlands soil by excavated mare material or a layer of rock-poor ejecta at least several meters deep. The 7.5-m data were shown to correlate to a reasonable degree with estimates of Fe abundance, suggesting that this component of the mare basalts is primarily responsible for attenuation losses at very long wavelengths. The different sensitivities of the two radar wavelengths and multispectral data offers the potential for future deep mapping of the mare lava flows and regolith.

Lunar Studies↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructural Insights into Performance Loss of High-Voltage Spinel Cathodes for Lithium-ion Batteries

Spinel-structured LiNi x Mn 2-x O 4 (LNMO), with low-cost earth-abundant constituents, is a promising high-voltage cathode material for lithium-ion batteries. Even though extensive electrochemical investigations have been conducted on these materials, few studies have explored correlations between their loss in performance and associated changes in microstructure. Here, down to the atomic scale, the structural evolution of these materials is investigated upon the progressive cycling of lithium-ion cells. Transgranular cracking is revealed to be a key feature during cycling; this cracking is initiated at the particle surface and leads to the penetration of electrolytes along the crack path, thereby increasing particle exposure to the electrolyte. The lattice structure on the crack surface shows spatial variances, featuring a top layer of rock-salt, a sublayer of a Mn 3 O 4 -like arrangement, and then a mixed-cation region adjacent to the bulk lattice. The transgranular cracking, along with the emergence of local lattice distortion, becomes more evident with extended cycling. Further, phase transformation at primary particle surfaces and void formation through vacancy condensation is found in the cycled samples. All these features collectively contribute to the performance degradation of the battery cells during electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2020

Effects of Extended Aqueous Processing on Structure, Chemistry, and Performance of Polycrystalline LiNi x Mn y Co z O 2 Cathode Powders

The prospect of aqueous processing of LiNi x Mn y Co z O 2 (NMC) cathodes has significant appeal to battery manufacturers for the reduction in materials cost, toxicological risk, and environmental impact compared to conventional N -methyl-2-pyrrolidone (NMP)-based processing. However, the effects of aqueous processing of NMC powders at industrial timescales are not well studied, with prior studies mostly focusing on relatively brief water washing processes. Here, we investigate the bulk and surface impacts of extended aqueous processing of polycrystalline NMC powders with different compositions. We demonstrate that at timescales of several hours, polycrystalline NMC is susceptible to intergranular fracture, with the severity of fracture scaling with the NMC nickel content. While bulk crystallinity and composition are unchanged, surface sensitive techniques such as X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) indicate that the exposure of water leads to a level of delithiation, nickel reduction, and reconstruction from the layered to rock-salt structure at the surface of individual grains. Dynamic single NMC microparticle compression testing suggests that the resulting mechanical stresses weaken the integrity of the polycrystalline particle and increases susceptibility of intergranular fracture. The initially degraded surfaces along with the increased surface area lead to faster capacity fade and impedance growth during electrochemical cycling. From this work, it is demonstrated that NMC powders require surface or grain boundary modifications to make industrial-scale aqueous cathode processing viable, especially for next-generation nickel-rich NMC chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Intrinsic exchange bias from interfacial reconstruction in an epitaxial Ni x Co y Fe 3– x – y O 4 (111)/α-Al 2 O 3 (0001) thin film family

Intrinsic exchange bias is known as the unidirectional exchange anisotropy that emerges in a nominally single-component ferro-(ferri-)magnetic system. In this work, with magnetic and structural characterizations, we demonstrate that intrinsic exchange bias is a general phenomenon in (Ni, Co, Fe)-based spinel oxide films deposited on α-Al 2 O 3 (0001) substrates, due to the emergence of a rock-salt interfacial layer consisting of antiferromagnetic CoO from interfacial reconstruction. We show that in Ni x Co y Fe 3–x–y O 4 (111)/α-Al 2 O 3 (0001) films, intrinsic exchange bias and interfacial reconstruction have consistent dependences on Co concentration y, while the Ni and Fe concentration appears to be less important. This work establishes a family of intrinsic exchange bias materials with great tunability by stoichiometry and highlights the strategy of interface engineering in controlling material functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Impact of Electrolyte Additives on the Lifetime of High Voltage NMC Lithium-Ion Pouch Cells

This work involves improving the lifetime of lithium-ion cells during high voltage cycling using electrolyte additives. Three generations of electrolyte additives were investigated and screened in NMC442/graphite pouch cells using a 24 h voltage-hold protocol at 40 degrees C to accelerate oxidative reactions occurring at 4.4 V. Once promising additives and combinations were identified, they were then tested in cobalt-free NMC640/graphite cells for long-term cycling to upper cutoff voltages of 4.3, 4.4, and 4.5 V at temperatures of 20, 40, and 55 degrees C. Degradation mechanisms were probed using dV/dQ analysis, micro-X-ray fluorescence spectroscopy, and electrochemical impedance spectroscopy. The primary failure mode of cells held at high voltages is due to increase in cell impedance, which is correlated to the dissolution of transition metals, specifically manganese, originating from the positive electrode. We believe this dissolution is presumably due to the formation of a high impedance rock salt surface layer on the NMC positive electrode particles. Such deleterious outcomes can be limited by selecting an appropriate electrolyte additive package. It is hoped that this paper can provide a starting point for developing NMC Li-ion cells that can operate to voltages as high as 4.4 V and still display long lifetimes.

Azam, Saad↗
DOE OSTI2024

Characterization of Soil Thermal and Electrical Properties along Multiple Hillslope Transects at Teller Road Site, Seward Peninsula, Alaska, 2017

This dataset has been acquired along five-119 m long transects located on the bottom part of the watershed hillslope at the NGEE Arctic Teller Road site at mile marker 27 (TL_MM27) on the Seward Peninsula, Alaska in July and September 2017. The Distributed Temperature Profiling (DTP) system dataset consist in vertically-resolved profile of soil temperature covering the top 0.8 m of soil with 8 cm interval. In addition to DPT data, electrical resistivity tomography (ERT) data, soil moisture, depth to rock or thaw layer thickness (no differentiation) and ground elevations data have been acquired along each of the transects. A UAV-based geotiff mosaic of the investigated site is also provided. The four data types provided with this dataset of 37 files (*.csv, *.tif, *.DATA): (1) soil temperature profiles, (2) ERT data, (3) the physical measurements of the thaw layer, and (4) an orthomosaic GeoTIFF of the transect study area.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Distinguishing major lithologic types in rocks of precambrian age in central Wyoming using multilevel sensing, with a chapter on possible economic significance of iron formation discovered by use of aircraft images in the Granite Mountains of Wyoming

The author has identified the following significant results. Information obtained by remote sensing from three altitude levels: ERTS-1 (565 miles), U-2 (60,000 feet), and C-130 aircraft (15,000 feet) illustrates the possible application of multilevel sensing in mineral exploration. Distinction can be made between rocks of greenstone belts and rocks of granite-granite gneiss areas by using ERTS-1 imagery in portions of the Precambrian of central Wyoming. Study of low altitude color and color infrared photographs of the mafic terrain revealed the presence of metasedimentary rocks with distinct layers that were interpreted as amphibolite by photogeologic techniques. Some of the amphibolite layers were found to be iron formation when examined in the field. To our knowledge this occurrence of iron formation has not been previously reported in the literature.

Houston, R. S.↗
NASA NTRS1987

A chemical and petrological model of the lunar crust

Information is given on the composition and structure of the lunar crust. A lunar model is illustrated, indicating that it has essentially two layers, anorthositic mixed rocks overlaying a generally noritic crystalline basement. Implications relative to lunar evolution are discussed.

Spudis, Paul D.↗