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DOE OSTI2026

Coherent and Dynamic Small Polaron Delocalization in CuFeO 2

Small polarons remain a bottleneck in realizing efficient transition metal oxide devices. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain unclear. Here, we measure small polaron formation in CuFeO 2 using transient extreme ultraviolet reflection spectroscopy and compare to theoretical predictions in realistically parametrized Holstein models, demonstrating that polaron localization depends on coupling to high-frequency versus low-frequency phonon bath components. We measure small polaron formation on a comparable ∼100 fs timescale to other Fe(III) compounds. Dynamic delocalization of the polaron follows formation through a coherent lattice expansion between Fe–O layers and charge-sharing with surrounding Fe(IV) states. Simulations reveal two major factors dictate polaron formation timescales: phonon density and reorganization energy distributions between acoustic and optical modes, matching experimental findings. Our work shows how electronic-structural coupling in a polaron-host material can be leveraged to suppress polaronic effects for various applications.

Hematite↗

DOE OSTI2021

Effects of Fe(III) Oxide Mineralogy and Phosphate on Fe(II) Secondary Mineral Formation during Microbial Iron Reduction

The bioreduction of Fe(III) oxides by dissimilatory iron-reducing bacteria may result in the formation of a suite of Fe(II)-bearing secondary minerals, including magnetite (a mixed Fe(II)/Fe(III) oxide), siderite (Fe(II) carbonate), vivianite (Fe(II) phosphate), chukanovite (ferrous hydroxy carbonate), and green rusts (mixed Fe(II)/Fe(III) hydroxides). In an effort to better understand the factors controlling the formation of specific Fe(II)-bearing secondary minerals, we examined the effects of Fe(III) oxide mineralogy, phosphate concentration, and the availability of an electron shuttle (9,10-anthraquinone-2,6-disulfonate, AQDS) on the bioreduction of a series of Fe(III) oxides (akaganeite, feroxyhyte, ferric green rust, ferrihydrite, goethite, hematite, and lepidocrocite) by Shewanella putrefaciens CN32, and the resulting formation of secondary minerals, as determined by X-ray diffraction, Mössbauer spectroscopy, and scanning electron microscopy. The overall extent of Fe(II) production was highly dependent on the type of Fe(III) oxide provided. With the exception of hematite, AQDS enhanced the rate of Fe(II) production; however, the presence of AQDS did not always lead to an increase in the overall extent of Fe(II) production and did not affect the types of Fe(II)-bearing secondary minerals that formed. The effects of the presence of phosphate on the rate and extent of Fe(II) production were variable among the Fe(III) oxides, but in general, the highest loadings of phosphate resulted in decreased rates of Fe(II) production, but ultimately higher levels of Fe(II) than in the absence of phosphate. In addition, phosphate concentration had a pronounced effect on the types of secondary minerals that formed; magnetite and chukanovite formed at phosphate concentrations of ≤1 mM (ferrihydrite), <~100 µM (lepidocrocite), 500 µM (feroxyhyte and ferric green rust), while green rust, or green rust and vivianite, formed at phosphate concentrations of 10 mM (ferrihydrite), ≥100 µM (lepidocrocite), and 5 mM (feroxyhyte and ferric green rust). These results further demonstrate that the bioreduction of Fe(III) oxides, and accompanying Fe(II)-bearing secondary mineral formation, is controlled by a complex interplay of mineralogical, geochemical, and microbiological factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2008

Constraining the Active Galactic Nucleus Contribution in a Multiwavelength Study of Seyfert Galaxies

We have studied the relationship between the high- and low-ionization [O IV] (lambda)25.89 microns, [Ne III] (lambda)15.56 microns, and [Ne II] (lambda)12.81 microns emission lines with the aim of constraining the active galactic nuclei (AGNs) and star formation contributions for a sample of 103 Seyfert galaxies.We use the [O IV] and [Ne II] emission as tracers for the AGN power and star formation to investigate the ionization state of the emission-line gas.We find that Seyfert 2 galaxies have, on average, lower [O IV]/[Ne II] ratios than Seyfert 1 galaxies. This result suggests two possible scenarios: (1) Seyfert 2 galaxies have intrinsically weaker AGNs, or (2) Seyfert 2 galaxies have relatively higher star formation rates than Seyfert 1 galaxies. We estimate the fraction of [Ne II] directly associated with the AGNs and find that Seyfert 2 galaxies have a larger contribution from star formation, by a factor of approx.1.5 on average, than what is found in Seyfert 1 galaxies. Using the stellar component of [Ne II] as a tracer of the current star formation, we found similar star formation rates in Seyfert 1 and Seyfert 2 galaxies.We examined the mid- and far-infrared continua and found that [Ne II] is well correlated with the continuum luminosity at 60 microns and that both [Ne III] and [O IV] are better correlated with the 25 micron luminosities than with the continuum at longer wavelengths, suggesting that the mid-infrared continuum luminosity is dominated by the AGN, while the far-infrared luminosity is dominated by star formation. Overall, these results test the unified model of AGNs and suggest that the differences between Seyfert galaxies cannot be solely due to viewing angle dependence.

Melendez, M.↗

DOE OSTI2022

CO 2 Storage prospeCtive Resource Estimation Excel aNalysis (CO 2 -SCREEN) User’s Manual: Python_V4.1

This user’s manual guides the use of the National Energy Technology Laboratory’s (NETL) CO 2 Storage prospeCtive Resource Estimation Excel aNalysis (CO 2 -SCREEN) tool, which was developed to aid users in screening geologic formations for prospective CO 2 storage resources. This manual is specific to the CO 2 -SCREEN 4.1 version which is based in Python. The 4.1 version of CO 2 -SCREEN adds in newly updated storage efficiency factors for saline formations. CO 2 -SCREEN applies U.S. Department of Energy (DOE) methods and equations for estimating prospective CO 2 storage resources for saline formations, shale formations, and residual oil zones (ROZ). CO 2 -SCREEN was developed to be substantive and user-friendly and provide a consistent method for calculating prospective CO 2 storage resources. CO 2 -SCREEN uses a Java- based graphical user interface (GUI) for data inputs and uses Python to calculate prospective CO 2 storage resources.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

CO 2 Storage prospeCtive Resource Estimation Excel aNalysis (CO 2 -SCREEN) User’s Manual: Python_V5.0

58 GEOSCIENCES↗

NASA NTRS1973

View factor computer program (program view) user's manual

The purpose of program VIEW is to compute view factors between specified surfaces and to be compatible with level 15.5 of the NASTRAN structural analysis program. Program VIEW is a modification of a (finite element) view factor computation program called RAVFAC. VIEW is designed to run on an IBM System/360 operating under OS (operating system), with a minimum region size of 110 K bytes. The actual computation of view factors is still performed exactly as it was in the original version of RAVFAC. In developing VIEW, RAVFAC was modified to satisfy the following compatibility requirements: (1) accept finite element input which can also be used as input to NASTRAN, (2) produce output (view factors) in a format which can be used as input to NASTRAN, and (3) follow NASTRAN program design so that in the future VIEW can be incorporated into NASTRAN as a subroutine. The VIEW program permits computation of the view factors between surfaces, taking into account the presence of any intermediate surfaces. VIEW also computes these view factors either by contour integration or by finite difference (double summation) methods.

Puccinelli, E. F.↗

NASA NTRS1971

The role of shock waves in the formation of organic compounds in the primeval atmosphere.

It is shown that shock waves from micrometeorites, meteors, meteorites, and thunder are of interest from the viewpoint of contributing significantly to the total accumulation of organic compounds in primeval times. The multitude of recombination reactions occurring in connection with shock waves could be an important factor in the formation of more complex compounds. Lower bound kinetic energies available to micrometeorites, cometary meteorites, stony and iron meteorites are calculated.

Hochstim, A. R.↗

NASA NTRS2010

Development of an In Flight Vision Self-Assessment Questionnaire for Long Duration Space Missions

OVERVIEW A NASA Flight Medicine optometrist teamed with a human factors specialist to develop an electronic questionnaire for crewmembers to record their visual acuity test scores and perceived vision assessment. It will be implemented on the International Space Station (ISS) and administered as part of a suite of tools for early detection of potential vision changes. The goal of this effort was to rapidly develop a set of questions to help in early detection of visual (e.g. blurred vision) and/or non-visual (e.g. headaches) symptoms by allowing the ISS crewmembers to think about their own current vision during their spaceflight missions. PROCESS An iterative process began with a Space Shuttle one-page paper questionnaire generated by the optometrist that was updated by applying human factors design principles. It was used as a baseline to establish an electronic questionnaire for ISS missions. Additional questions needed for the ISS missions were included and the information was organized to take advantage of the computer-based file format available. Human factors heuristics were applied to the prototype and then they were reviewed by the optometrist and procedures specialists with rapid-turn around updates that lead to the final questionnaire. CONCLUSIONS With about only a month lead time, a usable tool to collect crewmember assessments was developed through this cross-discipline collaboration. With only a little expenditure of energy, the potential payoff is great. ISS crewmembers will complete the questionnaire at 30 days into the mission, 100 days into the mission and 30 days prior to return to Earth. The systematic layout may also facilitate physicians later data extraction for quick interpretation of the data. The data collected along with other measures (e.g. retinal and ultrasound imaging) at regular intervals could potentially lead to early detection and treatment of related vision problems than using the other measures alone.

Byrne, Vicky E.↗

NASA NTRS1954

Formation and Combustion of Smoke in Laminar Flames

The nature and formation of smoke and its combustion were investigated. Smoke, which consist of tiny mesomorphous crystals tightly packed into popcorn-ball-like particles that agglomerate to give filaments, was found to contain about 5 percent of the hydrogen originally present in the fuel. Factors affecting smoke formation were studied in both diffusion flames and premixed Bunsen flames. It is suggested that smoking tendency increases with increasing stability of the carbon skeleton of the molecule, as determined by relative bond strength.

Schalla, Rose L↗

NASA NTRS2002

Subcutaneous administration of insulin-like growth factor (IGF)-II/IGF binding protein-2 complex stimulates bone formation and prevents loss of bone mineral density in a rat model of disuse osteoporosis

Elevated serum levels of insulin-like growth factor binding protein-2 (IGFBP-2) and a precursor form of IGF-II are associated with marked increases in bone formation and skeletal mass in patients with hepatitis C-associated osteosclerosis. In vitro studies indicate that IGF-II in complex with IGFBP-2 has high affinity for bone matrix and is able to stimulate osteoblast proliferation. The purpose of this study was to determine the ability of the IGF-II/IGFBP-2 complex to increase bone mass in vivo. Osteopenia of the femur was induced by unilateral sciatic neurectomy in rats. At the time of surgery, 14-day osmotic minipumps containing vehicle or 2 microg IGF-II+9 microg IGFBP-2/100g body weight/day were implanted subcutaneously in the neck. Bone mineral density (BMD) measurements were taken the day of surgery and 14 days later using a PIXImus small animal densitometer. Neurectomy of the right hindlimb resulted in a 9% decrease in right femur BMD (P<0.05 vs. baseline). This loss in BMD was completely prevented by treatment with IGF-II/IGFBP-2. On the control limb, there was no loss of BMD over the 14 days and IGF-II/IGFBP-2 treatment resulted in a 9% increase in left femur BMD (P<0.05). Bone histomorphometry indicated increases in endocortical and cancellous bone formation rates and in trabecular thickness. These results demonstrate that short-term administration of the IGF-II/IGFBP-2 complex can prevent loss of BMD associated with disuse osteoporosis and stimulate bone formation in adult rats. Furthermore, they provide proof of concept for a novel anabolic approach to increasing bone mass in humans with osteoporosis.

NASA Discipline Regulatory Physiology↗

NASA NTRS1974

A rheological mechanism of penetrative wear

A model is proposed which explains the penetrative wear of a soft material by a harder one. Three distinct modes of penetration are present depending on the applied load. During the most severe penetration plate-like wear debris is ejected at the leading edge of the slider. A series of slip line fields is presented to approximate this debris formation process. Plastic constraint is seen to be an important factor in wear particle formation.

Bates, T. R., Jr.↗

DOE OSTI2025

Multi-energy ion irradiation effects and distinctive features of color center generation in yttria-stabilized zirconia driven by structural discrepancy

Regarding a requirement for inert matrix fuel (IMF) to burn minor actinides and plutonium and high-level waste immobilization, Yttria-stabilized zirconia (ZrO 2 -6.5 wt% Y 2 O 3 ) (YSZ) crystals with cubic phase are selected to comprehensively evaluate the irradiation resistance by irradiation-induced structural discrepancies across multiple energy conditions. Electronic excitation and nuclear collisions reveal distinct color centers, influenced by varying component ratios that reflect their formation mechanisms. Key factors driving ultra-fast structural transitions include collision cascades, pressure waves, and energy dissipation from electronic excitation. In this work, we find that in the electronic energy loss (E ele )-dominant region, internal latent tracks with unique surface nanostructures emerge, distinct from the defect clusters seen in the nuclear energy loss (E nuc )-dominant region, while the threshold for latent track formation and melting are identified. In conclusion, structural discrepancies driven by different energy-loss mechanisms promote the generation of singly ionized and nearest-neighbor doubly ionized oxygen vacancies, which respectively dominate the formation of F⁺ and T-centers, resulting in bandgap narrowing (4.80 eV → 4.73 eV), and furthermore triggering visible light emission (2.17 eV → 2.20 eV) in irradiated YSZ crystals, thus, enabling the design of novel irradiation-tailored material functionalities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Targeted modulation of pennycress lipid droplet proteins impacts droplet morphology and seed oil content

SUMMARY Lipid droplets (LDs) are unusual organelles that have a phospholipid monolayer surface and a hydrophobic matrix. In oilseeds, this matrix is nearly always composed of triacylglycerols (TGs) for efficient storage of carbon and energy. Various proteins play a role in their assembly, stability and turnover, and even though the major structural oleosin proteins in seed LDs have been known for decades, the factors influencing LD formation and dynamics are still being uncovered mostly in the “model oilseed” Arabidopsis. Here we identified several key LD biogenesis proteins in the seeds of pennycress, a potential biofuel crop, that were correlated previously with seed oil content and characterized here for their participation in LD formation in transient expression assays and stable transgenics. One pennycress protein, the lipid droplet associated protein‐interacting protein (LDIP), was able to functionally complement the Arabidopsis ldip mutant, emphasizing the close conservation of lipid storage among these two Brassicas. Moreover, loss‐of‐function ldip mutants in pennycress exhibited increased seed oil content without compromising plant growth, raising the possibility that LDIP or other LD biogenesis factors may be suitable targets for improving yields in oilseed crops more broadly.

Guzha, Athanas↗

DOE OSTI2020

Machine learning substitutional defect formation energies in ABO 3 perovskites

Perovskite oxides are a promising material platform for use in a wide range of technological applications including electronics, sensors, fuel cells, and catalysis. This is owing to the extraordinary tunability of their physical and chemical properties via defect engineering. The feasibility and the stability of a defect, such as a substitutional dopant, in the host lattice is usually obtained via experiments and/or through detailed quantum mechanical calculations. Both of these conventional routes are expensive and time consuming. An alternative is a data-driven machine learning (ML)-based approach. In this work, we have applied ML techniques to identify the factors that influence defect formation energy, which is an important measure of the stability of the defects, in perovskite oxides. Using 13 elemental properties as features and random forest regression, we demonstrate a systematic approach to down-selecting from the larger set of features to those that are important, establishing a framework for accurate predictions of the defect formation energy. We quantitatively show that the most important factors that control the dopant stability are the dopant ionic size, heat of formation, effective tolerance factor, and oxidation state. Our work reveals previously unknown correlations, chemical trends, and the interplay between stability and underlying chemistries. Hence, these results showcase the efficacy of ML tools in identifying and quantifying different feature-dependencies and provide a promising route toward dopant selection in the perovskites. Herein, we have developed a framework that itself is general and can be potentially applied to other material classes.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Shock tube study of the fuel structure effects on the chemical kinetic mechanisms responsible for soot formation, part 2

Soot formation in oxidation of allene, 1,3-butadiene, vinylacetylene and chlorobenzene and in pyrolysis of ethylene, vinylacetylene, 1-butene, chlorobenzene, acetylen-hydrogen, benzene-acetylene, benzene-butadiene and chlorobenzene-acetylene argon-diluted mixtures was studied behind reflected shock waves. The results are rationalized within the framework of the conceptual models. It is shown that vinylacetylene is much less sooty than allene, which indicates that conjugation by itself is not a sufficient factor for determining the sooting tendency of a molecule. Structural reactivity in the context of the chemical kinetics is the dominant factor in soot formation. Detailed chemical kinetic modeling of soot formation in pyrolysis of acetylene is reported. The main mass growth was found to proceed through a single dominant route composed of conventional radical reactions. The practically irreversible formation reactions of the fused polycyclic aromatics and the overshoot by hydrogen atom over its equilibrium concentration are the g-driving kinetic forces for soot formation.

Frenklach, M.↗

NASA NTRS1978

Primitive atmosphere and implications for the formation of channels on Mars

It is suggested that, if primitive Mars had a reducing atmosphere composed mainly of methane, this atmosphere could be polymerized by solar ultraviolet radiation to produce higher hydrocarbons. These compounds, which would be low-viscosity liquids at present temperatures on Mars, could have contributed to the formation of channels. The Martian atmosphere model used in the analysis is similar to Sagan's (1977), except that ammonia is omitted. Major reactions in this early Martian atmosphere are examined, and the number densities of the lighter alkanes in the lower atmosphere of Mars are determined. Since the photochemical mechanism investigated here would provide only a modest amount of fluid for a comparatively brief period of time (10-100 million years), liquid alkanes would not be the major factor in the formation of the channels, although their derivatives could contribute to the greenhouse effect or depress the freezing point of water.

Yung, Y. L.↗

NASA NTRS2003

Magnetite-Magnesioferrite Phase Relations and Application to ALH84001

Oxygen fugacity (fO2) is an important factor in planetary formation and evolution. Certain minerals or assemblages of minerals are stable only under certain fO2 conditions (at a constant T and P) and can be recorders of ambient fO2 during geologic processes. The best estimate of oxygen fugacity from mineral assemblages has implications, from large-scale models of planetary evolution to interpretation of single meteorites. For example, redox conditions are part of the discussion of the origin and history of shergottites, basaltic rocks in meteorites from Mars [1-4]. In addition oxygen fugacity may be an important factor to consider in the interpretation of the carbonate and magnetite assemblages seen in ALH84001 [5].

Koziol, Andrea M.↗

DOE OSTI2021

Charge Condensation and Lattice Coupling Drives Stripe Formation in Nickelates

Revealing the predominant driving force behind symmetry breaking in correlated materials is sometimes a formidable task due to the intertwined nature of different degrees of freedom. This is the case for La 2–x Sr x NiO 4+δ , in which coupled incommensurate charge and spin stripes form at low temperatures. Here, we use resonant x-ray photon correlation spectroscopy to study the temporal stability and domain memory of the charge and spin stripes in La 2–x Sr x NiO 4+δ . Although spin stripes are more spatially correlated, charge stripes maintain a better temporal stability against temperature change. More intriguingly, charge order shows robust domain memory with thermal cycling up to 250 K, far above the ordering temperature. Furthermore, these results demonstrate the pinning of charge stripes to the lattice and that charge condensation is the predominant factor in the formation of stripe orders in nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗