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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET between the Spx and the B890 bacterio-chlorophyll (BChl), whose Q{sub x} and Q{sub y} transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S{sub 2} of the Spx towards the Q{sub x} state of the B890, and (iii) the internal conversion from Q{sub x} to Q{sub y} within the B890.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Long-term behaviour of starspots. III - Active longitudes on the long-period RS CVn star HK Lacertae

Thirteen years of photometry were used to study active longitudes on the surface of HK Lacertae. The decaying and forming phenomena of active areas in the years of 1980-1981, 1983-1984, and 1988-1989 are shown. New activity centers suddenly occur near the same orbital phase (0.6) and have lifetimes of several (greater than 6) years. The average rotational period of HK Lac is 24.2852 d; compared to the orbital period of 24.4284 d, this implies a 32 degree/year drift of the active areas on the stellar surface. Two possible interpretations for the period difference are discussed: pseudosynchronism and rigidity of magnetic patterns. The active longitudes on HK Lac are compared with similar phenomena found on the sun.

Olah, K.↗
DOE OSTI2024

Planarizing Spalled GaAs(100) Surfaces by MOVPE Growth

III-V photovoltaic devices have demonstrated exceptional performance across various applications, with controlled crystal fracturing, known as controlled spalling, emerging as a promising method to reduce costs by enabling substrate reuse. Spalling GaAs(100) substrates, a commonly used substrate in III-V photovoltaics, results in faceted ridges that must be planarized to grow high-quality photovoltaic devices. Here, in this study, we demonstrate that a GaAs(100) wafer offcut toward [$0\bar{11}$] and spalled toward [$011$] can be efficiently planarized by growing C:GaAs by metal-organic vapor phase epitaxy (MOVPE) on the surface, with up to 95% of the nominally deposited material used to fill the valleys between ridges. We find that reducing the offcut to 2° enhances the planarizing capability of C:GaAs. A surface morphology model indicates that the density of surface dangling bonds significantly influences the growth evolution of undoped GaAs surfaces. In contrast, the model suggests that the effectiveness of C:GaAs as a smoothing layer stems from modifying the atomic surface structure and, consequently, the associated sticking coefficients of the facets, which can alter the evolution of surface morphology. Our findings provide guidelines for the epitaxial planarization of semiconductor surfaces and improve the understanding of MOVPE growth on nonplanar surfaces.

14 SOLAR ENERGY↗
DOE OSTI2026

Draft ASME Code Case to qualify L-PBF 316H material for Section III, Division 5 applications

This report documents the AMMT program’s development and submission of a draft ASME Code Case to qualify Laser Powder Bed Fusion (L PBF) Type 316H stainless steel for Section III, Divi-sion 5 Class A and SM high temperature nuclear applications. It summarizes the technical basis, the comprehensive high temperature mechanical test database assembled between 2023–2026, and the proposed code language and qualification framework submitted to ASME. The work was co-ordinated across multiple national laboratories and leverages prior ASME efforts to integrate additive manufacturing into the Boiler & Pressure Vessel Code. The body of the report describes the experimental database and analysis supporting the Code Case: tensile, creep, fatigue, creep fatigue, and thermal aging tests collected from multiple additive manufacturing sites, machine types, and powder lots, with material processed by a solution anneal heat treatment. The dataset — including both full size and subsized specimens and tests oriented parallel and perpendicular to build direction — shows limited tensile anisotropy, tensile properties comparable to wrought 316H, creep strength within the scatter of wrought material, but markedly reduced creep ductility above about 650 °C associated with rapid σ phase formation in L PBF microstructures. The draft Code Case itself prescribes a staged qualification model (manufacturing process qualification, component qualification, and per build witness testing), treats L PBF components as equivalent to Type 316 weld metal for design and inspection, and requires mechanical, chemical, and metallographic controls tied to ASTM/ISO 52946. Key acceptance criteria include tensile tests within a 90% prediction interval of the AMMT dataset, a creep fatigue screening test adapted from ASME Section III, Division 5, Subsection HB, HBB 2800 but with the cycle acceptance reduced to 100 for L PBF material, and double volumetric inspection of production components. The report concludes that the present data support treating L PBF 316H as analogous to conventional fusion weld metal for Division 5 design and inspection, while highlighting important caveats: the σ phase driven loss of creep ductility above ~650 °C, preliminary indications of enhanced creep fatigue sensitivity in some lots, and remaining gaps in long term aging and additional cyclic testing. Recommended next actions include completing outstanding cyclic and long duration creep/aging tests on the solution annealed condition, supporting inclusion of the 316H chemistry and heat treatment in ASTM/ISO 52946, and continuing engagement with ASME and NRC during balloting and review to enable industry adoption.

Messner, Mark C. (ORCID:0000000200404385)↗
DOE OSTI2016

Imaging and quantification of spreading and trapping of carbon dioxide in saline aquifers using meter-scale laboratory experiments

The role of capillary forces during buoyant migration of CO 2 is critical toward plume immobilization within the postinjection phase of a geological carbon sequestration operation. However, the inherent heterogeneity of the subsurface makes it very challenging to evaluate the effects of capillary forces on the storage capacity of these formations and to assess in situ plume evolution. To overcome the lack of accurate and continuous observations at the field scale and to mimic vertical migration and entrapment of realistic CO 2 plumes in the presence of a background hydraulic gradient, we conducted two unique long-term experiments in a 2.44 m × 0.5 m tank. X-ray attenuation allowed measuring the evolution of a CO 2 -surrogate fluid saturation, thus providing direct insight into capillarity-dominated and buoyancy-dominated flow processes occurring under successive drainage and imbibition conditions. The comparison of saturation distributions between two experimental campaigns suggests that layered-type heterogeneity plays an important role on nonwetting phase (NWP) migration and trapping, because it leads to (i) longer displacement times (3.6 months versus 24 days) to reach stable trapping conditions, (ii) limited vertical migration of the plume (with center of mass at 39% versus 55% of aquifer thickness), and (iii) immobilization of a larger fraction of injected NWP mass (67.2% versus 51.5% of injected volume) as compared to the homogenous scenario. Finally, while these observations confirm once more the role of geological heterogeneity in controlling buoyant flows in the subsurface, they also highlight the importance of characterizing it at scales that are below seismic resolution (1–10 m).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A pilot-process for calcium hydroxide production from iron slag by low-temperature precipitation

The production of Ca(OH) 2 via thermal decomposition of limestone is an energy intensive process resulting in significant CO 2 emissions. However, if produced in a manner that obviates the need for the thermal decomposition of limestone, Ca(OH) 2 could be a “CO 2 -negative” material. Herein, we design and demonstrate the operation of a continuous, low-temperature (< 100 °C), aqueous-phase pilot-process to produce Ca(OH) 2 using calcium extracted from alkaline industrial wastes. The three-step process encompasses unit operations including: (i) calcium leaching from basic oxygen furnace BOF slag, (ii) leachate concentration by reverse osmosis (RO), and (iii) Ca(OH) 2 precipitation by temperature swing. Here this process presents several advantages compared to the traditional route. First, it advances the recycling of waste from the steel industry. Second, it operates significantly below the temperature used in conventional lime production (900 °C) as it bypasses limestone calcination, responsible for ~65% of the CO 2 emissions from the current process. Thus, the new process has a lower CO 2 footprint and enables the use of industrial waste heat. The mass and energy balances were quantified to reveal that increasing the calcium concentration of the feed solution and the precipitation temperature, decrease the energy demands of the RO step, thereby reducing the process’s overall CO 2 footprint. The pilot system operated continuously and achieved a production rate of nearly 1 kg per day of Ca(OH) 2 with a purity greater than 95 wt%. The average particle size of the precipitates depended on the residence time in the precipitation reactor, demonstrating an ability to produce size-controlled particulates. Importantly, the process achieved full water recirculation/reutilization level indicative of a low-consumable water demand. The outcomes offer new insights and understanding relevant to developing and upscaling low-CO 2 processes for cement, lime, and portlandite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure

We present a theoretical study of the thermoelectric efficiency of “interlaced crystals”, recently discovered in hexagonal-CuInS2 nanoparticles. Interlaced crystals are I–III–VI 2 or II-IV-V 2 tetrahedrally bonded compounds. They have a perfect Bravais lattice in which the two cations have an infinite set of possible ordering patterns within the cation sublattice. The material comprises nanoscale interlaced domains and phases with corresponding boundaries. Here we employ density functional theory and large-scale molecular dynamics calculations based on model classical potentials to demonstrate that the phase and domain boundaries are effective phonon scatterers and greatly suppress thermal conductivity. However, the absence of both structural defects and strain in the interlaced material results in a minimal effect on electronic properties. Here, we predict an increase of thermal resistivity of up to 2 orders of magnitude, which makes interlaced crystals an exceptional candidate for thermoelectric applications.

density functional theory↗
DOE OSTI2018

Bagnold Dunes Campaign Phase 2: Visible/Near-Infrared Reflectance Spectroscopy of Longitudinal Ripple Sands

As part of the Phase 2 Bagnold Dune campaign at Gale Crater, Mars, constraints on the geochemistry, mineralogy, and oxidation state of pristine and disturbed linear sand ripples were made using visible/near–infrared spectral observations for comparison to Phase 1 spectra of the barchan dunes to the north. Spectra acquired by the ChemCam and Mastcam instruments (400–1,000 nm) at four Phase 2 locations revealed similar overall spectral trends between the two regions, but most Phase 2 sands were redder in the visible wavelengths. The majority of targets exhibited lower red/infrared ratios, higher ~530–nm band depths, and higher red/blue ratios than Phase 1 samples, suggesting a greater proportion of redder, fine–grained, ferric sands in Phase 2 samples. Here, this is consistent with the slightly greater proportion of hematite in Phase 2 samples as determined from CheMin analyses of the Ogunquit sands, which may reflect contamination from the surrounding hematite–bearing Murray formation bedrock.

58 GEOSCIENCES↗
DOE OSTI2022

High-pressure structural systematics of dysprosium metal compressed in a neon pressure medium to 182 GPa

Here we present an experimental and theoretical study of dysprosium metal compressed in the soft pressure transmitting medium Ne up to 182 and 300 GPa, respectively. Angle-dispersive x-ray powder diffraction data from each of the high-pressure polymorphs shows anisotropic compression behavior indicating changes to the electron density distribution throughout its polymorphic landscape. We compare the monoclinic (mC4) and orthorhombic (oF16) structures for the collapsed structure for Dy above 82 GPa and verify that the oF16 structure offers a better fit to our data than the previously reported mC4 structure. Further, we have found that the oF16 structure undergoes similar anisotropic compression of its lattice parameters, with a turning point above 160 GPa; suggesting a potential phase transition at pressures much higher than achieved in this study. Density functional theory calculations show the likely candidate for this new high-pressure phase is the isosymmetric oF8 structure, which is predicted to be lower in energy than the oF16 structure above 275 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Active Galactic Nuclei with a Low-metallicity Narrow-line Region

Low-metallicity active galactic nuclei (AGNs) are interesting to study for the early phase of AGN evolution. However, most AGNs are chemically matured, and accordingly, low-metallicity AGNs are extremely rare. One approach to search for low-metallicity AGNs systematically is utilizing the so-called BPT diagram that consists of the [O iii]λ5007/Hβ λ4861 and [N ii]λ6584/Hα λ6563 flux ratios. Specifically, photoionization models predict that low-metallicity AGNs show a high [O iii]λ5007/Hβλ4861 ratio and a relatively low [N ii]λ6584/Hαλ6563 ratio that corresponds to the location between the sequence of star-forming galaxies and that of usual AGNs on the BPT diagram (hereafter “the BPT valley”). However, other populations of galaxies such as star-forming galaxies and AGNs with a high electron density or a high-ionization parameter could be also located in the BPT valley, not only low-metallicity AGNs. In this paper, we examine whether most of the emission-line galaxies at the BPT valley are low-metallicity AGNs or not. We select 70 BPT-valley objects from 212,866 emission-line galaxies obtained by the Sloan Digital Sky Survey. Among the 70 BPT-valley objects, 43 objects show firm evidence of the AGN activity, i.e., the He ii λ4686 emission and/or weak but significant broad Hα emission. Our analysis shows that those 43 BPT-valley AGNs are not characterized by a very high gas density nor ionization parameter, inferring that at least 43 among 70 BPT-valley objects (i.e., >60%) are low-metallicity AGNs. This suggests that the BPT diagram is an efficient tool to search for low-metallicity AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Exciter For X-Band Transmitter And Receiver

Report describes developmental X-band exciter for X-band uplink subsystem of Deep Space Network. X-band transmitter-exciting signal expected to have fractional frequency stability of 5.2 X 10 to negative 15th power during 1,000-second integration period. Generates coherent test signals for S- and X-band Block III translator of Deep Space Network, Doppler-reference signal for associated Doppler-extractor system, first-local-oscillator signal for associated receiver, and reference signal for associated ranging subsystem. Tests of prototype exciter show controlling and monitoring and internal phase-correcting loops perform according to applicable design criteria. Measurements of stability of frequency and of single-sideband noise spectral density of transmitter-exciting signal made subsequently.

Johns, Carl E.↗
NASA NTRS2017

A Ground-Based Study on Extruder Standoff Distance for the 3D Printing in Zero Gravity Technology Demonstration Mission

Analysis of phase I specimens produced as part of the 3D printing in zero G technology demonstration mission exhibited some differences in structure and performance for specimens printed onboard the International Space Station (ISS) and specimens produced on the ground with the same printer prior to its launch. This study uses the engineering test unit for the printer, identical to the unit on ISS, to conduct a ground-based investigation of the impact of the distance between the extruder tip and the build tray on material outcomes. This standoff distance was not held constant for the phase I flight prints and is hypothesized to be a major source of the material variability observed in the phase I data set.

Prater, T. J.↗
NASA NTRSDate not supplied

Metrological and Spectral Characterization of the Aspera Flight Optics

Aspera is a NASA's Astrophysics Pioneers mission, led by the University of Arizona. The aim of this mission is to study the presence of hot gasses (T=10^5-10^6 K) in the circumgalactic medium (CGM) and how the flow of these gasses affects galactic formation. One key enabling technology in the Aspera optical system is the use of more efficient UV-reflective optical coatings particularly at around 103.2 nm where the O VI emission line is located . In order to meet radiometric effective area requirements, the Goddard Space Flight Center (GSFC) code 551 Optics Branch applied Al (aluminum) + eLiF (enhanced lithium fluoride) on these optics, where the Al+LiF is annealed at elevated temperature (~250˚C) after the deposition and thus providing an improved version of the Al+LiF used in FUSE . Furthermore, these optics are encapsulated with a thin film of atomic layer deposited MgF2 at the Jet Propulsion Laboratory for enhanced durability . The efficiency and durability of these coatings depends on the quality of the optical surface in terms of cleanliness and roughness. Roughness increases the scatter off the coating and reduces the specular reflectance, and surface contaminants can accommodate moisture and other contaminants, increase scattering, and are weak points in the coating that may affect adhesion and subsequently the longevity of these coatings. Extensive optical metrology is necessary to minimize and quantify the impact of surface roughness and contaminants on optical surfaces. In this proceeding we report the inspection procedure implemented for Aspera optics at GSFC, from initial receiving of the optics to post-coating. Inspection includes Atomic Force Microscopy (AFM), Scanning White Light Interferometry (SWILI), Dark Field Microscopy (DFM), Phase Shifting Interferometry (PSI), and Vacuum ultraviolet (VUV) spectroscopy. Combinations of these techniques are used to inspect flight optics at each of the following steps: i) as-received, pre-cleaning inspection, ii) pre-coating, post-cleaning inspection, and iii) post-coating inspection. The evolution of roughness and other surface inspections such as contaminants are compared between each step to quantify the effect each step has on the flight optics. The final far ultraviolet (FUV) spectral performance of witness samples coated with the flight optics are presented.

Far Ultraviolet (FUV)↗
DOE OSTI2024

Quantifying the cooperative evolution of microphase segregation and nanostructural order in annealed polyurethanes of MDI-BDO-PTHF

Here, we quantify the relationship between microphase segregation and local structure development in thermoplastic polyurethanes. Samples were prepared with varying ratios of 4,40 -methylene diphenyl diisocyanate (MDI) and 1,4-butanediol (BDO) to polytetrahydrofuran (PTHF) and annealed at temperatures T a between RT–140 °C for 20 h each. Distinct populations of smaller and larger ordered domains are distinguished by pair distribution func tion analysis. The intermediate-range order of nanoscale hard domains in the paracrystalline state (form I) is directly extracted and characterized. The results suggest that form I of the MDI-BDO:PTHF system presents a conformational and packing order similar to the form III structure, typically obtained from stretching/annealing, but with limited spatial coherence of 3–7 nm. Heating above T g of the hard segments is necessary to achieve a substantial structural response from the annealing treatment. Increasing T a promotes purification of the soft phase via microphase segregation, coalescence of the hard blocks, and growth of paracrystalline phase, while a minority fraction of longer-range ordered domains left over from production remains relatively constant. We observe a composition-dependent decrease in the average nearest-neighbor dis tance that can be correlated with the greater number of C C, C N, and C O bonds with increased hard segment content. A non-linear deviation in the trend is observed to correlate with sample densification. The mechanical and thermal behavior of the samples is intimately tied to the segregation state.

processing-structure-properties↗
DOE OSTI2019

Correlation between SACE (Subjective Angiographic Chemoembolization Endpoint) score and tumor response and its impact on survival after DEB-TACE in patients with hepatocellular carcinoma

Purpose: To asses angiographic and computed tomographic success criteria during and after transcatheter arterial drug-eluting bead chemoembolization (DEB-TACE) in patients with hepatocellular carcinoma (HCC) and its impact on progression-free survival (PFS) and overall survival (OS). Methods: In this retrospective single-center study, 50 patients with unresectable HCC having undergone DEB-TACE from January 2010 to July 2015 were assessed. The angiographic endpoint was classified by Subjective Angiographic Chemoembolization Endpoint (SACE) scale. Relative tumor density in arterial (D{sub Art}) and portal venous phase (D{sub PV}) computed tomography post- versus pre-DEB-TACE were calculated, respectively. Tumor response according to modified Response Criteria in Solid Tumors (mRECIST) was assessed. Univariate Kaplan–Meier and Cox regression analysis were carried out. Results: SACE scores I, II, III, and IV were found in 1 (2%), 20 (40%), 15 (30%), and 14 (28%) patients, respectively. Median OS and PFS were 14.2 and 5.5 months, respectively. Death rates at 6 months, 1 year and 2 years were 24%, 38%, and 52%, respectively. SACE score during DEB-TACE significantly correlated with local and overall mRECIST results (local: p < 0.001, r = 0.49, overall: p = 0.042, r = 0.29) and inversely correlated with D{sub PV} (p = 0.005, r = − 0.40). In univariate analysis, progressive disease (PD) according to mRECIST and increase of D{sub Art} and D{sub PV} were associated with significantly shorter PFS. Modified RECIST independently predicted OS (hazard ratio for complete remission vs. PD = 0.15, 95% confidence interval 0.03–0.68, p = 0.014). Conclusions: A direct impact of SACE on PFS or OS could not be shown. However, SACE significantly correlated with local and overall mRECIST tumor response that again significantly predicted OS. We therefore postulate an indirect impact of SACE on OS. Consequently, complete embolization should be attempted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Manganese: The overlooked contaminant in the world largest mine tailings dam collapse

Manganese (Mn) is an abundant element in terrestrial and coastal ecosystems and an essential micronutrient in the metabolic processes of plants and animals. Mn is generally not considered a potentially toxic element due to its low content in both soil and water. However, in coastal ecosystems, the Mn dynamic (commonly associated with the Fe cycle) is mostly controlled by redox processes. Here, we assessed the potential contamination of the Rio Doce estuary (SE Brazil) by Mn after the world’s largest mine tailings dam collapse, potentially resulting in chronic exposure to local wildlife and humans. Estuarine soils, water, and fish were collected and analyzed seven days after the arrival of the tailings in 2015 and again two years after the dam collapse in 2017. Using a suite of solid-phase analyses including X-ray absorption spectroscopy and sequential extractions, our results indicated that a large quantity of Mn II arrived in the estuary in 2015 bound to Fe oxyhydroxides. Over time, dissolved Mn and Fe were released from soils when Fe III oxyhydroxides underwent reductive dissolution. Due to seasonal redox oscillations, both Fe and Mn were then re-oxidized to Fe III , Mn III , and Mn IV and re-precipitated as poorly crystalline Fe oxyhydroxides and poorly crystalline Mn oxides. In 2017, redox conditions (Eh: -47 ± 83 mV; pH: 6.7 ± 0.5) favorable to both Fe and Mn reduction led to an increase (~880%) of dissolved Mn (average for 2015: 66 ± 130 μg L -1 ; 2017: 582 ± 626 μg L -1 ) in water and a decrease (~75%, 2015: 547 ± 498 mg kg -1 ; 2017: 135 ± 80 mg kg -1 ) in the total Mn content in soils. The crystalline Fe oxyhydroxides content significantly decreased while the fraction of poorly ordered Fe oxides increased in the soils limiting the role of Fe in Mn retention. The high concentration of dissolved Mn found within the estuary two years after the arrival of mine tailings indicates a possible chronic contamination scenario, which is supported by the high levels of Mn in two species of fish living in the estuary. Our work suggests a high risk to estuarine biota and human health due to the rapid Fe and Mn biogeochemical dynamic within the impacted estuary.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

U(VI) Reduction by Biogenic and Abiotic Hydroxycarbonate Green Rusts: Impacts on U(IV) Speciation and Stability Over Time

Green rusts (GRs) are redox active Fe II -Fe III minerals that form in the environment via various biotic and abiotic processes. Although both biogenic (BioGR) and abiotic (ChemGR) GRs have been shown to reduce U VI , the dynamics of the transformations and the speciation and stability of the resulting U IV phases are poorly understood. We used carbonate extraction and XAFS spectroscopy to investigate the products of U VI reduction by BioGR and ChemGR. The results show that both GRs can rapidly remove U VI from synthetic groundwater via reduction to U IV . The initial products in the ChemGR system are solids-associated U IV -carbonate complexes that gradually transform to nanocrystalline uraninite over time, leading to a decrease in the proportion of carbonate-extractable U from ~95% to ~10%. In contrast, solid-phase U IV atoms in the BioGR system remain relatively extractable, non-uraninite U IV species over the same reaction period. The presence of calcium and carbonate in groundwater significantly increase the extractability of U IV in the BioGR system. Furthermore, these data provide new insights into the transformations of U under anoxic conditions in groundwater that contains calcium and carbonate, and have major implications for predicting uranium stability within redox dynamic environments and designing approaches for the remediation of uranium-contaminated groundwater.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗