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NASA NTRS2017

Experimental Study into the Partitioning Behavior of Fluorine, Chlorine, Hydroxyl, and Sulfur (S2-) Between Apatite and a Synthetic Kreep Basalt Melt

The mineral apatite (Ca5 (PO4)3(F, Cl, OH)) is known for its ability to constrain the petrogenesis of the rock in which it is hosted and for its ubiquity throughout the Solar System, as it is found in lunar, martian, and terrestrial rocks alike (McCubbin et. al, 2015). The abundance of volatile elements, and for this particular study, the elevated abundance of sulfur (S2-) in high-Al basalt samples bearing apatite, could provide more insight for inquiries posed about the behavior of volatiles in lunar and martian magmatic systems (Boyce et. al, 2010). Oxygen fugacity will be an important parameter for these experiments, as the Moon, Mars, and Earth have different redox states (Herd, 2008). The objective of this experimental endeavor is to determine apatite-melt partition coefficients for the volatile elements (F-, Cl-, OH-, S2-) that make up the X-site (i.e., the typically monovalent anion site) in the mineral apatite in a lunar melt composition under lunar oxygen fugacity conditions approx.1-2 log units below the iron-wüstite buffer). All experiments will be conducted at NASA, Johnson Space Center in the High Pressure Experimental Petrology Laboratory. In order to conduct apatite-melt partition experiments with oxygen fugacity as an additional parameter, we will create a synthetic mix of the lunar KREEP basalt 15386, a sample retrieved during Apollo 15 that is believed to represent an indigenous volcanic melt derived from the lunar interior (Rhodes, J.M et. al, 2006). Other geochemically significant elements including C, Co, Ni, Mo, and rare earth elements will be included in the mix at trace abundances in order to assess their partitioning behavior without effecting the overall behavior of the system. The synthetic mix will then be loaded into a piston cylinder, an apparatus used to simulate high-pressure/high-temperature conditions of planetary interiors, and exposed to 0.5 GPa of pressure, the pressure observed in the upper mantle of the Moon, and heated to the melting temperature of the materials. To make sure crystals grow large enough for the necessary analyses, the sample will be kept at the crystallization temperature for 8 hours. This extended run time should also allow the sample to achieve a steady state which is necessary to accurately assess the partitioning of these elements between apatite and melt. The results from this experimental study will allow us to determine the fate of F-, Cl-, OH-, and S2- during the magmatic evolution of the Moon.

Turner, Amber↗
DOE OSTI2020

The context dependence of physics identity: Examining the role of performance/competence, recognition, interest, and sense of belonging for lower and upper female physics undergraduates

Abstract While there is a growing body of work that examines disciplinary identity development, unlike qualitative work in this area, quantitative research has not fully incorporated the importance of different contexts, nor has it uniquely focused on underrepresented groups (in this case, women in physics). This study examines how the constructs posited by prior work as important for physics identity, as well as an additional theorized construct, may interrelate and affect female students' physics identity differently depending on the context. Context in this study refers to two different experiential levels in college. The constructs examined include performance/competence, recognition, and interest, as well as sense of belonging. In particular, we used structural equation modeling to examine the effect that these constructs have on the physics identity of two groups of female physics undergraduates: first year students and senior year students. The results reveal that the relationship of the theorized constructs with physics identity vary between the two groups as well as compared to prior research with broad college student populations (not just physics majors). Unlike broad college student populations, for our sample of female physics undergraduates, interest did not have a direct effect on physics identity while sense of belonging was significant only for senior year students. These results exemplify the importance of examining context or different types of student experiences when studying disciplinary identity development rather than generalizing previous frameworks to all contexts.

Hazari, Zahra↗
NASA NTRS2017

3-D-Observation of Matrix of MIL 090657 Meteorite by Absorption-Phase Tomography

MIL 090657 meteorite (CR2.7) is one of the least altered primitive carbonaceous c hondrites [1]. This meteorite has amorphous silicates like GEMS (glass with embedded metal and sulfide), which are characteristically contained in cometary dust, in matrix [2,3] as with the Paris meteorite [4]. Three lithologies have been recognized; lithology-1 (L 1) dominated by submicron anhydrous silicates, lithology-2 (L2) by GEMS-like amorphous silicates and lithology-3 (L3) by phyllosilicates [2]. Organic materials are abundant in L 1 and L2 [2,3]. L 1 and L2 were further divided into sub-lithology respectively based on their textures and compositions [5]. These studies were performed by 2D SEM and TEM observations of sample surfaces and thin sections that are unable to reveal what constitute each lithology and how these lithologies are distributed and related to each other. This information will provide important insights into alteration and aggregation processes on asteroids and in the early solar nebula. In this study, MIL 090657 matrix was examined in 3D using two types of X-ray tomography; DET (dual-energy tomography) [6] and SIXM (scanning-imaging X-ray microscopy) [7]. Mineral phases can be discriminated based on absorption contrasts at two different X-ray energies in DET. In SIXM, materials composed of light elements such as water or organic materials can be identified based on phase and absorption contrasts. By combining these methods, we can discriminate not only organic materials from voids but also hydrous alteration products, such as hydrated silicates and carbonates, from anhydrous minerals [8]. In this study, we first observed cross sections of MIL 090657 matrix fragments C1 00 mm) in detail using FE-SEM/ EDS. Based on the results, three house-shaped samples (3 0 -50 mm) were extracted from L 1, L2 and their boundary (H1, H3 and H5, respectively) using FIB. 3D imaging of these samples were conducted at BL47XU of SPring-8, a synchrotron radiation facility, with -30-40 nm/ voxel and - 70-80 nm/ voxel at 7keV and 8keV in DET and -100 nm/ voxel at 8keV in SIXM. We found new lithologies that we named L4, L5 and L6 in H1 and H3 in addition to L 1 and L2. L4. L5 and L6 are mainly composed of probably phyllosilicates with different Fe contents. Sulfide and framboidal magnetite were recognized in L4. L5 includes magnetite and carbonate and L6 includes anhydrous silicates having cracks inside. L 1, L2, L4 and L5 are porous while few voids were observed in L6. L4 adjoins to L 1 with boundary, which is not very distinct. L2, L5 and L6 adjoin to each other, and the boundaries of L6 with L2 and L5 are clear. In H5, coarse mineral grains C5-1 0 mm) such as Fe-metal and enstatite are present in L 1 and L2. L 1-L2 boundary is not sharp in 3 D. In conclusion, we found a variety of lithologies by 3D observation for the first time, suggesting that t he MIL 0 90657 meteorite experienced complex alteration and aggregation histories. As L2 is dominated by amorphous silicates, which are extremely susceptible to aqueous alteration, t his is p resumed to be t he most primitive lithology. The contact between L2 and phyllosilicate-bearing lithologies (L5 and L6) with clear boundaries indicates that they were aggregated after aqueous alteration of L5 and L6. The indistinct boundary between L 1 and L2 is suggesting that these two lithologies might originally be the same aggregate composed of amorphous silicates and coarse mineral grains. L 1 might have experienced weak aqueous alteration followed by mild thermal alteration [2], while L2 did not undergo aqueous alteration.

Miyama, Sugimoto↗
DOE OSTI2022

Discovery top-down proteomics in symbiotic soybean root nodules

Proteomic methods have been widely used to study proteins in complex biological samples to understand biological molecular mechanisms. Most well-established methods (known as bottom-up proteomics, BUP) employ an enzymatic digestion step to cleave intact proteins into smaller peptides for liquid chromatography (LC) mass spectrometry (MS) detection. In contrast, top-down proteomics (TDP) directly characterizes intact proteins including all possible post-translational modifications (PTMs), thus offering unique insights into proteoform biology where combinations of individual PTMs may play important roles. We performed TDP on soybean root nodules infected by the symbiotic Bradyrhizobium japonicum in both the wildtype bacterium and a nifH- mutant, which lacks the ability to fix nitrogen in the soybean root nodule. TDP captured 1648 proteoforms derived from 313 bacterial genes and 178 soybean genes. Leghemoglobin, the most abundant protein in the sample, existed in many truncated proteoforms. Interestingly, these truncated proteoforms were considerably more abundant in the wildtype relative to the nifH- mutant, implicating protease activity as an important factor in nitrogen fixation. Proteoforms with various PTMs and combinations thereof were identified using an unrestricted open modification search. This included less common PTMs such as myristoylation, palmitoylation, cyanylation, and sulfation. In parallel, we collected high resolution MS imaging (MSI) data of intact proteins and biopolymers (<20 kDa due to current technical limitations) from sections of the soybean root nodules using matrix-assisted laser desorption/ionization (MALDI) coupled to high resolution Orbitrap. Several detected proteoforms exhibited unique spatial distributions inside the infection zone and cortex, suggesting functional compartmentalization in these regions. A subset of peaks from the MALDI-MSI were assigned to proteoforms detected in TDP LCMS data based on matching accurate masses. Many of the proteins detected in both LCMS and MALDI-MSI are currently uncharacterized in UniProt: the PTM and spatial information presented here will be valuable in understanding their biological functions. Taken together, our study demonstrates how untargeted TDP approach can provide unique insights into plant proteoform biology. On-going technology developments are expected to further improve TDP coverage for more comprehensive high-throughput analysis of proteoforms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Plant versus local soil inorganic ionic composition: The relationship to biomass smoke

Here, we examine the relationship between soil and plant inorganic chemical composition as a precursor to biomass smoke aerosol particle (PM 2.5 ) properties in desert landscapes of the Southwestern United States. Past work underscored the importance of plant species and in particular the dependence of smoke PM 2.5 water uptake on the water-soluble inorganics important in select plant species (e.g., halophytes) versus absent in other species (e.g., conifers). This study extends this work by looking at a range of soil types and salinity in examining native and invasive species in the Desert Southwest US region. Eighteen plant samples and surrounding soils were taken from four ecosystems in New Mexico, USA. Results here support the conclusion that plant species are the primary controller over the inorganic plant composition that is relevant to biomass smoke and controls its hygroscopicity. The role of soil type is secondary to plant inorganic composition but is found to be important on the ecosystem level in determining what plant species are viable in a given ecosystem. This ultimately affects the smoke properties, including PM 2.5 hygroscopicity (water uptake), produced in landscape fires. Knowledge of ecosystem features including plant species distribution and soil salinity may be combined as a first-order predictor of PM 2.5 hygroscopicity of the primary smoke emissions. This can be particularly useful when combined with knowledge of burn characteristics such as flame temperature, which also plays a key role in determining PM 2.5 water uptake response.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Characterization and Measurement of Spacecraft Airborne Particulate Matter

The International Space Station (ISS) gives a 6-member astronaut crew the ability to live and work in low Earth orbit. It is a unique indoor environment, which has served as both home and workplace to over 230 people since the year 2000. In this low gravity environment, smoke does not rise and cookie crumbs do not settle the way they do on Earth, causing airborne particulate matter, or aerosols, to behave differently and pose unique hazards for crew members. In its existence, virtually the same volume of ISS air has been continuously conditioned and ‘revitalized,’ including the removal of particles by filtration. While gaseous constituents of ISS air are monitored meticulously, sparse data exists on the indoor aerosols. The quantity and types of ISS airborne debris have been investigated in NASA’s Aerosol Sampling Experiment. Both active and passive samplers successfully collected airborne particulate matter in U.S. segments of the ISS, which were returned to Earth for characterization by microscopy and other techniques. The resulting data has informed the design of candidate particle instruments for spacecraft. In 2020, a reference-quality aerosol instrument will be flown to ISS, and will provide real-time data of particle concentrations in various modules. Smaller, more compact instruments will be necessary in future space missions, for example, in smaller vehicles, in habitats on lunar and planetary surfaces with ubiquitous dust, and also for use as wearable technology throughout missions. Miniaturized aerosol sensors, though lower fidelity than reference-quality instruments, can monitor the environment well when calibrated appropriately. Indoor air quality in spacecraft is fundamentally important to human health and comfort, and several particulate monitoring technologies will be at sufficient technology readiness levels for operational use within the next two years. Results of the Aerosol Sampling Experiment will be presented, along with the status of NASA’s aerosol instrument technology demonstrations on ISS.

Meyer, Marit E.↗
NASA NTRS1995

Star formation activity in spiral galaxy disks and the properties of radio halos: Observational evidence for a direct dependence

In this article we address observationally the questions: how does star formation (SF) in the disks of galaxies lead to the creation of radio halos, and what minimum energy input into the interstellar medium (ISM) is needed to facilitate this? For the investigation we use a sample of five edge-on galaxies exhibiting radio continuum emmission in their halos and enhanced SF spread over large parts of their disks. In a detailed study of the two galaxies in our sample for which we have the best data, NGC 891 and NGC 4631, we show that the radio halos cut off abruptly at galactocentric radii smaller than those of the underlying thin radio disks. Our most important result is that the halo cutoffs are spatially coincident with the radii where the SF activity in the underlying disks drops sharply. The difference in radius of the emission distributions tracing ongoing SF in the disks (IRAS 50 micrometers, H alpha) versus that of the nonthermal radio continuum thin disks (tracing the distribution of cosmic-ray (CR) electrons) is typically a few kpc. This difference in extent is caused by CR diffusion. We have measured the CR diffusion coefficients in the thin disks of both NGC 891 and NGC 4631. For radial diffusion of CR electrons within the galactic disks the values are D(sub r) = 1.1-2.5 x 10 (exp 29) sq cm/s (NGC 4631) and D(sub r) = 1.2 x 10(exp 29) sq cm/s (NGC 891). For motions in the z-direction in areas within the thin disks where no outflows occur, we derive a firm upper limit of D(sub z) less than or equal to 0.2 x 10(exp 28) sq cm/s for NGC 891. The value for NGC 4631 is D(sub z = 1.4 x 10 (exp 28) sq cm/s. The other three galaxies in our sample, NGC 3044, NGC 4666, and NGC 5775 show (at the sensitivity of our data) less extended, more filamentary radio halos. Isolates spurs or filaments of nonthermal radio continuum emission in their halos are traced only above the most actively star-forming regions in the disks. This, in conjuction with the results obtained for NGC 891 and NGC 4631, suggests a direct connection between the shapes and radial extents of radio halos of normal galaxies and the level and the spatial distribution of the current SF in their disks. The existence of filamentary structures implies that expansion and convection of CR-heated plasma plays an important role even at low z-distances above the plane. Based on radio data we derive the disk-averaged mean energy input rates into the ISM due to supernova explosions per unit surface area in nine galaxies, including the ones in our sample. We find a clear trend in the sense that the galaxies with the highest mean energy input rates in the underlying disks have the most extended and pervasisve radio halos. Below a certain threshohld, outflows are inhibited. As a lower limit for this threshhold we derive an energy input rate of approximately 10 (exp -4) erg/s sq cm. The fact that radio halo emission is found only above the most luminous giant H 2 regions in late-type 'normal' galaxies (of type Sbc or later) indicates that only these are capable of initiating disk-halo interactions by locally exceeding the threshold. The distribution of the local outflows determines the overall shapes of the CR halos and leads to the observed filamentary structures.

Dahlem, Michael↗
DOE OSTI2022

New Apparatus for Neutron Capture Measurements on Extra Small Radioactive Samples: The DICER Instrument at LANSCE

We report the neutron capture cross section, the probability per unit area a neutron is absorbed by a nucleus followed by the emission of gamma ray(s), is an important quantity in several fields such as astrophysics, nuclear criticality safety, radiochemical diagnostics, nuclear medicine, nuclear forensics and nuclear security. Accurate knowledge of how neutrons interact with matter is a crucial component to understand physical processes in depth. A great example is the understanding of how our universe was created, a quest that requires accurate modeling in which neutron capture cross sections are a key ingredient

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1998

Buoyancy and Pressure Effects on Bulk Metal-Oxygen Reactions

The combustion behavior of metal-oxygen reactions if a weakly buoyant environment is studied to understand the rate-controlling mechanisms in the homogeneous and heterogeneous combustion of bulk metals. Cylindrical titanium and magnesium specimens are ignited in pure-oxygen at pressures ranging from 0.1 to 4.0 atm. Reduced gravity is obtained from an aircraft flying parabolic trajectories. A weakly buoyant environment is generated at low pressures under normal gravity and also at 1 atm under reduced gravity (0.01g). The similarity between these two experimental conditions comes from the p(exp 2)g buoyancy scale extracted from the Grashof number. Lower propagation rates of the molten interface on titanium samples are found at progressively lower pressures at 1 g. These rates are compared to theoretical results from heat conduction analyses with a diffusion/convection controlled reaction. The close agreement found between experimental and theoretical values indicate the importance values indicate the importance of natural convection enhanced oxygen transport on combustion rates. For magnesium, progressively longer burning times are experienced at lower pressures and 1 g. Under reduced gravity conditions at 1 atm, a burning time twice as long as in 1 g is exhibited. However, in this case, the validity of the p(exp 2)g buoyancy scale remains untested due to the inability to obtain steady gas-phase burning of the magnesium sample at 0.1 atm. Nevertheless, longer burning times and larger flame standoff distance at low pressures and at low gravity points to a diffusion/convection controlled reaction.

Abbud-Madrid, A.↗
NASA NTRS2019

A High Binary Fraction for the Most Massive Close-in Giant Planets and Brown Dwarf Desert Members

Stellar multiplicity is believed to influence planetary formation and evolution, although the precise nature and extent of this role remain ambiguous. We present a study aimed at testing the role of stellar multiplicity in the formation and/or evolution of the most massive, close-in planetary and substellar companions. Using past and new direct imaging observations, as well as the Gaia DR2 catalogue, we searched for wide binary companions to 38 stars hosting massive giant planets or brown dwarfs (M > 7 MJup) on orbits shorter than ∼1 au. We report the discovery of a new component in the WASP-14 system, and present an independent confirmation of a comoving companion to WASP-18. From a robust Bayesian statistical analysis, we derived a binary fraction of per cent between 20 and 10 000 au for our sample, twice as high as for field stars with a 3σ significance. This binary frequency was found to be larger than for lower-mass planets on similar orbits, and we observed a marginally higher binary rate for inner companions with periods shorter than 10 d. These results demonstrate that stellar companions greatly influence the formation and/or evolution of these systems, suggesting that the role played by binary companions becomes more important for higher-mass planets, and that this trend may be enhanced for systems with tighter orbits. Our analysis also revealed a peak in binary separation at 250 au, highlighting a shortfall of close binaries among our sample. This indicates that the mechanisms affecting planet and brown dwarf formation or evolution in binaries must operate from wide separations, although we found that the Kozai–Lidov mechanism is unlikely to be the dominant underlying process. We conclude that binarity plays a crucial role in the existence of very massive short-period giant planets and brown dwarf desert inhabitants, which are almost exclusively observed in multiple systems.

C Fontanive↗
NASA NTRS1987

Oxygen interaction with space-power materials

Data from the space shuttle flights have established that many materials experience relatively rapid degradation when exposed to the low Earth orbit ambient atmosphere, which is predominately atomic oxygen. While much was learned from samples flown on the shuttle, laboratory simulations of the shuttle environment are necessary for a detailed understanding of the various interactions which contribute to the observed degradations. These laboratory experiments are particularly important for predicting the deterioration to be expected for materials aboard orbiting power systems, which will be exposed for long periods of time and could have components operating at very high temperatures. By using a mass spectrometer to synchronously detect molecules emitted from the surface as a result of amplitude modulated oxygen ion bombardment, quantum yields were obtained as a function of ion energy. A technique was developed to obtain preliminary yield data by slowly scanning the mass setting of the mass spectrometer; measurements were extended down to zero modulation frequency; yield data was obtained for the insulating materials (Nomex, Kevlar, and Teflon) used in the construction of electrodynamic tethers; a heated sample holder was constructed to investigate the effect of sample temperature on quantum yields; and the instrumentation was developed to observe the mass spectrometer signal as a function of time during and following bombardment of the sample by a brief (approximately 1 millisecond) pulse of ions.

Eck, T. G.↗
DOE OSTI2023

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Designing realistic quantum mechanical (QM) models of enzymes is dependent on reliably discerning and modeling residues, solvents, and cofactors important in crafting the active site microenvironment. Interatomic van der Waals contacts have previously demonstrated usefulness toward designing QM-models, but their measured values (and subsequent residue importance rankings) are expected to be influenceable by subtle changes in protein structure. Using chorismate mutase as a case study, this work examines the differences in ligand-residue interatomic contacts between an x-ray crystal structure and structures from a molecular dynamics simulation. Select structures are further analyzed using symmetry adapted perturbation theory to compute ab initio ligand-residue interaction energies. The findings of this study show that ligand-residue interatomic contacts measured for an x-ray crystal structure are not predictive of active site contacts from a sampling of molecular dynamics frames. In addition, the variability in interatomic contacts among structures is not correlated with variability in interaction energies. However, the results spotlight using interaction energies to characterize and rank residue importance in future computational enzymology workflows.

Chemistry↗
NASA NTRS2012

Primary Volatile Abundances in Comets from Infrared Spectroscopy: Implications for Reactions on Grain Surfaces in the Interstellar/Nebular Environment

Comets retain relatively primitive icy material remaining from the epoch of Solar System formation, however the extent to which they are modified from their initial state remains a key question in cometary science. High-resolution lR spectroscopy has emerged as a powerful tool for measuring vibrational emissions from primary volatiles (i.e., those contained in the nuclei of comets). With modern instrumentation, most notably NIRSPEC at the Keck II 10-m telescope, we can quantify species of astrobiological importance (e.g., H20, C2H2, CH4, C2H6, CO, H2CO, CH30H, HCN, NH3). In space environments, compounds of keen interest to astrobiology could originate from HCN and NH3 (leading to amino acids), H2CO (leading to sugars), or C2H6 and CH4 (suggested precursors of ethyl- and methylamine). Measuring the abundances of these precursor molecules (and their variability among comets) is a feasible task that contributes to understanding their delivery to Earth's early biosphere and to the synthesis of more complex pre biotic compounds. Over 20 comets have now been measured with IR spectroscopy, and this sample reveals significant diversity in primary volatile compositions. From this, a taxonomic classification scheme is emerging, presumably reflecting the diverse conditions experienced by pre-cometary grains in interstellar and subsequent nebular environs. The importance of H-atom addition to C2H2 on the surfaces of interstellar grains to produce C2H6 was validated by the discovery of abundant ethane in comet C/1996 B2 (Hyakutake) with C2H6/CH4 well above that achievable by gas-phase chemistry , and then in irradiation experiments on laboratory ices at 10 - 50 K. The large abundance ratios C2H6/CH4 observed universally in comets establish H-atom addition as an important and likely ubiquitous process, and comparing C2H6/C2H2 among comets can provide information on its efficiency. The IR is uniquely capable since symmetric hydrocarbons (e.g., C2H2, CH4, C2H6) have no electric dipole moment and thus no allowed pure rotational transitions. CO should also be hydrogenated on grain surfaces. Irradiation experiments on interstellar ice analogs show this to require very low temperatures, the resulting yields of H2CO and CH30H being highly dependent on temperature in the range approx 10 - 25 K. The relative abundances of these chemically-related molecules in comets provide one measure of the efficiency of H-atom addition to CO Oxidation of CO is also important on grain mantles, as evidenced by the widespread presence of C02 ice towards interstellar sources observed with ISO and in a survey of 17 comets observed with AKARI. H-atom addition to C2H2 produces the vinyl radical, and through subsequent oxidation1reduction reactions can lead to vinyl alcohol, acetaldehyde, and ethanol This may have implications for interpreting observed abundance ratios CO/C2H2. We will discuss possible implications regarding formation conditions in the context of measured primary volatile compositions, emphasizing recently observed comets and published results. These are continually providing new insights regarding our taxonomic scheme and also delivery of pre-biological material to the young Earth.

DiSanti, M. A.↗
DOE OSTI2026

Role of washing solvents in defining the magnetic performance of Sm 2 Fe 17 N 3 obtained by reduction diffusion

Calciothermic reduction-diffusion (RD) is one of the leading synthesis methods for Sm 2 Fe 17 N 3 (SmFeN), but sintering of such RD-derived powders is hampered by oxidation and CaO byproducts. Here, we systematically evaluate how post-synthesis washing solvents govern powder chemistry and magnetic performance. RD-synthesized SmFeN powder was washed with several aqueous and non-aqueous solvents using identical washing protocols. This was followed by an assessment of both the as-washed powder as well as after annealing at 425 °C. Phase content was quantified by synchrotron PXRD and Rietveld refinement and SEM/EDS. The oxygen content of the powders was determined via inert gas fusion and the magnetization by DC magnetometry. While all aqueous-based solutions were able to remove CaO, the non-aqueous solutions were only effective with extended washing times. Prior to annealing, the crystalline phases and magnetic properties of the as-washed powders were largely the same regardless of washing solvent. However, differences emerge after annealing, where water-based washing markedly lowers the coercivity (H c ~3.8-4.3 kOe). In contrast, non-aqueous NH 4 Cl-methanol washing protocols were more effective in preserving coercivity (H c ~4.9-5.9 kOe). We attribute this to lower oxygen content in the non-aqueous samples (~9,400 ppm v ~6,400 ppm, respectively) which in turn reduced the formation of α-Fe during annealing. These results highlight the importance of solvent choice in washing RD-synthesized SmFeN and demonstrate that non-aqueous protocols, which better limit oxidation, outperform aqueous solvents despite the need for longer washing times.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fabrication and thermophysical properties of UO 2 -UB 2 and UO 2 -UB 4 composites sintered via spark plasma sintering

Uranium dioxide (UO 2 ) composites with uranium diboride (UB 2 ) and uranium tetraboride (UB 4 ) have been proposed as advanced fuel candidates due to their high thermal conductivity, high melting point, high fissile density and their ability to incorporate a built-in burnable poison by tailoring the targeted 10 B/ 11 B ratio. As such, it is important to assess the fabrication, and thermal and micromechanical properties of such composites. In this work, UO 2 -UB 2 and UO 2 -UB 4 samples with boride phase fractions of 5, 15 and 30 wt% were fabricated to high densities (above 95 % theoretical density) via spark plasma sintering (SPS). This enabled sintering at relatively low temperatures and short timescales. SPS also aided in maintaining the target phase fractions of the samples as reactions between the constituent phases were suppressed due to the short timescales and reducing environment during sintering. Here, thermal diffusivity measurements from 299 to 1273 K were conducted through laser flash analysis (LFA). The diffusivity increased as a function of boride weight fraction, and UB 2 additions increased the thermal diffusivity of the composites more than UB 4 additions. Assessment of the LFA results indicated in-situ reactions between the UO 2 and boride phases that suppress the thermal diffusivity occur above 800 K for all samples. Oxidation of the boride phase was proposed as the underlying reaction. This was supported by thermodynamic assessments from the literature, as well as microstructural, crystallographic, and nanoindentation characterization performed on these samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Exploring viral particle, soil, and extraction buffer physicochemical characteristics and their impacts on extractable viral communities

Viruses are expected to be pivotal members of soil ecosystems, and recent advances in viral size fraction metagenomic (viromic) approaches have improved our ability to interrogate soil viral ecology. However, viromics relies on extraction buffers to effectively desorb viral particles from the soil matrix for downstream analysis, and viral extraction efficiency could be affected by the interplay between viral particles, soils, and extraction buffer chemistry. Here, we investigated whether extraction buffer chemistry affected extractable viral community composition measured by viromics from different soil types, for both biological (samples collected 1 m apart) and technical (subsamples from the same soil homogenate) replicates. We investigated pH manipulation of protein-supplemented phosphate-buffered saline buffer (PPBS, pHs 4.5, 5.5, 6.5, and 7.5) on forest, grassland and wetland soils that exhibited different soil edaphic properties, and we tested different buffer chemistries (PPBS, Carbonated Buffer, Glycine, and Saline Magnesium) on just the wetland soil. Spatial distance (i.e., biological replicate) was the primary driver of extractable viral community composition across all buffers and soils tested. Differences in viral community composition according to extraction buffer properties were only observed in the grassland technical replicates at PPBS buffer pH 4.5, and in both the wetland technical and biological replicates treated with different buffer chemistries, but the effects of buffer chemistry were secondary to spatial distance in the biological replicates. The lack of buffering capacity in the grassland soil technical replicates likely increased sorption of viral particles at pH 4.5, but neither protein composition nor isoelectric point explained this phenomenon. In conclusion, given that most soil viral ecological studies to date include sample collection over distances much farther apart than the 1-m distances considered here, results suggest that extraction buffer chemistry is likely of much lower importance than ecological considerations, such as spatial distance, in the design of future soil viral ecological investigations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Machine Learning-Guided Optimization of SABRE Hyperpolarization for α-Ketoglutarate in Acetone–Water

Signal amplification by reversible exchange (SABRE) is a hyperpolarization method that polarizes target nuclei of metabolites quickly and efficiently. Recent SABRE advances, including Ace-SABRE, yield biocompatible, aqueous solutions of hyperpolarized markers for metabolic monitoring. Building on recent advancements, expanding the substrate scope of Ace-SABRE is desirable. However, SABRE polarization is sensitive to many different parameters; therefore, traditional optimization approaches are experimentally time-consuming. In this proof-of-concept application of machine learning (ML), Bayesian optimization (BO) is used for four important input parameters to model the complex SABRE dynamics while saving experimental time. The presented ML model also provides chemical insights that enable predictions of sample compositions for increased polarization levels. In this paper, we transition from an original average free polarization of p = ∼0.90% to a maximum observed free polarization of p = ∼6.6% for 1- 13 C alpha-ketoglutarate (AKG) with 13 C at natural abundance, utilizing both direct outputs as well as chemical insights revealed by the ML model.

Catalysts↗
DOE OSTI2023

Access and Capture of Layered Double Perovskite Polytypic Phase through High-Pressure Engineering

Engineering halide perovskites through external pressure is as an effective means to tune the crystal structure, thus optoelectronic properties of the material. In this work, we studied the structural and optical property evolutions of Cs 4 M II Bi 2 Cl 12 (M II : Cd, Cd 0.8 Mn 0.2 , Mn) layered double perovskite (LDP) crystalline powders under high pressure. A novel polytypic phase transition was observed featuring lateral interlayer sliding of the Bi–M II –Bi trilayer units, resulting in a new LDP-12R phase. Importantly, this high-pressure induced LDP-12R crystal phase can be preserved after complete decompression and captured at ambient conditions. Moreover, the LDP samples showed a pressure-dependent photoluminescence property. Finally, our findings exemplified a new perovskite polytype that can be accessed and captured through high-pressure processing, advocating the uniqueness of LDP materials with soft and transformable crystal lattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗