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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Sputter coating of Nb₃Sn into SRF cavity using stoichiometric target

Nb₃Sn has emerged as a leading alternative material due to its higher superconducting critical temperature (Tc) and superheating field (Hsh), promising a viable solution to the intrinsic performance limit currently faced by Nb superconducting radiofrequency (SRF) cavities. We sputter-coated Nb₃Sn inside Nb SRF cavity using a stoichiometric Nb₃Sn tube target in a DC cylindrical magnetron sputter coater. The target was fabricated by growing an estimated >20 μm thick Nb₃Sn layer on a Nb tube via Sn vapor diffusion using Jefferson Lab’s coating system. Approximately 150 nm thick Nb-Sn films were sputter-deposited onto flat Nb samples at positions representing the beam tubes and equator of a 2.6 GHz Nb cavity. Post-deposition annealing at 950 °C for 3 h resulted in the formation of Nb₃Sn. Microstructural analysis of the annealed films was carried out to investigate the morphology and structure of the Nb₃Sn films. Later, a 2.6 GHz Nb SRF cavity was coated with a ~1.2 μm thick sputtered Nb-Sn film using a stoichiometric Nb₃Sn target, followed by annealing. Cryogenic RF testing of the annealed cavity demonstrated a Tc of 17.8 K, indicating the formation of Nb₃Sn. After a light Sn recoating treatment, the cavity achieved a quality factor (Q0) of 6.7E+08 at lower field at 2.0 K.

Accelerator Physics↗
DOE OSTI2024

DISSIDE: Dynamic In Silico Sample Identification for Discrete Evaluation

DISSIDE uses novel unsupervised learning to select samples that best represent the strongest a priori discrete pattern in a given data set. It further removes major outliers and "noisy" samples that do not fit discrete patterns well or represent outliers in groups below a defined n value. It then estimates the fit and strength of the a priori discrete pattern using both unconstrained and constrained methods for raw and cleaned data

LeBrun, Erick↗
DOE OSTI2022

Development of a vadose zone advanced monitoring system: Tools to assess groundwater vulnerability

Performing repeat pore-fluid sampling over long time-scales can provide valuable information on unsaturated zone contaminants and their potential flux to ground water. This information can be used to manage groundwater remedies and identify contaminants that need to be sequestered in the vadose zone to minimize flux to ground water. Pore-water samples are commonly used to obtain contaminant concentrations within the vadose zone, but existing methods are limited as they only provide a single sample at one location and time. The vadose zone advanced monitoring system (VZAMS) has been designed to integrate multiple technologies into a single down-borehole system that allows for sampling of pore fluids (liquid and gas) to provide information about contamination and hydraulic conditions at multiple depths (~0.3-m intervals) within a cased borehole. Testing has been completed at the laboratory scale to verify the sampling elements of VZAMS, including geochemical testing for representative contaminants known to exist at the Hanford Site, located in southeastern Washington State. Physical tests focused on the ability of the sampler to draw fluid under unsaturated conditions. Initial geochemical testing showed that the stainless steel material used with the porous cuff may affect the sampled concentrations of redox-sensitive contaminants under very dry conditions. Additional laboratory testing demonstrated that the VZAMS components are able to collect representative samples for substances of interest under expected field conditions. In this paper, the design and functionality of a novel instrument are demonstrated in support of subsequent testing in the field.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Soil gas probes for monitoring trace gas messengers of microbial activity

Abstract Soil microbes vigorously produce and consume gases that reflect active soil biogeochemical processes. Soil gas measurements are therefore a powerful tool to monitor microbial activity. Yet, the majority of soil gases lack non-disruptive subsurface measurement methods at spatiotemporal scales relevant to microbial processes and soil structure. To address this need, we developed a soil gas sampling system that uses novel diffusive soil probes and sample transfer approaches for high-resolution sampling from discrete subsurface regions. Probe sampling requires transferring soil gas samples to above-ground gas analyzers where concentrations and isotopologues are measured. Obtaining representative soil gas samples has historically required balancing disruption to soil gas composition with measurement frequency and analyzer volume demand. These considerations have limited attempts to quantify trace gas spatial concentration gradients and heterogeneity at scales relevant to the soil microbiome. Here, we describe our new flexible diffusive probe sampling system integrated with a modified, reduced volume trace gas analyzer and demonstrate its application for subsurface monitoring of biogeochemical cycling of nitrous oxide (N 2 O) and its site-specific isotopologues, methane, carbon dioxide, and nitric oxide in controlled soil columns. The sampling system observed reproducible responses of soil gas concentrations to manipulations of soil nutrients and redox state, providing a new window into the microbial response to these key environmental forcings. Using site-specific N 2 O isotopologues as indicators of microbial processes, we constrain the dynamics of in situ microbial activity. Unlocking trace gas messengers of microbial activity will complement -omics approaches, challenge subsurface models, and improve understanding of soil heterogeneity to disentangle interactive processes in the subsurface biome.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2023

Unveiling the chemical fingerprint of phosphorus-rich stars: I. In the infrared region of APOGEE-2

The origin of phosphorus, one of the essential elements for life on Earth, is currently unknown. Prevalent models of Galactic chemical evolution (GCE) systematically underestimate the amount of P compared to observations, especially at low metallicities. The recently discovered P-rich ([P/Fe] ≳ 1.2 dex) and metal-poor ([Fe/H] ≃ –1.0 dex) giants further challenge the GCE models, calling current theories on stellar nucleosynthesis into question. Since the observed low-mass giants are not expected to produce their high P contents themselves, our primary goal is to find clues on their progenitor or polluter. By increasing the number of known P-rich stars, we aim to narrow down a statistically reliable chemical abundance pattern that defines these peculiar stars. In this way, we place more robust constraints on the nucleosynthetic mechanism that causes the unusually high P abundances. In the long term, identifying the progenitor of the P-rich stars may contribute to the search for the source of P in our Galaxy. We performed a detailed chemical abundance analysis based on the high-resolution near-infrared (H band) spectra from the latest data release (DR17) of the APOGEE-2 survey. Employing the BACCHUS code, we measured the abundances of 13 elements in the inspected sample, which is mainly composed of a recent collection of Si-enhanced giants. We also analyzed the orbital motions and compared the abundance results to possible nucleosynthetic formation scenarios, and also to detailed GCE models. These models were produced with the OMEGA+ chemical evolution code, using four different massive star yield sets to investigate different scenarios for massive star evolution. We enlarged the sample of confirmed P-rich stars from 16 to a group of 78 giants, which represents the largest sample of P-rich stars to date. The sample includes the first detection of a P-rich star in a Galactic globular cluster. Significant enhancements in O, Al, Si, and Ce, as well as systematic correlations among the studied elements, unveil the unique chemical fingerprint of the P-rich stars. In contrast, the high [Mg/Fe] and [(C+N)/Fe] found in some of the P-rich stars with respect to P-normal stars is not confirmed over the full sample because of the current uncertainties. Strikingly, the strong overabundance in the α-element Si is accompanied by normal Ca and S abundances. This is at odds with current stellar nucleosynthesis models of massive stars. Our analysis of the orbital motion showed that the P-rich stars do not belong to a locally specific population in the Galaxy. In addition, we confirm that the majority of the sample stars are not part of binary systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Quashing a suspected selection bias in galaxy samples having dynamically measured supermassive black holes

Local early-type galaxies (ETGs) with directly measured black hole masses, M bh , have been reported to represent a biased sample relative to the ETG population at large. Such galaxies with Spitzer Space Telescope imaging have been purported to possess velocity dispersions, σ, at least ∼0.1 dex larger for a given galaxy stellar mass, M * , gal , than is typically observed among thousands of ETGs imaged by the Sloan Digital Sky Survey (SDSS). This apparent offset led Shankar et al. to reduce the normalisation of the observed M bh ∝ σ 5 relation by at least ∼0.5 dex to give their ‘intrinsic relations’, including σ-based modifications to the observed M bh –M * , gal relation. These modifications were based on the untested assumption that the stellar masses had been derived consistently between the two samples. Here, we provide the necessary check using galaxies common to the Spitzer Survey of Stellar Structure in Galaxies (S 4 G) and the SDSS. We find that the stellar masses of galaxies with and without directly measured black hole masses had appeared offset from each other due to the use of inconsistent stellar mass-to-light ratios, Υ * , for the optical and infrared data. We briefly discuss the ‘intrinsic relations’ and why some of these will at times appear to have had partial success when applied to data based on similarly inconsistent values ofΥ * . Finally, we reiterate the importance of the υ (lower-case Υ) term, which we previously introduced into the M bh –M * relations to help avoid Υ * -related mismatches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Elemental profiling and genomewide association studies reveal genomic variants modulating ionomic composition in Populus trichocarpa leaves

Samples were collected from a population of 1,089 black cottonwood genotypes (P. trichocarpa) assembled from native stands to encompass the central portion of the natural range of the species, stretching from 38.8° to 54.3° N Q13 latitude from California, USA, to British Columbia, Canada. Establishment of the common garden, growth conditions, and site maintenance have been described by Muchero et al (2015). In this study, leaf samples for ionomic profiling were collected from 4-year-old trees, during the growing season, in July 2012, from a field located in Clatskanie, Oregon, USA (46°6′11″N 123°12′13″W). The field site was located in a protected alluvial floodplain containing a uniform Wauna-Locoda silt loam soil area characterized by an acidic pH, in Columbia County, Oregon. A subset of 584 out of the 1,089 P. trichocarpa genotypes were represented in this sampling. These genotypes were randomly selected to represent the geographical distribution of the population. A single fully mature (LPI 7-9) leaf on the south side of the tree exposed to full sunlight conditions was removed from the tree within a 6-hour window centering on solar noon and immediately frozen under dry ice before processing. Leaf samples of 584 P. trichocarpa genotypes were finely ground to 40 mm particle size using a mortar and pestle, and ionomic composition was analyzed using ICP-MS. In total, 20 elements were profiled, including aluminum (Al27), arsenic (As75), boron (B11), cadmium (Cd111), calcium (Ca43), cobalt (Co), copper (Cu), iron (Fe57), magnesium (Mg25), manganese (Mn55), molybdenum (Mo), nickel (Ni60), phosphorus (P31), potassium (K39), rubidium (Rb85), selenium (Se82), sodium (Na23), strontium (Sr88), sulfur (S34), and zinc (Zn66), following a protocol established by Ziegler et al. (2013). For each sample, 75mg of powder was digested overnight in 2.5 mL HNO3 containing 20 parts per billion (ppb) indium as an internal standard, following the protocol described in Ziegler et al. (2013). Following a dilution, concentration of the 20 elements was measured using an Elan 6000 DRC-e mass spectrometer (Perkin-Elmer SCIEX) connected to a PFA microflow nebulizer (Elemental Scientific) and Apex HF desolvator (Elemental Scientific). One measurement per sample per genotype was done. For subsequent analyses, the quantifications were converted to total element concentration.

CBI ionomics, GWAS, plasma-mass spectrometry, neut↗
DOE OSTI2020

Self timed data sampler

A sampling circuit automatically resamples the data from another timing domain until the sampled data is represented correctly in the new domain by assuring that no metastable states exist. If a metastable state exists, a sampling signal recirculates through the sampling circuit until the metastable state no longer exists. A comparison of input data to sampled data is used to determine the existence of a metastable state.

42 ENGINEERING↗
DOE OSTI2024

Surface science insight note: A linear algebraic approach to elucidate native films on Fe 3 O 4 surface

Standard materials are often used to obtain spectra that can be compared to those from unknown samples. Spectra measured from these known substances are also used as a means of computing sensitivity factors to allow quantification by X-ray photoelectron spectroscopy (XPS) of less well-defined materials. Spectra from known materials also provide line shapes suitable for inclusion in spectral models which, when fitted to spectra, permit the chemical state for a sample to be assessed. Both types of information depend on isolating photoemission signals from the inelastically scattered signal. In this Insight note, technical issues associated with the use of XPS of as received Fe 3 O 4 powder sample surface are discussed. The Insight note is designed to show how linear algebraic techniques applied to data collected from a sample marketed as pure Fe 3 O 4 powder are used to verify that XPS has been performed on chemistry representative of the sample. The methods described in this Insight note can further be utilized in elucidating complex XPS data obtained from thin films formed or evolved during cyclic/non-steady use of complex (electro)catalyst surfaces, especially in the presence of contaminants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Molten Salt Sampling Techniques and Analytical Approaches

Recent global interest in pyroprocessing and molten salt reactors has brought salt sampling methods and techniques back to the forefront of nuclear safeguards concerns. Issues with uranium supplies have also encouraged various countries to pursue advanced nuclear fuel cycles. Tracking nuclear material in molten salt has proven to be a challenge and updating molten salt sampling will greatly help in this endeavor. Molten salt is problematic to sample due to salt stratification, lack of homogeneity, solids, and difficulty with hot cell adaptations. Various salt sampling techniques have been used since before the 1960s including surface, spoon/spatula, and bar solidification. Since then, new types of sampling techniques have been developed to improve sampling results. These include rod/dip, pipet, suction, filtered sampling along with devices such as the Valve Core Sampler and the Multi-Level Sampler. These different approaches are being analyzed and improved upon along with developing requirements for an improved salt sampling device. Work continues to develop salt samplers that are more robust, easier to segment, collect at a specific depth, can work with filters, and can collect fines. Sampling parameters are also being narrowed in terms of stirring, settling time, filtration, depth, etc. In the future, we hope to address deficiencies for process control and nuclear material accountancy control by determining the best way to collect samples that minimizes contaminants and is representative. A compilation of salt sampling approaches, analyses techniques, and an evaluation of findings will be presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The Concentration–Mass relation of massive, dynamically relaxed galaxy clusters: agreement between observations and ΛCDM simulations

ABSTRACT The relationship linking a galaxy cluster’s total mass with the concentration of its mass profile and its redshift is a fundamental prediction of the Cold Dark Matter (CDM) paradigm of cosmic structure formation. However, confronting those predictions with observations is complicated by the fact that simulated clusters are not representative of observed samples where detailed mass profile constraints are possible. In this work, we calculate the symmetry-peakiness-alignment (SPA) morphology metrics for maps of X-ray emissivity from the three hundred project hydrodynamical simulations of galaxy clusters at four redshifts, and thereby select a sample of morphologically relaxed, simulated clusters, using observational criteria. These clusters have on average earlier formation times than the full sample, confirming that they are both morphologically and dynamically more relaxed than typical. We constrain the concentration–mass–redshift relation of both the relaxed and complete sample of simulated clusters, assuming power-law dependences on mass (κm) and 1 + z (κζ), finding κm = −0.12 ± 0.07 and κζ = −0.27 ± 0.19 for the relaxed subsample. From an equivalently selected sample of massive, relaxed clusters observed with Chandra, we find κm = −0.12 ± 0.08 and κζ = −0.48 ± 0.19, in good agreement with the simulation predictions. The simulated and observed samples also agree well on the average concentration at a pivot mass and redshift providing further validation of the ΛCDM paradigm in the properties of the largest gravitationally collapsed structures observed. This also represents the first clear detection of decreasing concentration with redshift, a longstanding prediction of simulations in data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Hypergraph Models of Biological Networks to Identify Genes Critical to Pathogenic Viral Response

Motivation: Representing biological networks as graphs is a powerful approach to reveal underlying patterns, signatures, and critical components from high-throughput biomolecular data. However, graphs do not natively capture the multi-way relationships present among genes and proteins in biological systems such as protein complexes, metabolic reactions, and signal transduction pathways. Hypergraphs are generalizations of graphs that naturally model multi-way interactions in data, and we therefore seek to understand how they can more faithfully identify, and potentially predict, complex relationships in genomic expression data sets. Results: We compiled a novel data set of transcriptional host response to pathogenic viral infections and formulated relationships between genes as a hypergraph where hyperedges are differentially expressed genes and vertices represent conditions. We find that hypergraph betweenness centrality is a superior method for identification of genes important to viral response when compared with graph centrality. Our results demonstrate the utility of using hypergraphs to represent complex biological systems, and highlight potentially interesting biological results about host response to highly pathogenic viruses.

systems biology, hypergraph, viral infection, biol↗
DOE OSTI2023

Effect of initial water saturation on the performance of fracturing fluids with and without polyallylamine under simulated EGS conditions

Objectives/Scope: StimuFrac (US Patents 9,873,828 B2 and 9,447,315 B2), a CO 2 - reactive polymer aqueous solution [polyallylamine (PAA) 1wt% in water] combined with CO 2 , can be used as a potentially less water-intensive fracturing fluid for enhanced geothermal systems (EGS). Our previous results show that in hot dry rock (HDR), PAA/CO 2 fracturing fluids outperformed other fluids such as water, CO 2 , and CO 2 /water in generating large fractures with less fluid consumed. The objective of this work is to investigate the effect of initial water saturation on the performance of StimuFrac by conducting hydraulic fracturing tests with ½ foot cubic rock samples held under representative EGS stress/temperature conditions and by using cyclic injection strategies (under constant injection rate). The resulting fracture hydraulic conductivities, breakdown pressures, and volumes of fluids required are compared. Methods/Procedures/Process: To simulate geothermal reservoir conditions, in all tests, the rock sample was held under triaxial confinement and at 200 °C, and different volumes of water were initially injected into the rock sample before any fracturing processes were initiated. For the single-cycle PAA (or water) alternating CO 2 (PAG or WAG) injection fracturing experiments, one complete cycle consisted of two steps: (1) injecting a PAA slug (or water slug) followed by (2) injecting CO 2 to initiate and propagate the fracture. For experiments involving multiple injection cycles, the CO 2 injection pressure is increased until it peaks and begins to decline (indicating fracture initiation at this moment), and then continued being injected for another 30 seconds to propagate the fracture. Then, these two-step cycles [injection of PAA (or water) followed by CO 2 injection (up to 2-4 mL/min)] are repeated. Applications/Significance/Novelty: The results of this study suggest that water saturation significantly affects the fracturing fluid transmission into the rock pore space, thus affecting the fracture initiation and propagation. In this study, fracturing tests via a single injection cycle or multiple injection cycles were performed. Splitting the rock samples in half after testing reveals that fracture propagation is significantly limited under high water saturation conditions (three-day initial water injection) compared to stimulation experiments performed in hot dry rock. The fractures propagate less than 1/3 of the distance from the wellbore to the outer rock surface, and in some cases, no fracture is generated. This may be caused by leak-off dominating the fracturing process and the fluid injection rate is insufficient to overcome leak-off, even under high injection rate conditions. Additionally, CO 2 could be leaking off into the wellbore annulus and this may be making it more difficult to generate sufficiently high-pressure gradients away from the near-wellbore region. Under low water saturation conditions (dry rock or after 1-day initial water injection), PAA/CO 2 consistently generated significantly larger fractures compared with the other fluids. CO 2 generated large fractures only in the hot dry rock and only when using high injection rates, though data variability is high.

58 GEOSCIENCES↗
DOE OSTI2021

A k-mer based approach for classifying viruses without taxonomy identifies viral associations in human autism and plant microbiomes

Viruses are an underrepresented taxa in the study and identification of microbiome constituents; however, they play an essential role in health, microbiome regulation, and transfer of genetic material. Only a few thousand viruses have been isolated, sequenced, and assigned a taxonomy, which limits the ability to identify and quantify viruses in the microbiome. Additionally, the vast diversity of viruses represents a challenge for classification, not only in constructing a viral taxonomy, but also in identifying similarities between a virus’ genotype and its phenotype. However, the diversity of viral sequences can be leveraged to classify their sequences in metagenomic and metatranscriptomic samples, even if they do not have a taxonomy. To identify and quantify viruses in transcriptomic and genomic samples, we developed a dynamic programming algorithm for creating a classification tree out of 715,672 metagenome viruses. To create the classification tree, we clustered proportional similarity scores generated from the k-mer profiles of each of the metagenome viruses to create a database of metagenomic viruses. The resulting Kraken2 database of the metagenomic viruses can be found here: https://www.osti.gov/biblio/1615774 and is compatible with Kraken2. We then integrated the viral classification database with databases created with genomes from NCBI for use with ParaKraken (a parallelized version of Kraken provided in Supplemental Zip 1), a metagenomic/transcriptomic classifier. To illustrate the breadth of our utility for classifying metagenome viruses, we analyzed data from a plant metagenome study identifying genotypic and compartment specific differences between two Populus genotypes in three different compartments. We also identified a significant increase in abundance of eight viral sequences in post mortem brains in a human metatranscriptome study comparing Autism Spectrum Disorder patients and controls. We also show the potential accuracy for classifying viruses by utilizing both the JGI and NCBI viral databases to identify the uniqueness of viral sequences. Finally, we validate the accuracy of viral classification with NCBI databases containing viruses with taxonomy to identify pathogenic viruses in known COVID-19 and cassava brown streak virus infection samples. Our method represents the compulsory first step in better understanding the role of viruses in the microbiome by allowing for a more complete identification of sequences without taxonomy. Better classification of viruses will improve identifying associations between viruses and their hosts as well as viruses and other microbiome members. Despite the lack of taxonomy, this database of metagenomic viruses can be used with any tool that utilizes a taxonomy, such as Kraken, for accurate classification of viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Summary of Stack Tests at TA-16-Bldg 205: Horizontal Duct on WETF Roof

In late 2023 and early 2024, testing was done at the Weapons Engineering Tritium Facility (WETF) rooftop exhaust duct to verify that the stack sample location was in compliance with the ANSI standard for stack sampling, ANSI N13.1-1999. This ANSI standard is called out by the Clean Air Act rules for airborne radionuclide emissions from DOE facilities, 40 CFR 61 Subpart H. This sample location is designated 16020504, indicating Technical Area 16, Building 0205. The rooftop duct formerly discharged to Exhaust Stack 04, but in 2007 it was re-routed to exhaust out Building 0450, Exhaust Stack 05. For continuity, we have kept the 16020504 designation to represent this duct sample location.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop ( SRW ) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used in propagation from sample to detector, further improving the speed of the calculations. The accuracy of this simulation is benchmarked by comparison with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Proper orthogonal descriptors for efficient and accurate interatomic potentials

Here, we present the proper orthogonal descriptors for efficient and accuracy representation of the potential energy surface. The potential energy surface is represented as a many-body expansion of parametrized potentials in which the potentials are functions of atom positions and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials into a set of proper orthogonal descriptors (PODs). Because of the rapid convergence of the proper orthogonal decomposition, relevant snapshots can be sampled exhaustively to represent the atomic neighborhood environment accurately with a small number of descriptors. The proper orthogonal descriptors are used to develop interatomic potentials by using a linear expansion of the descriptors and determining the expansion coefficients from a weighted least-squares regression against a density functional theory (DFT) training set. We present a comprehensive evaluation of the POD potentials on previously published DFT data sets comprising Li, Mo, Cu, Ni, Si, Ge, and Ta elements. The data sets represent a diverse pool of metals, transition metals, and semiconductors. The accuracy of the POD potentials are comparable to that of state-of-the-art machine learning potentials such as the spectral neighbor analysis potential (SNAP) and the atomic cluster expansion (ACE).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Distant Relatives: The Chemical Homogeneity of Comoving Pairs Identified in Gaia

Comoving pairs, even at the separations of $\mathcal{O}$(10 6 ) are a predicted reservoir of conatal stars. Here we present detailed chemical abundances of 62 stars in 31 comoving pairs with separations of 10 2 –10 7 au and 3D velocity differences <2 km s -1 . This sample includes both bound comoving pairs/wide binaries and unbound comoving pairs. Observations were taken using the Magellan Inamori Kyocera Echelle (MIKE) spectrograph on board the Magellan/Clay Telescope at high resolution (R~ 45,000) with a typical signal-to-noise ratio of 150 pixel -1 . With these spectra, we measure surface abundances for 24 elements, including Li, C, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Sr, Y, Zr, Ba, La, Nd, and Eu. Taking iron as the representative element, our sample of wide binaries is chemically homogeneous at the level of 0.05 dex, which agrees with prior studies on wide binaries. Importantly, even systems at separations 2 × 10 5 –10 7 au are homogeneous to 0.09 dex, as opposed to the random pairs, which have a dispersion of 0.23 dex. Assuming a mixture model of the wide binaries and random pairs, we find that 73 ± 22% of the comoving pairs at separations 2 × 10 5 –10 7 au are conatal. Our results imply that a much larger parameter space of phase space may be used to find conatal stars, to study M-dwarfs, star cluster evolution, exoplanets, chemical tagging, and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗