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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Characterization data of an (AlFeNiTiVZr) 1-x Cr x multi-principal element alloy continuous composition spread library

The data provided in this article is related to the research article entitled “Phase stabilization and oxidation of a continuous composition spread multi-principal element (AlFeNiTiVZr) 1-x Cr x alloy”. This data article describes the high-throughput synthesis and characterization processes of an (AlFeNiTiVZr) 1-x Cr x alloy system. Continuous composition spread (CCS) thin-film libraries were synthesized by co-depositing an AlFeNiTiVZr metal alloy target and Cr target via magnetron sputtering. Post-processing was performed on the sample libraries with a vacuum anneal at 873 K and an air anneal at 873 K. Compositional data was determined via WDS in order to verify parameters provided by an in-house sputter model. Crystallographic data was captured via synchrotron diffraction and diffractograms were compared as a function of the change in Cr concentration. These measurements were taken in order to observe phase behavior after oxidation throughout the composition library. Furthermore, vibrational spectrographic data is provided of the oxidized library to show surface speciation along the composition gradient of the alloy system. The structural and oxidative behavior of the (AlFeNiTiVZr) 1-x Cr x alloy can be analysed using the data provided in this article. Additionally, this characterization dataset can be utilized in machine learning algorithms for determining important features and parameters for future hypothesis generation of functional multi-principal element alloys (MPEAs).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characterizing Long COVID: Deep Phenotype of a Complex Condition

Background: Numerous publications describe the clinical manifestations of post-acute sequelae of SARS-CoV-2 (PASC or "long COVID"), but they are difficult to integrate because of heterogeneous methods and the lack of a standard for denoting the many phenotypic manifestations. Patient-led studies are of particular importance for understanding the natural history of COVID-19, but integration is hampered because they often use different terms to describe the same symptom or condition. This significant disparity in patient versus clinical characterization motivated the proposed ontological approach to specifying manifestations, which will improve capture and integration of future long COVID studies. Methods: The Human Phenotype Ontology (HPO) is a widely used standard for exchange and analysis of phenotypic abnormalities in human disease but has not yet been applied to the analysis of COVID-19. Funding: We identified 303 articles published before April 29, 2021, curated 59 relevant manuscripts that described clinical manifestations in 81 cohorts three weeks or more following acute COVID-19, and mapped 287 unique clinical findings to HPO terms. We present layperson synonyms and definitions that can be used to link patient self-report questionnaires to standard medical terminology. Long COVID clinical manifestations are not assessed consistently across studies, and most manifestations have been reported with a wide range of synonyms by different authors. Across at least 10 cohorts, authors reported 31 unique clinical features corresponding to HPO terms; the most commonly reported feature was Fatigue (median 45.1%) and the least commonly reported was Nausea (median 3.9%), but the reported percentages varied widely between studies. Interpretation: Translating long COVID manifestations into computable HPO terms will improve analysis, data capture, and classification of long COVID patients. If researchers, clinicians, and patients share a common language, then studies can be compared/pooled more effectively. Furthermore, mapping lay terminology to HPO will help patients assist clinicians and researchers in creating phenotypic characterizations that are computationally accessible, thereby improving the stratification, diagnosis, and treatment of long COVID.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Considering coasts: Adapting terrestrial models to characterize coastal wetland ecosystems

The Energy Exascale Earth System Model (E3SM) simulates fully coupled processes and interactions among water, energy, carbon and nutrient cycles. E3SM connects vegetation and soil dynamics through nutrient uptake, plant production, litterfall and decomposition as a function of abiotic parameters (e.g. temperature and moisture). However, E3SM is designed to characterize terrestrial ecosystems and connects land and open ocean systems using a single streamflow transport term, ignoring the complex dynamics of energy, water, carbon, and nutrients in coastal systems. The goals of our project were to: (1) Parameterize a point version of E3SM to capture coastal wetland habitats and (2) Determine marsh community responses to increased temperature and elevated CO 2 . We adapted a version of the E3SM land model, previously configured to represent forested bog hydrology to a coastal ecosystem using datasets from field experiments conducted at the Smithsonian Environmental Research Center's Global Change Research Wetland (GCReW). Tidal forcing in a marsh environment was simulated using a two-column system in which the columns are connected by lateral hydrologic flows. One column simulates interactions between vegetation and soil while a second column simulates variation in water level (both tidal and sea level rise). The updated model captures many aspects of the field experiments, showing that plant community responses to environmental change are non-linear, non-additive and different between plant types. Elevated CO 2 treatments increased C 3 plant biomass more than C 4 (33% vs 17%). Temperature exacerbated CO 2 responses in C 3 plants (0 °C: 26%, 5.1 °C: 56%). We were more successful at characterizing C 3 than C 4 responses and simulating above rather than belowground biomass production. Furthermore, the next steps will include updates to key physiological parameters such as root:shoot carbon allocation and the addition of mechanistic feedbacks between vegetation and biogeochemical processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Building envelope anomaly characterization and simulation using drone time-lapse thermography

Defects in building envelopes deteriorate over time without being visible to the human eye, while significantly impacting energy performance due to unaccounted heat transfer. Defects can be characterized in the infrared (IR) spectrum. However, IR readings are typically recorded at singular points in time, when in several cases anomalies can only be revealed at specific times of the day, possibly in different seasons of the year. This paper presents a novel workflow for 3D envelope defect characterization and modeling using aerial time-lapse IR data collection using drones. A comprehensive envelope thermal profile is developed for a case study building employing the photogrammetry software Agisoft Photoscan, which generates temporal IR inspections of building skins using multiple thermography orthomosaics. Point-cloud data is then translated into a CAD model and thermal zones for whole Building Energy Modeling (BEM) using Honeybee as a frontend to EnergyPlus to showcase the potential of inclusion of detailed 4D data. Envelope contributions in this case study’s anomalies showed heat losses of 6447.6 kWh, and Energy Use Intensity (EUI) differences of ~2 kWh/m 2 /year from the baseline. Finally, why there is currently little translation of this work in BEM software is discussed, while identifying limitations and future research in the employment of time-lapse thermography using drones for more accurate building envelope inspection and modeling.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Effects of knock intensity measurement technique and fuel chemical composition on the research octane number (RON) of FACE gasolines: Part 1 – Lambda and knock characterization

The Research and Motor Octane Number (RON and MON) rate the knock propensity of gasoline in the Cooperative Fuel Research (CFR) engine by comparing the knock intensity of sample fuels relative to that of primary reference fuels (PRF), a binary blend of iso-octane and n-heptane. Important differences exist between standard octane testing and automotive spark ignition (SI) engine knock testing including speed, load, air-to-fuel equivalence ratio (lambda), and knock characterization, which lead to a discrepancy between a fuel’s RON rating and its knock resistance characterized on an automotive SI engine based on knock-limited spark advance. This publication is the first of a set of three publications which modify operating parameters of the RON test method (ASTM D2699) to investigate the effects of these differences with automotive SI engine knock-limited spark advance testing. A fuel’s standard RON is evaluated at the lambda of the highest knock intensity, whereas automotive SI engines typically operate at stoichiometry. Here, we analyze the effects of a stoichiometric RON rating methodology. Additionally, the knock intensity response from the standard CFR knockmeter system is compared to a cylinder pressure oscillation-based knock intensity at several lambda settings. All experiments were performed with a set of seven Coordinating Research Council (CRC) Fuels for Advanced Combustion Engines (FACE) gasolines with approximately 95 RON. The fuel chemical composition impacted the lambda of the highest knock intensity, which resulted in fuel-specific offsets between the standard and stoichiometric RON ratings. The knock system comparison showed significant offsets between cylinder pressure-based and knockmeter-based knock intensity levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Time-resolved spray characterization via unified optical flow and binarization technique

This work leverages an unsupervised machine learning and advanced image processing techniques to characterize the breakup of fuel sprays in a small-scale combustor under reacting conditions, providing valuable insights into near-nozzle flow phenomenology. The proposed methodology integrates an improved optical flow model on a convolutional neural network to extract flow vectors with a binarization technique to assess droplets’ size and shape across the region of interest. The velocimetry approach demonstrates superior performance compared to a state-of-the-art optical flow model when applied to high-speed X-ray phase contrast spray images, achieving more accurate and reliable flow predictions. Moreover, breakup processes are quantified by breakup length and sphericity in accordance with velocity estimations, allowing a more complete characterization of the flow. This study establishes a robust methodology for analyzing spray morphology and primary breakup in compact combustors, contributing valuable means of understanding and optimizing fuel spray behavior in advanced combustion systems.

42 ENGINEERING↗
DOE OSTI2021

Design and characterization of a single-channel microwave interferometer for the Helicon Physics Prototype eXperiment

A heterodyne interferometer for measuring the plasma electron density in Helicon Physics Prototype eXperiment (HPPX) has been developed and characterized in the laboratory. The heterodyne-type interferometer uses a probing beam of 85 GHz and a reference beam of 85.7 GHz by using two Gunn oscillators for facilitating frequency modulation. The cutoff density for this frequency is 8.96 x 10 19 m –3 that is much higher than the nominal electron density of the HPPX plasmas. The maximum deflection angle due to the refraction effect is estimated to be 0.63° assuming a parabolic electron density profile, and the impact on the measurement is negligible for the plasmas with a size of 100 mm. Two identical HDPE lenses act as the vacuum windows, and the lenses working together with the transmitter and receiver horns, form a beam with the beam waist of about 20 mm located at the plasma center. The characterization results of the lens and the critical microwave components show good performance. The plasma electron density measurement results are in line with the expectation. Furthermore, the Signal to Noise Ratio (SNR) of the measurement is defined as SNR = 20lg($\bar{n}_{e}$/S), where $\bar{n}_{e}$ and S are respectively the average electron density and the standard deviation of the signal, and the SNR is 80 dB. Finally, this demonstrates the system's capability of providing a clear and detailed density resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Structural characterization of strawberry pomace

Strawberries are a nutrient dense food rich in vitamins, minerals, non-nutrient antioxidant phenolics, and fibers. Strawberry fiber bioactive structures are not well characterized and limited information is available about the interaction between strawberry fiber and phenolics. Therefore, we analyzed commercial strawberry pomace in order to provide a detailed carbohydrate structural characterization, and to associate structures with functions. The pomace fraction, which remained after strawberry commercial juice extraction, contained mostly insoluble (49.1 % vs. 5.6 % soluble dietary fiber) dietary fiber, with pectin, xyloglucan, xylan, β-glucan and glucomannan polysaccharides; glucose, fructose, xylose, arabinose, galactose, fucose and galacturonic acid free carbohydrates; protein (15.6 %), fat (8.34 %), and pelargonidin 3-glucoside (562 μg/g). Oligosaccharides from fucogalacto-xyloglucan, methyl-esterified rhamnogalacturonan I with branched arabinogalacto-side chains, rhamnogalacturonan II, homogalacturonan and β-glucan were detected by MALDI-TOF MS, NMR and glycosyl-linkage analysis. Previous reports suggest that these oligosaccharide and polysaccharide structures have prebiotic, bacterial pathogen anti-adhesion, and cholesterol-lowering activity, while anthocyanins are well-known antioxidants. A strawberry pomace microwave acid-extracted (10 min, 80 °C) fraction had high molar mass (2376 kDa) and viscosity (3.75 dL/g), with an extended rod shape. A random coil shape, that was reported previously to bind to phenolic compounds, was observed for other strawberry microwave-extracted fractions. These strawberry fiber structural details suggest that they can thicken foods, while the polysaccharide and polyphenol interaction indicates great potential as a multiple-function bioactive food ingredient important for gut and metabolic health.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Synthesis and spectroscopic characterization of actinyl(VI) tetrahalide coordination compounds containing 2, 2'-bipyridine

A series of three new actinide tetrahalide coordination compounds containing 2,2'-bipyridinium (H 2 bpy) have been synthesized by room temperature evaporation and characterized via single crystal X-ray diffraction, Raman spectroscopy, and infrared spectroscopy. The solid-state compounds (Np1, U1, and U2) contain the AnO 2 2+ cation coordinated to four halide (chloride or bromide) atoms to form the anionic tetrahalide molecular unit [AnO 2 X 4 ] 2– (X = Cl, Br) and are charge balanced by the 2,2'-bipyridinium cations that engage in electrostatic interactions with the actinyl complex. Np1 (N 2 C 10 H 10 )[NpO 2 Cl 4 ] contains 2,2'-bipyridine in the cis conformation where both the nitrogen atoms are directed towards the [NpO 2 Cl 4 ] 2– monomer. Within U1 (N 2 C 10 H 9 )[UO 2 Cl 4 ], the 2,2'-bipyridine is in a trans conformation, and found in the same orientation in the isomorphous structure U2 (N 2 C 10 H 9 )[UO 2 Br 4 ]. The compounds were further characterized by vibrational spectroscopy with specific interest in the actinyl cation. Raman spectroscopy provided information on the actinyl symmetric stretch (ν 1 ) whereas IR spectroscopy is used to determine the location of the asymmetric stretch (ν 3 ). Here, spectral similarities are observed between the two isomorphous structures, but slight variations across the series of structures are found to be associated with bipyridine bands in the various conformations. Additional analysis of these vibrational features in U1 and U2 provided information on the actinyl force constants, allowing insight into the relative uranyl bond strength that was compared to similar tetrahalide compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Development and characterization of an aerosol-generated multi-method analytical particle test material

Ceria (CeO 2 ) particles with low to ultra-low loading of nickel dopant were produced using an aerosol-based, droplet-to-particle synthesis via an in-line calcination technique. This aerosol-based synthesis method enables the production of particles with a monodisperse size distribution. These produced and well-characterized, multi-element, ceria-based particles demonstrate a material exemplar for multi-method analytical testing. They were prepared from a cerium nitrate feedstock where low loading nickel dopant was added at target Ni/(Ni + Ce) atomic percents of 1 %, 0.1 %, and 0.01 %, using a nickel nitrate spike. This methodology proved to produce ceria particles doped with a dynamic range of low to ultra-low loadings of nickel over a 24-h period, with consistent size distribution, morphology, and composition. The successful incorporation of nickel was demonstrated with bulk and single particle inductively coupled plasma mass spectroscopy and revealed notable particle-to-particle elemental homogeneity. X-ray photoelectron spectroscopy demonstrated the presence of a high concentration of nickel dopant incorporated preferentially toward the surface of the particles, and that this dopant aided oxidation of surface Ce(III) atoms to Ce(IV). These particle test materials were then validated through X-ray absorption near edge spectroscopy, comparing the ultra-low 0.01 % Ni and low 1 % Ni-doped ceria samples. This revealed a more-reduced oxidation state of the nickel with an increase in dopant concentration. Finally, this work demonstrates a synthesis and systematic characterization scheme to produce multi-method analytical test particulates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparison of machine learning and electrical resistivity arrays to inverse modeling for locating and characterizing subsurface targets

Here, this study evaluates the performance of multiple machine learning (ML) algorithms and electrical resistivity (ER) arrays for inversion with comparison to a conventional Gauss-Newton numerical inversion method. Four different ML models and four arrays were used for the estimation of only six variables for locating and characterizing hypothetical subsurface targets. The combination of dipole-dipole with Multilayer Perceptron Neural Network (MLP-NN) had the highest accuracy. Evaluation showed that both MLP-NN and Gauss-Newton methods performed well for estimating the matrix resistivity while target resistivity accuracy was lower, and MLP-NN produced sharper contrast at target boundaries for the field and hypothetical data. Both methods exhibited comparable target characterization performance, whereas MLP-NN had increased accuracy compared to Gauss-Newton in prediction of target width and height, which was attributed to numerical smoothing present in the Gauss-Newton approach. MLP-NN was also applied to a field dataset acquired at U.S. DOE Hanford site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga

Much is known about the generation, removal, and roles of 5-methylcytosine (5mC) in eukaryote DNA, and there is a growing body of evidence regarding N6-methyladenine, but very little is known about N4-methylcytosine (4mC) in the DNA of eukaryotes. The gene for the first metazoan DNA methyltransferase generating 4mC (N4CMT) was reported and characterized recently by others, in tiny freshwater invertebrates called bdelloid rotifers. Bdelloid rotifers are ancient, apparently asexual animals, and lack canonical 5mC DNA methyltransferases. Here, we characterize the kinetic properties and structural features of the catalytic domain of the N4CMT protein from the bdelloid rotifer Adineta vaga. We find that N4CMT generates high-level methylation at preferred sites, (a/c)CG(t/c/a), and low-level methylation at disfavored sites, exemplified by ACGG. Like the mammalian de novo 5mC DNA methyltransferase 3A/3B (DNMT3A/3B), N4CMT methylates CpG dinucleotides on both DNA strands, generating hemimethylated intermediates and eventually fully methylated CpG sites, particularly in the context of favored symmetric sites. In addition, like DNMT3A/3B, N4CMT methylates non-CpG sites, mainly CpA/TpG, though at a lower rate. Both N4CMT and DNMT3A/3B even prefer similar CpG-flanking sequences. Structurally, the catalytic domain of N4CMT closely resembles the Caulobacter crescentus cell cycle–regulated DNA methyltransferase. The symmetric methylation of CpG, and similarity to a cell cycle–regulated DNA methyltransferase, together suggest that N4CMT might also carry out DNA synthesis–dependent methylation following DNA replication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A characterization of recombinant Arabidopsis FRIABLE1 (FRB1) reveals robust rhamnogalacturonan-I rhamnosyltransferase activity and critical catalytic residues

Plant cell walls are glycan-rich extracellular matrices that fundamentally impact essential cellular processes, such as growth, adhesion, and cell shape acquisition. Understanding plant cell wall glycans requires the identification and characterization of the biosynthetic enzymes that produce these polymers. Most successful in vitro protein expression studies of plant cell wall glycosyltransferases have relied on insect, fungal/yeast, or human cell expression systems, whereas prokaryotic expression systems have been generally unsuccessful. Here, we show that Arabidopsis FRIABLE1 (FRB1)/rhamnogalacturonan-I rhamnosyltransferase 8 (RRT8) can be produced in Escherichia coli RosettaGami2 cells as N-terminal maltose-binding protein fusion proteins containing C-terminal 6X-His-tags. We also report the catalytic constants of FRB1/RRT8 with apparent K M and K cat values of 226 μM and 33 min -1 for UDP-Rhamnose and 117 μM and 28.7 min -1 for rhamnogalacturonan-I (RG-I), respectively. We examine the catalytic activities of mutated FRB1/RRT8 proteins based on an AlphaFold 3-generated FRB1/RRT8 protein structural model with a virtually docked UDP-Rha donor. Enzymatic characterization of the mutated and wildtype FRB1/RRT8 protein confirmed that mutation of predicted catalytic site amino acid residues resulted in a 20-fold reduction in RRT activity. FRB1 also robustly polymerizes RG-I in combination with RG-I galacturonosyltransferase 1. These results show how a robust E. coli expression system combined with artificial intelligence tools can be used to increase understanding of plant cell wall glycosyltransferase structure and function.

glycosyltransferase↗
DOE OSTI2022

Effects of the method of active site characterization for determining structure-sensitivity in Ag-catalyzed ethylene epoxidation

We report catalysts have been prepared on a low surface area α-Al 2 O 3 support used commercially for previous generation olefin epoxidation catalysts. Prescreening of the low surface area alumina (0.73 m 2 /g) indicated the absence of acid catalyzed isomerization of EO at an evaluation temperature of 210 °C. A 0.1 wt% Ag base material synthesized by incipient wetness impregnation of AgNO 3 was used as a base material for electroless deposition (ED) of additional Ag to increase particle sizes by controlled reduction of Ag + directly onto the preexisting Ag surface to form weight loadings between 0.3 and 5.0 wt% metal. A 12 wt% Ag/α-Al 2 O 3 using Ag 2 C 2 O 4 as the Ag precursor was also prepared to compare performance of the ED samples with a catalyst more typical of industrial formulations. Characterization by SEM, STEM, and hydrogen titration of oxygen precovered Ag characterized before and after catalytic evaluation indicated that microscopy is required to accurately represent distributions of Ag particle sizes, but H 2 titration of O-precovered Ag gives the best representation of active sites since it directly counts the number of Ag surface sites. Larger particles >100 nm are resistant to both Ag sintering and carbon foulant; TOF values were relatively insensitive to particle size with only a 2.2 × difference between the best and worst performing samples. Selectivity, which is not a function of TOF, shows the most significant structure sensitivity effect where particle sizes follow the trend 67 nm ≈ 92 nm (58% EO) < 157 nm (67% EO) < 211–542 nm (73% EO). The lower EO selectivities were also correlated with increased fouling for the smaller Ag sizes, suggesting that more strongly bound EO precursor(s) leads to combustion and CO 2 /H 2 O formation.

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

Presence of aromatic-rich organic matter and its characterization in grout materials: Implications for radionuclide immobilization

Grout materials are commonly used to immobilize low-level radioactive waste. Organic moieties can be unintentionally present in common ingredients used to make these grout waste forms, which may result in the formation of organo-radionuclide species. These species can positively or negatively affect the immobilization efficiency. However, the presence of organic carbon compounds is rarely considered in models or characterized chemically. Here, we quantify the organic pool of grout formulations with and without slag, as well as the individual dry ingredients used to make the grout samples (ordinary Portland cement (OPC), slag and fly ash), including total organic carbon (TOC) and black carbon, followed by aromaticity evaluation and molecular characterization via Electro Spray Ionization Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry (ESI-FTICRMS). All dry grout ingredients contained significant amounts of organic carbon, ranging from 550 mg/kg to 6250 mg/kg for the TOC pool, with an averaged abundance of 2933 ± 2537 mg/kg, of which 60 ± 29% was composed of black carbon. The significant abundance of a black carbon pool implies the presence of the aromatic-like compounds, which was further identified by both phosphate buffer-assisted aromaticity evaluation (e.g., >1000 mg-C/kg as aromatic-like carbon in the OPC) and dichloromethane (DCM) extraction with ESIFTICRMS analysis. Besides aromatic-like compounds, other organic moieties were also detected in the OPC, such as carboxyl-containing aliphatic molecules. While the organic compound only consists of minor fractions of the grout materials investigated, our observations of the presence of various radionuclide-binding organic moieties suggests the potential formation of organo-radionuclides, such as radioiodine, which might be present at lower molar concentrations than TOC. Here, evaluating the role of organic carbon complexation in controlling the disposed radionuclides, especially for those radionuclides with strong association with organic carbon, has important implications for the long-term immobilization of radioactive waste in grout systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterizing soil water content variability across spatial scales from optimized high-resolution distributed temperature sensing technique

Fiber-optic Distributed Temperature Sensing, when combined with the Single-probe Heat-pulse technique can measure soil moisture (θ) across spatial scales. The key limitation of this system is in obtaining the relationship between soil thermal conductivity (λ) and θ for a specific field. Using the Department of Energy Atmospheric Radiation Measurement (ARM) site, this study tested a new methodology to account for the spatial variability in the λ-θ relationship using a Gaussian processes model. The resulting accurate θ measurements (RMSE = 0.03 m 3 m –3 ) were used to characterize the spatial variability of θ across scales and to develop an empirical equation that can correct for the changes in the θ spatial variability observed at different spatial resolutions. In addition, the number of required samples to accurately characterize θ and its variability over scales ranging from 5 m and 350 m were estimated. Finally, these findings provide key information to scale soil moisture from centimeters to hundreds of meters for process understanding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Experimental characterization and atomistic simulation of grain boundary segregation in Mg-Y alloys

As a rare earth solute element in Mg alloys, Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture. To achieve a more fundamental understanding on how Y addition affects the microstructural evolution and mechanical properties, the Y segregation behavior at grain boundaries was investigated in Mg-1wt.%Y and Mg-7wt.%Y alloys at different conditions. The segregation intensity and its dependence on the grain boundary misorientation angle were experimentally characterized and computationally predicted. Strong segregation at grain boundaries was observed in both low and high Y-containing alloys. Y segregation was found to remain in alloy Mg-7Y after high-temperature annealing heat treatment at 540 °C. No direct correlation between the Y segregation intensity and the grain boundary misorientation angle could be established based on either the experimental characterization or the atomistic simulation with a spectral model. We thus conclude that grain boundary segregation of Y is independent of grain boundary misorientation angle.

Grain boundary↗
DOE OSTI2025

Characterization and prediction of the electromechanical wear of contact tips during wire arc additive manufacturing of 316L stainless steel

Here, this study seeks to better understand the degradation of the contact tip with respect to WAAM for a 316L wire electrode as well as explore methods of monitoring the contact tip state from process data. The contact tip, a consumable component, positions the wire and serves as the electrical contact surface between the wire electrode and the welding power supply. The wear of the contact tip was characterized in terms of material loss and material contamination for a set of tips worn to discrete levels as measured by the amount of wire fed or arc time. Geometrical characterization found a 49% increase in the bore exit area at 180 meters of wire fed. Machine learning models were developed to predict the relative bore exit area of the contact tip from arc-based process data and a random forest classifier exhibited favorable performance with a cross-validated f1-score of 0.84. The regression architecture implemented a multi-layer perceptron with the ability to predict the relative exit area with an $R^2$ score of 0.75. Key features used in the prediction include the standard deviation of the voltage and the time between shorts.

Contact tip wear↗