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At least 217 records · Page 12

Microstructure-Based Estimation of Strength and Ductility Distributions for \(\alpha +\beta \) Titanium Alloys

Titanium alloys are processed to develop a wide range of microstructure configurations and therefore material properties. While these properties are typically measured experimentally, a framework for property prediction could greatly enhance alloy design and manufacturing. In this work, a microstructure-sensitive framework is presented for the prediction of strength and ductility as well as estimates of the bounds in variability for these properties. The framework explicitly considers distributions of microstructure via new approaches for instantiation of structure in synthetic samples. The parametric evaluation strategy, including the finite element simulation package FEpX, is used to create and test virtual polycrystalline samples to evaluate the variability bounds of mechanical properties in Ti-6Al-4V. Critical parameters for the property evaluation framework are provided by measurements of single crystal properties and advanced characterization of microstructure and slip system strengths in 2D and 3D. Property distributions for yield strength and ductility are presented, along with the validation and verification steps undertaken. Comparisons between strain localization and slip activity in virtual samples and in experimental grain-scale strain measurements are also discussed.

36 MATERIALS SCIENCE↗

Assessing variation in faecal glucocorticoid concentrations in gray whales exposed to anthropogenic stressors

Understanding how individual animals respond to stressors behaviourally and physiologically is a critical step towards quantifying long-term population consequences and informing management efforts. Glucocorticoid (GC) metabolite accumulation in various matrices provides an integrated measure of adrenal activation in baleen whales and could thus be used to investigate physiological changes following exposure to stressors. In this study, we measured GC concentrations in faecal samples of Pacific Coast Feeding Group (PCFG) gray whales (Eschrichtius robustus) collected over seven consecutive years to assess the association between GC content and metrics of exposure to sound levels and vessel traffic at different temporal scales, while controlling for contextual variables such as sex, reproductive status, age, body condition, year, time of year and location. We develop a Bayesian Generalized Additive Modelling approach that accommodates the many complexities of these data, including non-linear variation in hormone concentrations, missing covariate values, repeated samples, sampling variability and some hormone concentrations below the limit of detection. Estimated relationships showed large variability, but emerging patterns indicate a strong context-dependency of physiological variation, depending on sex, body condition and proximity to a port. Our results highlight the need to control for baseline hormone variation related to context, which otherwise can obscure the functional relationship between faecal GCs and stressor exposure. Therefore, extensive data collection to determine sources of baseline variation in well-studied populations, such as PCFG gray whales, could shed light on cetacean stress physiology and be used to extend applicability to less-well-studied taxa. GC analyses may offer greatest utility when employed as part of a suite of markers that, in aggregate, provide a multivariate measure of physiological status, better informing estimates of individuals’ health and ultimately the consequences of anthropogenic stressors on populations.

59 BASIC BIOLOGICAL SCIENCES↗

Design of Fieldable Head Space Manifold

A system has been designed and built to meet the expected requirements for sampling large UF 6 cylinders in the field and to provide similar purification and analyses to those currently performed for 1S and 2S samples at Oak Ridge National Laboratory (ORNL). The system was designed to be modular, allowing flexibility to perform under a variety of conditions. At a minimum, a large cylinder can be accessed to collect head space samples. These samples can additionally be processed in the field to generate 10 cc purified samples that should be similar to ones currently generated at ORNL from sampling of smaller cylinders. Variable inlet mass spectrometer operation can be performed at the time of purification or at a different location on a purified sample. This design should allow collection, processing and analysis of one extracted sample per day based on similar operations using the ORNL manifold. Reduced operations can be performed at a slightly faster rate although movement between cylinders does require time to evacuate and dry the connection adequately for accessing the UF 6 head space.

42 ENGINEERING↗

NSR&D Program Fiscal Year 2015 Funded Research Stochastic Modeling of Radioactive Material Releases Final Report

Nonreactor nuclear facilities operating under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose distribution associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. Users can also specify custom distributions through a user defined distribution option. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA, developed using the MATLAB coding framework, has a graphical user interface and can be installed on both Windows and Mac computers. SODA is a standalone software application and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC; rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The SODA development project was funded through a grant from the DOE Nuclear Safety Research and Development Program.

42 ENGINEERING↗

Contaminant Leaching From Intact Saltstone Monoliths - 17517

At the Department of Energy's (DOE's) Savannah River Site (SRS) chemically reducing materials, such as blast furnace slag (BFS), are added to grout formulations mixed with low-level radioactive salt solution in order to enhance the attenuation of redox sensitive contaminants (e.g., technetium-99 (Tc-99)). The resulting cementitious material, known as saltstone, is deposited in a series of concrete vaults for permanent disposal at the Saltstone Disposal Facility (SDF). Under oxidizing conditions, Tc persists as an anion in the +7 oxidation state, i.e., pertechnetate (TcO{sub 4}{sup -}), with very limited retention generally associated with amphoteric soil oxides. However, Tc(VII) is subject to chemical reduction to the +4 oxidation state, which is less soluble and mobile in the environment. Thus, chemically reducing grouts provide both a physical (i.e., low saturated hydraulic conductivities (K{sub sat}) that limit H{sub 2}O turnover and O{sub 2} exposure) and chemical barrier (i.e., residual reductive capacity) to contaminant release. However, many of the previous experiments evaluating the ability of saltstone to chemically reduce and immobilize Tc have been conducted using ground saltstone materials as sorbents, a practice that is likely to reduce the moisture level in the material, enhance exposure to O{sub 2} and alter sorbent properties in an unpredictable manner. Therefore, the objective of the current study was to evaluate contaminant leaching from intact monoliths that better represent the initial physical and chemical state of saltstone within the SDF disposal units. For the current study, saltstone simulants were produced utilizing SRR prescribed formulations: initial batches were spiked with rhenium (Re) to serve as nonradioactive analog for Tc-99, and subsequent batches were spiked with Tc-99 for comparison. The relative concentrations of I, Re and Tc-99 in the salt-waste simulants were consistent with the average concentrations of I-129 and Tc-99 in the low-level feed waste. In addition, SRR retrieved intact monoliths from Saltstone Disposal Unit (SDU) Cell 2A in 2015 for testing. Contaminant mass transfer rates for Tc-99 and other contaminants from spiked saltstone simulants and actual SDF saltstone samples were assessed using EPA Method 1315, Mass Transfer Rates of Constituents in Monolithic or Compacted Granular Materials Using a Semi-Dynamic Tank Leaching Procedure. This method was recently adopted for evaluating contaminant leaching from intact monolithic materials. Given the importance of redox speciation in controlling the mobility of Tc-99, the EPA mass transfer tests for the spiked simulants were initially conducted using leachates in equilibrium with three different test atmospheres: (1) oxic, (2) anoxic, and (3) anoxic reducing. Nitrate (NO{sub 3}{sup -}) leaching was evaluated as a poorly retained waste constituent. The leaching behavior of cesium-137 (Cs-137), representing about 98% of the initial radioactivity of the saltstone, was also evaluated for the SDU-extracted samples. Results from Method 1315 were also compared to a novel Dynamic Leaching Method (DLM) in which a flexible-wall permeameter was used to achieve saturated leaching under an elevated hydraulic gradient in an effort to evaluate the persistence of reductive capacity and subsequent changes in contaminant partitioning within intact saltstone monoliths. The composition of the chemical leachates from both tests was thoroughly analyzed in an effort to identify potential solid phases controlling contaminant partitioning through geochemical modeling. For the EPA 1315 tests using spiked simulants, Re leaching rates (and other poorly sorbing contaminants like NO{sub 3}{sup -} and iodine), as indicated by high effective diffusivities (D{sub e}) and low leachability indices (i.e. LI = - log[D{sub e}]), were much higher than Tc-99, which was attributed to poor initial reduction and/or rapid oxidation of Re, indicating that Re is a poor chemical analog for evaluating Tc partitioning under reducing conditions. Technetium-99 leaching rates for the spiked saltstone samples also appeared to be sensitive to the estimated reduction capacity of the dry feed materials used in making grout, a characteristic that can vary between different BFS sources. Technetium-99 leaching rates for the intact saltstone samples in the EPA 1315 test were quite similar, with less variability between the three test samples. This may be indicative of the longer curing time before the SDF samples were tested (∼3 years). Somewhat surprisingly, the leaching rates for Cs-137 from the SDF samples were generally lower than the poorly sorbing contaminants, NO{sub 3}{sup -} and iodine. For the DLM tests, Re leaching from spiked saltstone was much higher than observed for Tc-99, with rates similar to that of non-reactive grout constituents, consistent with EPA 1315 leaching rates. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Exploratory Spectroscopy of Magnetic Cataclysmic Variables Candidates and Other Variable Objects

The increasing number of synoptic surveys made by small robotic telescopes, such as the photometric Catalina Real-Time Transient Survey (CRTS), provides a unique opportunity to discover variable sources and improves the statistical samples of such classes of objects. Our goal is the discovery of magnetic Cataclysmic Variables (mCVs). These are rare objects that probe interesting accretion scenarios controlled by the white-dwarf magnetic field. In particular, improved statistics of mCVs would help to address open questions on their formation and evolution. We performed an optical spectroscopy survey to search for signatures of magnetic accretion in 45 variable objects selected mostly from the CRTS. In this sample, we found 32 CVs, 22 being mCV candidates, 13 of which were previously unreported as such. If the proposed classifications are confirmed, it would represent an increase of 4% in the number of known polars and 12% in the number of known IPs. A fraction of our initial sample was classified as extragalactic sources or other types of variable stars by the inspection of the identification spectra. Despite the inherent complexity in identifying a source as an mCV, variability-based selection, followed by spectroscopic snapshot observations, has proved to be an efficient strategy for their discoveries, being a relatively inexpensive approach in terms of telescope time.

79 ASTRONOMY AND ASTROPHYSICS↗

pH-Dependent Single-Step Rapid Synthesis of CuO Nanoparticles and Their Optical Behavior

This paper reports the pH-dependent growth of copper oxide (CuO) nanoparticles by wet chemical precipitation method using pH value of the samples as the only variable parameter. The phase purity, morphology, optical behavior, and elemental analysis of synthesized nanoparticles are shown to be critically dependent on the pH of the samples. Scanning electron microscope (SEM) results shows that a higher pH results well-defined CuO nanoflakes. X-ray powder diffraction (XRD) results disclosed that the growth of pure CuO with monoclinic structure at higher pH 8, whereas mixed phase was formed at lower pH 7. The average crystallite size of samples prepared at pH 8 to 10 was varying from 23.36 to 25.78 nm. The infrared spectroscopy showed that the O–H stretching peaks become narrow with an increase in the pH value. Optical results revealed the existence of the sharp absorption edges with precise excitonic features and photoluminescence bands both located at visible and near infrared spectral region attributed to the excellent optical behavior and narrow size distribution of particles. The additional near infrared band in photoluminescence spectrum located at 860 nm is attributed the defect-related luminescence. The growth mechanism of CuO nanostructures was discussed in the light of our findings.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Reliability, stability during long-term storage, and intra-individual variation of circulating levels of osteopontin, osteoprotegerin, vascular endothelial growth factor-A, and interleukin-17A

Background: Studies in many populations have reported associations between circulating cytokine levels and various physiological or pathological conditions. However, the reliability of cytokine measurements in population studies, which measure cytokines in multiple assays over a prolonged period, has not been adequately examined; nor has stability during sample storage or intra-individual variation been assessed. Methods: We assessed (1) analytical reliability in short- and long-term repeated measurements; (2) stability and analytical reliability during long-term sample storage, and (3) variability within individuals over seasons, of four cytokines—osteopontin (OPN), osteoprotegerin (OPG), vascular endothelial growth factor-A (VEGF-A), and interleukin-17A (IL-17A). Measurements in plasma or serum samples were made with commercial kits according to standard procedures. Estimation was performed by fitting a random or mixed effects linear model on the log scale. Results: In repeated assays over a short period, OPN, OPG, and VEGF-A had acceptable reliability, with intra- and inter-assay coefficients of variation (CV) less than 0.11. Reliability of IL-17A was poor, with inter- and intra-assay CV 0.85 and 0.43, respectively. During long-term storage, OPG significantly decayed (-33% per year; 95% confidence interval [-54, -3.7]), but not OPN or VEGF-A (-0.3% or -6.3% per year, respectively). Intra- and inter-assay CV over a long period were comparable to that in a short period except for a slight increase in inter-assay CV of VEGF-A. Within-individual variation was small for OPN and VEGF-A, with intra-class correlations (ICC) 0.68 and 0.83, respectively, but large for OPG (ICC 0.11). Conclusions: We conclude that OPN and VEGF-A can be reliably measured in a large population, that IL-17A is suitable only for small experiments, and that OPG should be assessed with caution due to degradation during storage and intra-individual variation. The overall results of our study illustrate the need for validation under relevant conditions when measuring circulating cytokines in population studies.

60 APPLIED LIFE SCIENCES↗

High tide: a systematic search for ellipsoidal variables in ASAS-SN

ABSTRACT The majority of non-merging stellar mass black holes are discovered by observing high energy emission from accretion processes. Here, we pursue the large, but still mostly unstudied population of non-interacting black holes and neutron stars by searching for the tidally induced ellipsoidal variability of their stellar companions. We start from a sample of about 200 000 rotational variables, semiregular variables, and eclipsing binary stars from the All-Sky Automated Survey for Supernovae. We use a χ2 ratio test followed by visual inspection to identify 369 candidates for ellipsoidal variability. We also discuss how to combine the amplitude of the variability with mass and radius estimates for observed stars to calculate a minimum companion mass, identifying the most promising candidates for high mass companions.

79 ASTRONOMY AND ASTROPHYSICS↗

The DESI Early Data Release white dwarf catalogue

The Early Data Release (EDR) of the Dark Energy Spectroscopic Instrument (DESI) comprises spectroscopy obtained from 2020 December 14 to 2021 June 10. White dwarfs were targeted by DESI both as calibration sources and as science targets and were selected based on Gaia photometry and astrometry. Here, we present the DESI EDR white dwarf catalogue, which includes 2706 spectroscopically confirmed white dwarfs of which approximately 60 per cent have been spectroscopically observed for the first time, as well as 66 white dwarf binary systems. We provide spectral classifications for all white dwarfs, and discuss their distribution within the Gaia Hertzsprung–Russell diagram. We provide atmospheric parameters derived from spectroscopic and photometric fits for white dwarfs with pure hydrogen or helium photospheres, a mixture of those two, and white dwarfs displaying carbon features in their spectra. We also discuss the less abundant systems in the sample, such as those with magnetic fields, and cataclysmic variables. The DESI EDR white dwarf sample is significantly less biased than the sample observed by the Sloan Digital Sky Survey, which is skewed to bluer and therefore hotter white dwarfs, making DESI more complete and suitable for performing statistical studies of white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

What’s Driving Uncertainty? The Model or the Model Parameters (What’s Driving Uncertainty? The influences of model and model parameters in data analysis)

Here, one of the substantial improvements to the practice of data analysis in recent decades is the change from reporting just a point estimate for a parameter or characteristic, to now including a summary of uncertainty for that estimate. Understanding the precision of the estimate for the quantity of interest provides better understanding of what to expect and how well we are able to predict future behavior from the process. For example, when we report a sample average as an estimate of the population mean, it is good practice to also provide a confidence interval (or credible interval, if you are doing a Bayesian analysis) to accompany that summary. This helps to calibrate what ranges of values are reasonable given the variability observed in the sample and the amount of data that were included in producing the summary.

97 MATHEMATICS AND COMPUTING↗

Understanding the structural and morphological effects of synthesis route on NpO 2

The availability of actinide standard materials for use in nuclear safeguard applications is critical, as is thorough characterization thereof. Although accurate trace element compositions and isotopic considerations are paramount for deployment of reference standards, structural characterization is also essential towards accurately describing the chemical form and potential matrix effects in candidate materials. Here, to this end, samples of NpO 2 were synthesized via a direct denitration (DD) method and probed with powder X-ray diffraction (PXRD), Raman spectroscopy, and scanning electron microscopy (SEM) for structural and morphological characterization and comparison with NpO 2 materials produced via modified direct denitration (MDD). PXRD confirmed the bulk identity of NpO 2 , and no additional phases were identified using this method. Analysis of Raman data collected using a 532 nm excitation wavelength indicates that samples are mostly phase pure; however, some variability in spectral features is observed. Analysis of additional spectroscopic data collected with a 785 nm excitation wavelength revealed variability in the relative intensity of spectral features. Raman spectroscopy indicates that the sample is primarily NpO 2 ; however, additional signals indicate possible structural disorder, oxidized species, or potential contributions from other Np phases. To further investigate the possibility of additional phase contributions within the sample of NpO 2 , Raman spectroscopic mapping was employed to examine the homogeneity of the sample produced via DD. From this analysis, we determined that despite variability in the intensity of Raman-active vibrational modes, consistent spectra are obtained throughout the area of the sample investigated. SEM images show aggregates with variable sizes and shapes, with rounded, primary particles possessing an average diameter of approximately 100 nm. Comparison of the results of these multimodal analyses to the literature indicates that the crystal chemical, spectroscopic, and microstructural properties of NpO 2 vary based on synthesis method, even if X-ray diffraction data indicate that the bulk phase is NpO 2 .

Direct denitration↗

Quasar Identification Using Multivariate Probability Density Estimated from Nonparametric Conditional Probabilities

Nonparametric estimation for a probability density function that describes multivariate data has typically been addressed by kernel density estimation (KDE). A novel density estimator recently developed by Farmer and Jacobs offers an alternative high-throughput automated approach to univariate nonparametric density estimation based on maximum entropy and order statistics, improving accuracy over univariate KDE. This article presents an extension of the single variable case to multiple variables. The univariate estimator is used to recursively calculate a product array of one-dimensional conditional probabilities. In combination with interpolation methods, a complete joint probability density estimate is generated for multiple variables. Good accuracy and speed performance in synthetic data are demonstrated by a numerical study using known distributions over a range of sample sizes from 100 to 10 6 for two to six variables. Performance in terms of speed and accuracy is compared to KDE. The multivariate density estimate developed here tends to perform better as the number of samples and/or variables increases. As an example application, measurements are analyzed over five filters of photometric data from the Sloan Digital Sky Survey Data Release 17. The multivariate estimation is used to form the basis for a binary classifier that distinguishes quasars from galaxies and stars with up to 94% accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗

Stochastic Framework for Optimal Control of Planetary Reentry Trajectories Under Multilevel Uncertainties

We present a novel stochastic optimal control framework that accounts for various types of uncertainties, with application to reentry trajectory planning. The formulation of the optimal trajectory control problem is presented in the context of an indirect method where a functional objective associated with the terminal vehicle speed is to be minimized. Uncertain input parameters in the optimal trajectory control model, including aerodynamic parameters and initial and terminal conditions, are modeled as aleatory random variables, while the statistical parameters of these aleatory distributions are themselves random variables. The parametric and model uncertainties are simultaneously propagated through an extended polynomial chaos expansion (EPCE) formalism. Several metrics are described to evaluate response statistics and presented as insightful tools for robust decision making. Specifically, the response probability density function (PDF) reflecting influence of both epistemic and aleatory uncertainties is obtained. By sampling over the random variables representing model error, an ensemble of response PDFs is generated and the associated failure probability is estimated as a random variable with its own polynomial chaos expansion. Besides, the sensitivity index functions of response PDF with respect to the statistical parameters are evaluated. Coupling parametric and model uncertainties within the EPCE framework leads to a robust and efficient paradigm for multilevel uncertainty propagation and PDF characterization in general optimal control problems.

Engineering↗

How Collective Phenomena Impact CO 2 Reactivity and Speciation in Different Media

CO 2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in supercritical CO 2 phase, where the conjugate acid/base equilibria proceed through different mechanisms and activation barriers. Furthermore, in spite of the apparent simplicity of the CO 2 + H 2 O reaction, the collective effect of different environments has drastic influence on the free energy profile. Enhanced sampling techniques and well-tailored collective variables provide a detailed picture of the enthalpic and entropic drivers underscoring the differences in the formation mechanism of carbonic acid in the gas, aqueous and supercritical CO 2 phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Projected network performance for next generation aerosol monitoring systems

Aerosol monitoring for radioactivity is a mature and proven technology. However, by improving key specifications of aerosol monitoring equipment, more samples per day can be collected and analyzed with the same minimum detectable concentrations as current systems. This work models hypothetical releases of 140 Ba and 131 I over a range of magnitudes corresponding to the inventory produced from the fission of about 100 g to 1 kiloton TNT-equivalent of 235 U. The releases occur over an entire year to incorporate the natural variability in atmospheric transport. Sampling equipment located at the 79 locations for radionuclide stations identified in the Comprehensive Nuclear-Test-Ban Treaty (CTBT) for the International Monitoring System are used to determine the detections of the individual releases. Alternative collection schemes in next generation equipment that collect 2, 3, or 4 samples per day, rather than the current 1 sample per day, would result in detections in many more samples at more stations with detections for a given release level. The authors posit that next generation equipment will result in increased network resilience to outages and improved source-location capability for lower yield source releases. The application of dual-detector and coincidence measurements to these systems would significantly boost sensitivity for some isotopes and would further enhance the monitoring capability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Soil Respiration Variability and Correlation Across a Wide Range of Temporal Scales

Abstract The high temporal variability of the soil‐to‐atmosphere CO 2 flux (soil respiration, R S ) has been studied at hourly to multiannual time scales but remains less well understood than R S spatial variability. How R S fluxes vary and are autocorrelated at various time lags has practical implications for sampling and more fundamentally for our understanding of its abiotic and biotic underlying mechanisms. We examined the variability, correlation, and sampling requirements of R S over a wide range of temporal scales in a temperate deciduous forest in eastern Maryland, USA, using both automated (temporally continuous, N = 30,036 over 10 months) and survey (spatially diverse, temporally sparse, N = 1,912 over 17 months) data. Data from a global R S database were also used to examine interannual variability in comparable forests. The coefficient of variability of successive measurements generally varied from the minute (median coefficient of variation 16%) to hourly and daily (11–12%) time scales. Successive R S values measured at a given collar exhibited a strong hour‐to‐hour correlation ( r = 0.931) and a moderate correlation at a 2‐hr lag (0.289); day‐to‐day (i.e., 24 hr lag) hourly observations were uncorrelated. Daily R S means were well correlated at a 1‐day lag ( r = 0.856) but not at any further time lag. In a linear mixed‐effects model predicting R S , soil temperature and moisture exerted consistently strong effects regardless of time scale, and model coefficient of variability was generally high (>80%). These results provide new opportunities to explore the drivers and variability of R S fluxes, quantify sampling requirements, and improve error propagation.

Bond‐Lamberty, Ben↗