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DOE OSTI2023

Modeling suggests that virion production cycles within individual cells is key to understanding acute hepatitis B virus infection kinetics

Hepatitis B virus (HBV) infection kinetics in immunodeficient mice reconstituted with humanized livers from inoculation to steady state is highly dynamic despite the absence of an adaptive immune response. To recapitulate the multiphasic viral kinetic patterns, we developed an agent-based model that includes intracellular virion production cycles reflecting the cyclic nature of each individual virus lifecycle. The model fits the data well predicting an increase in production cycles initially starting with a long production cycle of 1 virion per 20 hours that gradually reaches 1 virion per hour after approximately 3–4 days before virion production increases dramatically to reach to a steady state rate of 4 virions per hour per cell. Together, modeling suggests that it is the cyclic nature of the virus lifecycle combined with an initial slow but increasing rate of HBV production from each cell that plays a role in generating the observed multiphasic HBV kinetic patterns in humanized mice.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Recalibration of the Mars Science Laboratory ChemCam instrument with an expanded geochemical database

The ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) instrument onboard the Mars Science Laboratory (MSL) rover Curiosity has obtained > 300,000 spectra of rock and soil analysis targets since landing at Gale Crater in 2012, and the spectra represent perhaps the largest publicly-available LIBS datasets. The compositions of the major elements, reported as oxides, have been re-calibrated using a laboratory LIBS instrument, Mars-like atmospheric conditions, and a much larger set of standards (408) that span a wider compositional range than previously employed. The new calibration uses a combination of partial least squares (PLS1) and Independent Component Analysis (ICA) algorithms, together with a calibration transfer matrix to minimize differences between the conditions under which the standards were analyzed in the laboratory and the conditions on Mars. While the previous model provided good results in the compositional range near the average Mars surface composition, the new model fits the extreme compositions far better. Examples are given for plagioclase feldspars, where silicon was previously significantly over-estimated, and for calcium-sulfate veins, where silicon compositions near zero were inaccurate. Here, the uncertainties of major element abundances are described as a function of the abundances, and are overall significantly lower than the previous model, enabling important new geochemical interpretations of the data.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Modeling backgrounds for the majorana demonstrator

The MAJORANA DEMONSTRATOR is a neutrinoless double-beta decay (0?ß ß ) experiment containing ~30 kg of p-type point contact germanium detectors enriched to 88% in 76Ge and ~14 kg of natural germanium detectors. The detectors are housed in two electroformed copper cryostats and surrounded by a graded passive shield with active muon veto. An extensive radioassay campaign was performed prior to installation to insure the use of ultra-clean materials. The DEMONSTRATOR achieved one of the lowest background rates in the region of the 0?ß ß Q-value, 15.7 ± 1.4 cts/(FWHM t y) from the low-background configuration spanning most of the 64.5 kg-yr active exposure. Nevertheless this background rate is a factor of five higher than the projected background rate. This discrepancy arises from an excess of events from the 232Th decay chain. Background model fits aim to understand this deviation from assay-based projections, potentially determine the source(s) of observed backgrounds, and allow a precision measurement of the two-neutrino double-beta decay half-life. The fits agree with earlier simulation studies, which indicate the origin of the 232Th excess is not from a near-detector component and have informed design decisions for the next-generation LEGEND experiment. Recent findings have narrowed the suspected locations for the excess activity, motivating a final simulation and assay campaign to complete the background model.

Haufe, Christopher R.↗

NASA NTRS1975

Refinement and validation of two digital Microwave Landing System (MLS) theoretical models

Two digital microwave landing system theoretical models are considered which are generic models for the Doppler and scanning-beam frequency reference versions of the MLS. These models represent errors resulting from both system noise and discrete multipath. The data used for the validation effort were obtained from the Texas Instrument conventional scanning beam and the Hazeltine Doppler feasibility hardware versions of the MLS. Topics discussed include tape read software, time history plots, computation of power spectral density, smoothed power spectra, best-fit models, different equations for digital simulation, and discrete multipath errors.

Duff, W. G.↗

DOE OSTI2021

Unified model of short- and long-term HIV viral rebound for clinical trial planning

Antiretroviral therapy (ART) effectively controls HIV infection, suppressing HIV viral loads. Typically suspension of therapy is rapidly followed by rebound of viral loads to high, pre-therapy levels. Indeed, a recent study showed that approximately 90% of treatment interruption study participants show viral rebound within at most a few months of therapy suspension, but the remaining 10%, showed viral rebound some months, or years, after ART suspension. Some may even never rebound. We investigate and compare branching process models aimed at gaining insight into these viral dynamics. Specifically, we provide a theory that explains both short- and long-term viral rebounds, and post-treatment control, via a multitype branching process with time-inhomogeneous rates, validated with data from Li et al. We discuss the associated biological interpretation and implications of our best-fit model. To test the effectiveness of an experimental intervention in delaying or preventing rebound, the standard practice is to suspend therapy and monitor the study participants for rebound. We close with a discussion of an important application of our modelling in the design of such clinical trials.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

An Accelerated Creep Testing Program For Nickel Based Superalloys

In order to improve the energy production within the United States, new materials are developed with the goal of increased functionality. These materials are required to perform at extreme pressures and temperatures (up to and beyond 200MPa and 650â??) as well as be sustainable beyond 105 hours. Before developing these materials into components for power generation, mechanical testing is required to better understand the behavior of these materials at various loads and temperatures. The longest of these tests is the conventional creep test which is a real time test that can beyond 105 hours depending on service conditions. Hundreds of specimens must be tested before being approved for use in power generation, but it is extremely difficult to rapidly qualify when each material is required to exceed 105 hours making testing through conventional means unfeasible. While others have designed accelerated testing methods to help qualify materials, many of these experiments use an empirical approach that requires test data to fit already existing creep data. In this study, an accelerated creep test called the stepped isostress method (SSM) is then applied to wrought Inconel 718 (IN 718) specimens. A test matrix is designed using deformation mechanism maps, time-temperature-transformation diagrams, and time-temperature-precipitation diagrams, in order to ensure that microstructurally, the accelerated creep tests fail similarly to the conventional creep tests. The data from the stepped isostress method is then applied to the McVetty and Sin-hyperbolic (Sinh) constitutive models in order to generate a creep master curve. The results from the model fits are then compared to the conventional creep data done from experiments as well as from the NIMS database for Inconel 718. Optical microscopy and scanning electron microscopy are used to compare the evolution of the microstructure from the conventional creep and accelerated creep tests. It is found that using the Sinh model on the accelerated creep data provides reasonable creep rupture predictions when compared to the scatter band of creep tests. It was also observed that the microstructural evolution between the SSM experiments and creep tests were very similar in terms of the volume fraction of precipitates and phases.

Mach, Robert↗

DOE OSTI2023

Hierarchical Model Reduction Driven by Machine Learning for Parametric Advection-Diffusion-Reaction Problems in the Presence of Noisy Data

Abstract We propose a new approach to generate a reliable reduced model for a parametric elliptic problem, in the presence of noisy data. The reference model reduction procedure is the directional HiPOD method, which combines Hierarchical Model reduction with a standard Proper Orthogonal Decomposition, according to an offline/online paradigm. In this paper we show that directional HiPOD looses in terms of accuracy when problem data are affected by noise. This is due to the interpolation driving the online phase, since it replicates, by definition, the noise trend. To overcome this limit, we replace interpolation with Machine Learning fitting models which better discriminate relevant physical features in the data from irrelevant unstructured noise. The numerical assessment, although preliminary, confirms the potentialities of the new approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Feeling the Pull: A Study of Natural Galactic Accelerometers. II. Kinematics and Mass of the Delicate Stellar Stream of the Palomar 5 Globular Cluster

We present two spectroscopic surveys of the tidal stellar stream of the Palomar 5 globular cluster undertaken with the VLT/FLAMES and AAT/AAOmega instruments. We use these data in conjunction with photometric data presented in the previous contribution in this series to classify the survey stars in terms of their probability of belonging to the Palomar 5 stellar stream. We find that high-probability candidates are only found in a very narrow spatial interval surrounding the locus of the stream on the sky. PanSTARRS RR Lyrae stars in this region of the sky are also distributed in a similar manner. The absence of significant “fanning” of this stellar stream confirms that Palomar 5 does not follow a chaotic orbit. Previous studies have found that Palomar 5 is largely devoid of low-mass stars, and we show that this is true also of the stellar populations along the trailing arm out to 6{sup ∘}. Within this region, which contains 73% of the detected stars, the population is statistically identical to the core, implying that the ejection of the low-mass stars occurred before the formation of the stream. We also present an updated structural model fit to the bound remnant, which yields a total mass of 4297±98M{sub ⊙} and a tidal radius 0.145±0.009 kpc. We estimate the mass of the observed system including the stream to be 12,200 ± 400 M {sub ⊙}, and the initial mass to have been ∼47,000 ± 1500 M {sub ⊙}. These observational constraints will be employed in our next study to model the dynamics of the system in detail.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1995

The Corona of the Young Solar Analog EK Draconis

First coronal microwave and new soft X-ray observations of the very active, near-Zero-Age Main-Sequence (ZAMS) dGOe star EK Dra = HD 129333 show that this analog of the young Sun is more luminous in both emissions than most single M-dwarf flare stars. Variations in the 8.4 GHz flux include modulation with the optically determined rotation period of 2.7 days. This result points to a non-uniform filling of the corona with energetic electrons due to an incomplete coverage of the surface with active regions and a source volume that is not concentric with the star. The radio luminosity varying between log L(sub R) = 13.6 and 14.6 (L(sub R) in erg/s/Hz) shows evidence for unpolarized gyrosynchrotron flares, while strongly polarized flares were absent during the observations. This star is the first young, truly solar-like main sequence G star discovered in microwaves. Having just arrived on the main sequence, it conclusively proves that young, solar-like G stars can maintain very high levels of radio emission after their T Tau phase. The X-ray observations were obtained from the ROSAT All-Sky Survey (RASS). The average X-ray luminosity amounts to log L(sub x) = 29.9 (L(sub x) in erg/s). A Raymond-Smith type plasma model fit yields two plasma components at temperatures of 1.9 and 10 MK, with volume emission measures of 1.2 and 2.5 x 10 (exp 52)/cu cm, respectively. The X-ray light curve is significantly variable, with the photon count rate from the cooler plasma being strongly modulated by the rotation period; the emission from the hotter plasma is only weakly variable. Modeling of the source distribution in the stellar corona yields electron densities of the order of 4 x 10(exp 10)/cu cm or higher for the cool plasma component. It indicates that a considerable portion of EK Dra's high X-ray luminosity is due to high-density plasma rather than large emission volume. Parameters for an X-ray flare indicate an electron density of 1.75 x 10(exp 11)/cu cm and a source height of (1-2) x 10(exp 10) cm, compatible with a few times the scale height of the cooler plasma component.

Gudel, M.↗

DOE OSTI2022

Oxidation kinetics of SPS-densified U 3 Si 2 fuels—Microstructure impact

Here, U 3 Si 2 is a potential candidate for accident tolerant fuels because of its high uranium density and excellent thermal conductivity in comparison to UO 2 . However, U 3 Si 2 suffers from oxidation, steam corrosion, and subsequent disintegration/pulverization. The detailed investigation of kinetics that incorporates fundamental treatment of oxidation of U 3 Si 2 is scarcely reported, and the oxidation mechanisms have not been fully elucidated. In this paper, the oxidation behavior of microcrystalline (mc - ) and nanocrystalline (nc - ) U 3 Si 2 have been systematically investigated using a thermogravimetric analysis (TGA) apparatus through a series of isothermal and non-isothermal kinetic studies. The isothermal kinetic study with a model-fitting approach indicates oxidation activation energy of 85 kJ/mol for dense mc - U 3 Si 2 and 96.4 kJ/mol for nc - U 3 Si 2 pellets, while the isoconversional approach leads to an activation energy in the range of 70–85 kJ/mol for mc - U 3 Si 2 and 75–86 kJ/mol for nc - U 3 Si 2 with three most common model-free methods, including Kissinger–Akahira–Sunose, Flynn–Wall–Ozawa, and Friedman methods. The derivation of oxidation activation energies using both isothermal and isoconversional methods highlights the approach to evaluate the oxidation resistance of nuclear materials using TGA quantitatively and makes it possible to compare among various nuclear fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2023

A computationally efficient statistically downscaled 100 m resolution Greenland product from the regional climate model MAR

The Greenland Ice Sheet (GrIS) has been contributing directly to sea level rise, and this contribution is projected to accelerate over the next decades. A crucial tool for studying the evolution of surface mass loss (e.g., surface mass balance, SMB) consists of regional climate models (RCMs), which can provide current estimates and future projections of sea level rise associated with such losses. However, one of the main limitations of RCMs is the relatively coarse horizontal spatial resolution at which outputs are currently generated. Here, we report results concerning the statistical downscaling of the SMB modeled by the Modèle Atmosphérique Régional (MAR) RCM from the original spatial resolution of 6 km to 100 m building on the relationship between elevation and mass losses in Greenland. To this goal, we developed a geospatial framework that allows the parallelization of the downscaling process, a crucial aspect to increase the computational efficiency of the algorithm. Using the results obtained in the case of the SMB, surface and air temperature are assessed through the comparison of the modeled outputs with in situ and satellite measurement. The downscaled products show a considerable improvement in the case of the downscaled product with respect to the original coarse output, with the coefficient of determination (R 2 ) increasing from 0.868 for the original MAR output to 0.935 for the SMB downscaled product. Moreover, the value of the slope and intercept of the linear regression fitting modeled and measured SMB values shifts from 0.865 for the original MAR to 1.015 for the downscaled product in the case of the slope and from the value −235 mm w.e. yr -1 (original) to −57 mm w.e. yr -1 (downscaled) in the case of the intercept, considerably improving upon results previously published in the literature.

Greenland Ice Sheet↗

DOE OSTI2026

Calibration-free analysis of Li isotope ratios using laser ablation and laser absorption spectroscopy

We introduce a rapid, calibration-free, all-optical method for high-precision lithium isotope ratio measurements in solid materials using laser ablation combined with tunable laser absorption spectroscopy. A new asynchronous acquisition method is used to acquire time-resolved, high-resolution spectra of the 6Li and 7Li D1 and D2 transitions near 671 nm. Isotope ratios and atomic column densities are extracted from measured spectra via a physics-based fitting model including hyperfine structure. Under 1 Torr air, spectra recorded = 0.75 ms after plasma onset exhibit narrow linewidths corresponding to Doppler temperatures = 400 K, enabling resolution of the isotope peaks with high signal-to-noise ratios. Analysis of LiAlO2 samples with varying 6Li:7Li ratios demonstrates isotopic precisions of 0.6–1.7% for spectra acquired in 30 s. Isotope ratios determined from the spectral fits show accuracy within –0.3% to –1.7% of reference ICP-MS measurements without requiring calibration to external standards. By eliminating sample preparation and enabling spatially resolved isotopic mapping, this method offers a rapid analysis approach to lithium isotope determination in solid materials relevant to nuclear energy, safeguards, and geochemistry.

Phillips, Mark C.↗

DOE OSTI2023

Real-time infrared spectroscopy coupled with blind source separation for nuclear waste process monitoring

On-line infrared absorbance spectroscopy enables rapid measurement of solution-phase molecular species. Many spectra-to-concentration models exist for spectral data, with some models able to handle overlapping spectral bands and nonlinearities. However, model accuracy is limited by the quality of training data used in model fitting. The process spectra of nuclear waste simulants at the Savannah River Site display incongruity between training and process spectra; the glycolate spectral signature in the training data does not match the glycolate signature in Savannah River National Laboratory process data. A novel blind source separation algorithm is proposed that preprocesses spectral data so that process spectra more closely resemble training spectra, thereby improving model quantification accuracy when unexpected sources of variation appear in process spectra. The novel blind source separation preprocessing algorithm is shown to improve nitrate quantification from an R 2 of 0.934 to 0.988 and from 0.267 to 0.978 in two instances analyzing nuclear waste simulants from the Slurry Receipt Adjustment Tank and Slurry Mix Evaporator cycle at the Savannah River Site.

Crouse, Steven H.↗

NASA NTRS1994

Detection of the SO2 atmosphere on Io with the Hubble Space Telescope

Observations of the trailing hemisphere of Io made with the Faint Object Spectrograph of the Hubble Space Telescope (HST) in March 1992 have resulted in the first detection of atmospheric SO2 absorption bands in the ultraviolet. These observations represent only the third positive means of detection of what is widely believed to be Io's primary atmospheric constituent. Below approximately 2130 A the geometric albedo of the satellite is dominated by SO2 gas absorption band signatures, which have been analyzed using models that include the effects of optical thickness, temperature, and spatial distribution. The disk-intergrated HST data cannot resolve the spatial distribution, but it is possible to define basic properties and set constraints on the atmosphere at the time of the observations. Hemispheric atmospheres with average column density N = 6 - 10 x 10(exp 15)/sq sm and T(gas) = 110 - 500 K fit the data, with preference for temperatures of approximately 200 - 250 K. Better fits are found as the atmosphere is spatially confined, with a limit of approximately 8% hemispheric areal coverage and N approximately equal to 3 x 10(exp 17)/sq cm with colder 110 - 250 K temepratures. A dense (N greater than or equal to 10(exp 16)/sq cm), localized component of SO2 gas, such as that possibly associated with active volcanoes, can generate the observed spectral constrast only when the atmosphere is cold (110 K) and an extended component such as Pele is included. The combination of a dense, localized atmosphere with a tenuous component (N less than 10(exp 16)/sq cm, either patchy or extended) also fits the data. In all cases the best fit models imply a disk-averaged column density larger than exospheric but approximately 10 - 30 times less than the previous upper limit from near-UV observations.

Ballester, G. E.↗

DOE OSTI2014

Planck 2013 results. XXI. Power spectrum and high-order statistics of the Planck all-sky Compton parameter map

We have constructed the first all-sky map of the thermal Sunyaev-Zeldovich (tSZ) effect by applying specifically tailored component separation algorithms to the 100 to 857 GHz frequency channel maps from the Planck survey. This map shows an obvious galaxy cluster tSZ signal that is well matched with blindly detected clusters in the Planck SZ catalogue. To characterize the signal in the tSZ map we have computed its angular power spectrum. At large angular scales (&ell; < 60), the major foreground contaminant is the diffuse thermal dust emission. At small angular scales (&ell; > 500) the clustered cosmic infrared background and residual point sources are the major contaminants. These foregrounds are carefully modelled and subtracted. We thus measure the tSZ power spectrum over angular scales 0.17° ≲ θ ≲ 3.0° that were previously unexplored. The measured tSZ power spectrum is consistent with that expected from the Planck catalogue of SZ sources, with clear evidence of additional signal from unresolved clusters and, potentially, diffuse warm baryons. Marginalized band-powers of the Planck tSZ power spectrum and the best-fit model are given. The non-Gaussianity of the Compton parameter map is further characterized by computing its 1D probability distribution function and its bispectrum. The measured tSZ power spectrum and high order statistics are used to place constraints on σ 8 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Analysis of co-spatial UV-optical HST/STIS spectra of planetary nebula NGC 3242

This project sought to consider two important aspects of the planetary nebula NGC 3242 using new long-slit HST/STIS spectra. First, we investigated whether this object is chemically homogeneous by spatially dividing the slit into different regions and calculating the abundances of each region. The major result is that the elements of He, C, O, and Ne are chemically homogeneous within uncertainties across the regions probed, implying that the stellar outflow was well-mixed. Second, we constrained the stellar properties using photoionization models computed by CLOUDY and tested the effects of three different density profiles on these parameters. The three profiles tested were a constant density profile, a Gaussian density profile, and a Gaussian with a power-law density profile. The temperature and luminosity were not affected significantly by the choice of density structure. The values for the stellar temperature and luminosity from our best-fit model are 89.7{sub −4.7}{sup +7.3} kK and log(L/L {sub ⊙}) = 3.36{sub −0.22}{sup +0.28}, respectively. Comparing to evolutionary models on an HR diagram, this corresponds to an initial and final mass of 0.95{sub −0.09}{sup +0.35}M{sub ⊙} and 0.56{sub −0.01}{sup +0.01}M{sub ⊙}, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

ON THE LAMPPOST MODEL OF ACCRETING BLACK HOLES

We study the lamppost model, in which the X-ray source in accreting black hole (BH) systems is located on the rotation axis close to the horizon. We point out a number of inconsistencies in the widely used lamppost model relxilllp, e.g., neglecting the redshift of the photons emitted by the lamppost that are directly observed. They appear to invalidate those model fitting results for which the source distances from the horizon are within several gravitational radii. Furthermore, if those results were correct, most of the photons produced in the lamppost would be trapped by the BH, and the luminosity generated in the source as measured at infinity would be much larger than that observed. This appears to be in conflict with the observed smooth state transitions between the hard and soft states of X-ray binaries. The required increase of the accretion rate and the associated efficiency reduction also present a problem for active galactic nuclei. Then, those models imply the luminosity measured in the local frame is much higher than that produced in the source and measured at infinity, due to the additional effects of time dilation and redshift, and the electron temperature is significantly higher than that observed. We show that these conditions imply that the fitted sources would be out of the e{sup ±} pair equilibrium. On the other hand, the above issues pose relatively minor problems for sources at large distances from the BH, where relxilllp can still be used.

79 ASTRONOMY AND ASTROPHYSICS↗