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DOE OSTI2019

Complex Sources and Impacts on Remediation and Monitoring Approaches

Remedy selection, implementation, and coordination with tank farm activities for adjacent waste sites need to be facilitated by a technically defensible description of sources and their relative strength and temporal contributions to groundwater contamination. Detailed data describing contaminant source releases are typically not available, so source locations are highly uncertain. Furthermore, data on sources and model parameters are not readily available through direct measurements. Instead, source data are often derived by extrapolation from a few direct and/or indirect measurements, while model parameters are commonly estimated using inverse modeling or calibration methods. Because the conceptual model of sources will influence the mass and timing of the flux of contaminants to groundwater, uncertainty in the source terms should be considered. Even though a best-fit model can often be identified, it may not be the best representation of the sources given the sparse, uncertain nature of the data used for estimating source terms. To support future feasibility studies, a systematic approach is needed for identifying remediation and monitoring activities appropriate under conditions of uncertainty. In this study, an integrated assessment of alternative conceptual model elements has been examined using the B-Complex site in the Hanford Central Plateau to demonstrate how multiple sources in a waste management complex can be described to identify their relative contributions to groundwater. The heterogeneous structure of the system is modeled based on available field information on the lithological data for both the vadose zone and aquifer. The approach includes a simulation assessment and linkages to site data, with an uncertainty analysis applied to evaluate the effects of source term uncertainty on contaminant mass flux to groundwater. An integrated assessment of alternative conceptual model elements was evaluated to identify how parameter uncertainty impacts both temporal and spatial uncertainties associated with vadose zone source terms. Modeling scenarios identify important characteristics of remediation target zones to provide context for how surface barriers, in situ remedies, and water-table treatment zones can be designed to account for source dynamics. Ramifications for remediation and monitoring are discussed within the context of the source term uncertainty. The described approach facilitates systematically addressing alternative conceptual model questions in relation to remediation and monitoring and supports the remedial investigation/ feasibility study process and the remediation strategy development for the Hanford Central Plateau.

Rockhold, Mark L.↗

DOE OSTI2019

Complex Sources and Impacts on Remediation and Monitoring Approaches - 19058

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Protostar mass functions in young clusters

In an improved model of protostar mass functions (PMFs), protostars gain mass from isothermal cores in turbulent clumps. Their mass accretion rate is similar to Shu accretion at low mass and to reduced Bondi accretion at high mass. Accretion durations follow a simple expression in which higher-mass protostars accrete for longer times. These times are set by ejections, stellar feedback, and gravitational competition, which terminate accretion and reduce its efficiency. The mass scale is the mass of a critically stable isothermal core. In steady state, the PMF approaches a power law at high mass because of competition between clump accretion and accretion stopping. The power law exponent is the ratio of the timescales of accretion and accretion stopping. The protostar luminosity function (PLF) peaks near 1 L {sub ☉} because of inefficient accretion of core gas. Models fit observed PLFs in four large embedded clusters. These indicate that their underlying PMFs may be top-heavy compared with the initial mass function, depending on the protostar radius model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The Pantheon+ Analysis: Forward Modeling the Dust and Intrinsic Color Distributions of Type Ia Supernovae, and Quantifying Their Impact on Cosmological Inferences

Abstract Recent studies have shown that the observed color distributions of Type Ia supernovae (SNe Ia) can be well described by a combination of a dust distribution and an intrinsic color distribution. Using the Pantheon+ sample of 1701 SN Ia, we apply a new forward-modeling fitting method (Dust2Dust) to measure the parent dust and color distributions, including their dependence on host-galaxy mass. At each fit step, the SN Ia selection efficiency is determined from a large simulated sample that is reweighted to reflect the proposed distributions. We use five separate metrics to describe the goodness of fit: distribution of fitted light-curve color c , cosmological residual trends with c , cosmological residual scatter with c , fitted color–luminosity relationship β SALT2 , and intrinsic scatter σ int . We present the results and the uncertainty in 12-dimensional space. Furthermore, we measure that the uncertainty on this modeling propagates to an upper threshold uncertainty in the equation of state of dark energy w of 0.014(1) for the Pantheon+ cosmology analysis and contributes negligible uncertainty to the Hubble constant H 0 . The Dust2Dust code is made publicly available at https://github.com/djbrout/dustdriver .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

SEC ‐ SAXS / MC Ensemble Structural Studies of the Microtubule Binding Protein Cdt1 Show Monomeric, Folded‐Over Conformations

ABSTRACT Cdt1 is a mixed folded protein critical for DNA replication licensing and it also has a “moonlighting” role at the kinetochore via direct binding to microtubules and the Ndc80 complex. However, it is unknown how the structure and conformations of Cdt1 could allow it to participate in these multiple, unique sets of protein complexes. While robust methods exist to study entirely folded or unfolded proteins, structure–function studies of combined, mixed folded/disordered proteins remain challenging. In this work, we employ orthogonal biophysical and computational techniques to provide structural characterization of mitosis‐competent human Cdt1. Thermal stability analyses shows that both folded winged helix domains1 are unstable. CD and NMR show that the N‐terminal and linker regions are intrinsically disordered. DLS shows that Cdt1 is monomeric and polydisperse, while SEC‐MALS confirms that it is monomeric at high concentrations, but without any apparent inter‐molecular self‐association. SEC‐SAXS enabled computational modeling of the protein structures. Using the program SASSIE, we performed rigid body Monte Carlo simulations to generate a conformational ensemble of structures. We observe that neither fully extended nor extremely compact Cdt1 conformations are consistent with SAXS. The best‐fit models have the N‐terminal and linker disordered regions extended into the solution and the two folded domains close to each other in apparent “folded over” conformations. We hypothesize the best‐fit Cdt1 conformations could be consistent with a function as a scaffold protein that may be sterically blocked without binding partners. Our study also provides a template for combining experimental and computational techniques to study mixed‐folded proteins.

Cell Biology↗

DOE OSTI2025

Generating multi-scale Li-ion battery cathode particles with radial grain architectures using stereological generative adversarial networks

Abstract Understanding structure-property relationships of Li-ion battery cathodes is crucial for optimizing rate-performance and cycle-life resilience. However, correlating the morphology of cathode particles, such as in LiNi0.8Mn0.1Co0.1O2 (NMC811), and their inner grain architecture with electrode performance is challenging, particularly, due to the significant length-scale difference between grain and particle sizes. Experimentally, it is not feasible to image such a high number of particles with full granular detail. A second challenge is that sufficiently high-resolution 3D imaging techniques remain expensive and are sparsely available at research institutions. Here, we present a stereological generative adversarial network-based model fitting approach to tackle this, that generates representative 3D information from 2D data, enabling characterization of materials in 3D using cost-effective 2D data. Once calibrated, this multi-scale model can rapidly generate virtual cathode particles that are statistically similar to experimental data, and thus is suitable for virtual characterization and materials testing through numerical simulations. A large dataset of simulated particles with inner grain architecture has been made publicly available.

25 ENERGY STORAGE↗

DOE OSTI2015

Hubble Space Telescope near-ultraviolet spectroscopy of bright CEMP-s stars

We present an elemental-abundance analysis, in the near-ultraviolet (NUV) spectral range, for the bright carbon-enhanced metal-poor (CEMP) stars HD 196944 (V=8.40, [Fe/H] = −2.41) and HD 201626 (V=8.16, [Fe/H] = −1.51), based on data acquired with the Space Telescope Imaging Spectrograph (STIS) on the Hubble Space Telescope. Both of these stars belong to the sub-class CEMP-s, and exhibit clear over-abundances of heavy elements associated with production by the slow neutron-capture process. HD 196944 has been well-studied in the optical region, but we add abundance results for six species (Ge, Nb, Mo, Lu, Pt, and Au) that are only accessible in the NUV. In addition, we provide the first determination of its orbital period, P = 1325 days. HD 201626 has only a limited number of abundance results based on previous optical work—here we add five new species from the NUV, including Pb. We compare these results with models of binary-system evolution and s-process element production in stars on the asymptotic giant branch, with the goal of explaining their origin and evolution. Our best-fitting models for HD 196944 (M{sub 1,i}=0.9M{sub ⊙}, M{sub 2,i}=0.86M{sub ⊙}, for [Fe/H] = −2.2), and HD 201626 (M{sub 1,i}=0.9M{sub ⊙}, M{sub 2,i}=0.76M{sub ⊙}, for [Fe/H] = −2.2; M{sub 1,i}=1.6M{sub ⊙}, M{sub 2,i}=0.59M{sub ⊙}, for [Fe/H] = −1.5) are consistent with the current accepted scenario for the formation of CEMP-s stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Review of PBX 9502 Pop Plot data

Pop plot data (distance of run and time to detonation as a function of shock pressure) is a simple characterization of shock initiation of a high explosive. It is used, along with other data, to calibrate reactive burn models. For the insensitive TATB based explosive PBX 9502, there are data at 5 initial temperatures (77 K, -55 C, 23 C, 76 C, 130 C) and for several lots. Here we review the dependence of the Pop plot on temperature and the variation with lot. There is a significant increase in shock sensitivity with temperature.Since the Pop plot is important for modeling, fit parameters are interpolated to cover the temperature range –55 < T < 76 C. The scatter in the data and variation with lot is important for assessing the accuracy to which a model can be calibrated.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2016

Investigation of SiPM physics parameters down to cryogenic temperatures and for a bio-medical application

Silicon PhotoMultiplier (SiPM) detector has become a suitable visible light/photon detector for many applications like high energy physics and neutrino experiments, fluorescence detection, bio-photonics and medical imaging. The first part of my thesis was oriented to the studies of SiPM physics parameters as a function of temperature. Particularly, recent KETEK devices (year 2015) with different technological characteristics like p/n and n/p junctions, with and without trench technology, and different widths of epitaxial layer were studied in the temperature range from 308.15 K (+35°C) down to 238.15 K (-35°C). In addition, the Hamamatsu devices from 2011 production run as well as new devices from 2015 year, with improved technological characteristics inducing a reduced noise, were investigated in a wider temperature range from 318.15 K (+45°C) down to 98.15 K (-175°C). For these purposes, I participated to the design, installation, commissioning and calibration of a cryogenic experimental setup dedicated to electrical, optical and temperature studies of SiPM devices. Also, I have developed an automatic analysis procedure able to handle in a short time an impressive quantity of experimental data (i.e. tens of Gb/device) and to give a precise and fast information on main SiPM parameters and their temperature dependence. I have also developed a physical modeldescribing the DC I-V curves of SiPM detectors at different temperatures. The proposed model fits well the shape of IV curve in a very large currents range from 10⁻¹² A up to 10⁻⁵ A over the full working range of various devices. Consequently, the IV model can be used as a simple and fast method for determination of SiPM parameters like breakdown voltage VBD, the shape of Geiger triggering probability PGeiger as a function of Vbias as well as the Vbias working range. The comparison of these parameters with those calculated from AC measurements and analyzed by the automatic procedure showed a good agreement. The second part of my thesis was oriented to the study of SiPM devices and their physical parameters required to build a prototype of betasensitive intracerebral probe. Such probe is dedicated to measure the local concentration of radiolabeled molecules on awake and freely moving animal and to study new animal models of human disorders (neurodegenerative diseases, tumor growth, and neuropsychiatric disorders). It is composed of small size, low-noise SiPM device coupled to a scintillating fiber and readout by a dedicated miniaturized low-power consumption electronics. Three SiPM devices have been chosen as the most adapted for our application: two small KETEK devices of 0.5×0.5 mm² size (with and without optical trenches, specially developed by KETEK to fulfill our requirements) and a standard Hamamatsu device of 1.3×1.3 mm² size, all devices having 50 × 50 μm² μcell size. For each SiPM the gain G, dark count rate DCR and beta sensitivity were measured as a function of Vbias and temperature. The obtained results showed that the small field of view and newly developed structure of the KETEK devices allow a large decrease of the dark count rate DCR. However, this small field of view also leads to a reduced light collection due to the thickness of the epoxy protection resin on top of the SiPM and the acceptance angle of the fiber. Since the beta sensitivity represents a tradeoff between photon detection efficiency PDE and dark count rate DCR, KETEK SiPMs exhibit similar performances in comparison with the Hamamatsu device. Preliminary results demonstrate that the beta sensitivity of KETEK devices can be significantly improved by using focusing lens between the scintillating fiber and the SiPM or by reducing the thickness of its epoxy protection resin.

Nagai, Andrii↗

DOE OSTI2012

Varying alpha and cosmic acceleration in Brans-Dicke-BSBM theory: stability analysis and observational tests

By integration of generalized BSBM and Brans-Dicke cosmological models, in this article, we investigate the theoretical framework of fine structure constant variation and current cosmic acceleration. We first develop a mathematical formalism to analyse the stability of the model. By employing observational data to constrain the model parameters, phase space is performed and the attractor solutions of the model are detected. We then examine the model against observational data such as observational Hubble parameter dataset and quasar absorption spectra. The results confirm current universe acceleration and also predicts fine structure constant variation. Furthermore, extrapolation of the best fitted model in high redshift (z > 15) illustrates a significantly larger variation of fine structure constant in earlier epoch of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

An Indication of Anisotropy in Arrival Directions of Ultra-high-energy Cosmic Rays through Comparison to the Flux Pattern of Extragalactic Gamma-Ray Sources

A new analysis of the dataset from the Pierre Auger Observatory provides evidence for anisotropy in the arrival directions of ultra-high-energy cosmic rays on an intermediate angular scale, which is indicative of excess arrivals from strong, nearby sources. The data consist of 5514 events above 20 EeV with zenith angles up to 80 deg recorded before 2017 April 30. Sky models have been created for two distinct populations of extragalactic gamma-ray emitters: active galactic nuclei from the second catalog of hard Fermi-LAT sources (2FHL) and starburst galaxies from a sample that was examined with Fermi-LAT. Flux-limited samples, which include all types of galaxies from the Swift-BAT and 2MASS surveys, have been investigated for comparison. The sky model of cosmic-ray density constructed using each catalog has two free parameters, the fraction of events correlating with astrophysical objects and an angular scale characterizing the clustering of cosmic rays around extragalactic sources. A maximum-likelihood ratio test is used to evaluate the best values of these parameters and to quantify the strength of each model by contrast with isotropy. It is found that the starburst model fits the data better than the hypothesis of isotropy with a statistical significance of 4.0 sigma, the highest value of the test statistic being for energies above 39 EeV. The three alternative models are favored against isotropy with 2.7-3.2 sigma significance. The origin of the indicated deviation from isotropy is examined and prospects for more sensitive future studies are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Data synthesis in the Community Land Model for ecosystem simulation

Not Available

He, Hongsheng↗

DOE OSTI2017

Quantitative assessment of soil CO 2 concentration and stable carbon isotope for leakage detection at geological carbon sequestration sites

This paper presents a quantitative method to evaluate CO 2 concentration ([CO 2 ]) and stable carbon isotope ratio (δ 13 C) as indicators for leakage detection at a geological carbon sequestration site by combining use of field release tests and a numerical modeling approach. A numerical model was developed to simulate CO 2 dynamics by considering diffusion, dissolution in soil water, and soil respiration. The numerical model fits the background dynamics of [CO 2 ] (360 to 550 ppm) and δ 13 C (-16‰ to -6‰) well and reproduces fairly the overall trend observed during the CO 2 release test. The model was further applied to assess detection probability (DP) of [CO 2 ] and δ 13 C for leakage detection in terms of various factors, such as CO 2 leakage rate, background variations, δ 13 C of the CO 2 leaked, and the threshold value of signal-to-noise ratio. Modeling results suggest that δ 13 C may have a higher DP than [CO 2 ]. This study also shows that DP of δ 13 C for the IEA Weyburn project is close to 0, implying δ 13 C is inappropriate to be an indicator for CO 2 leakage at the site. Finally, the quantitative method developed can also be used to design a monitoring plan or strategy in a near-surface environment for geological carbon sequestration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Barium stars as tracers of s -process nucleosynthesis in AGB stars: II. Using machine learning techniques on 169 stars

Barium (Ba) stars are characterised by an abundance of heavy elements made by the slow neutron capture process (s-process). This peculiar observed signature is due to the mass transfer from a stellar companion, bound in a binary stellar system, to the Ba star observed today. The signature is created when the stellar companion is an asymptotic giant branch (AGB) star. We aim to analyse the abundance pattern of 169 Ba stars using machine learning techniques and the AGB final surface abundances predicted by the FRUITY and Monash stellar models. We developed machine learning algorithms that use the abundance pattern of Ba stars as input to classify the initial mass and metallicity of each Ba star’s companion star using stellar model predictions. We used two algorithms. The first exploits neural networks to recognise patterns, and the second is a nearest-neighbour algorithm that focuses on finding the AGB model that predicts the final surface abundances closest to the observed Ba star values. In the second algorithm, we included the error bars and observational uncertainties in order to find the best-fit model. The classification process was based on the abundances of Fe, Rb, Sr, Zr, Ru, Nd, Ce, Sm, and Eu. We selected these elements by systematically removing s-process elements from our AGB model abundance distributions and identifying the elements whose removal had the biggest positive effect on the classification. We excluded Nb, Y, Mo, and La. Our final classification combined the output of both algorithms to identify an initial mass and metallicity range for each Ba star companion. With our analysis tools, we identified the main properties for 166 of the 169 Ba stars in the stellar sample. The classifications based on both stellar sets of AGB final abundances show similar distributions, with an average initial mass of M = 2.23 M ⊙ and 2.34 M ⊙ and an average [Fe/H] = –0.21 and –0.11, respectively. We investigated why the removal of Nb, Y, Mo, and La improves our classification and identified 43 stars for which the exclusion had the biggest effect. We found that these stars have statistically significant and different abundances for these elements compared to the other Ba stars in our sample. We discuss the possible reasons for these differences in the abundance patterns.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Neptune's Latitudinal Variations as Viewed with ALMA

We present spatially resolved millimeter maps of Neptune between 95 and 242 GHz taken with the Atacama Large Millimeter/submillimeter Array (ALMA) in 2016–2017. The millimeter weighting functions peak between 1 and 10 bar on Neptune, lying in between the altitudes probed at visible/infrared and centimeter wavelengths. Thus, these observations provide important constraints on the atmospheric structure and dynamics of Neptune. We identify seven well-resolved latitudinal bands of discrete brightness temperature variations, on the order of 0.5–3 K in all three observed ALMA spectral bands. We model Neptune’s brightness temperature using the radiative-transfer code Radio-BEAR and compare how various H{sub 2}S, CH{sub 4}, and ortho-/para-H{sub 2} abundance profiles can fit the observed temperature variations across the disk. We find that observed variations in brightness temperature with latitude can be explained by variations in the H{sub 2}S profile that range from sub- to supersaturations at altitudes above the 10 bar pressure level, while variations in CH{sub 4} improve the quality of fit near the equator. At the south polar cap, our best-fit model has a depleted deep atmospheric abundance of H{sub 2}S from 30 to only 1.5 times the protosolar value, while simultaneously depleting the CH{sub 4} abundance. This pattern of enhancement and depletion of condensible species is consistent with a global circulation structure where enriched air rises at the midlatitudes (32°–12°S) and north of the equator (2°–20°N), and dry air descends at the poles (90°–66°S) and just south of the equator (12°S–2°N). Our analysis finds more complex structure near the equator than accounted for in previous circulation models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

The luminosity and stellar mass functions of GRB host galaxies: Insight into the metallicity bias

Long-duration gamma-ray bursts (GRBs) are powerful probes of the star formation history of the universe, but the correlation between the two depends on the highly debated presence and strength of a metallicity bias. To investigate this correlation, we use a phenomenological model that successfully describes star formation rates, luminosities, and stellar masses of star-forming galaxies and apply it to GRB production. We predict the luminosities, stellar masses, and metallicities of host galaxies depending on the presence (or absence) of a metallicity bias. Our best-fitting model includes a moderate metallicity bias, broadly consistent with the large majority of the long-duration GRBs in metal-poor environments originating from a collapsar (probability ∼83%, with [0.74;0.91] range at 90% confidence level), but with a secondary contribution (∼17%) from a metal-independent production channel, such as binary evolution. Because of the mass–metallicity relation of galaxies, the maximum likelihood model predicts that the metal-independent channel becomes dominant at z≲2, where hosts have higher metallicities and collapsars are suppressed. This possibly explains why some studies find no clear evidence of a metal bias based on low-z samples. However, while metallicity predictions match observations well at high redshift (z≳2), there is tension with low-redshift observations, since a significant fraction of GRB hosts are predicted to have (near) solar metallicity. This is in contrast to observations, unless obscured, metal-rich hosts are preferentially missed in current data sets, and suggests that lower efficiencies of the metal-independent GRB channel might be preferred following a comprehensive fit that includes metallicity of GRB hosts from complete samples. Overall, we are able to clearly establish the presence of a metallicity bias for GRB production, but continued characterization of GRB host galaxies is needed to quantify its strength. Tabulated model predictions are available in electronic format.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Search for new phenomena in photon+jet events collected in proton--proton collisions at sqrt(s) = 8 TeV with the ATLAS detector

CERN-LHC. A model-independent search is made for the production of new resonances in photon + jet events using 20 fb^-1 of proton-proton LHC data recorded with the ATLAS detector in 2012 at a centre-of-mass energy of sqrt(s) = 8 TeV. The photon + jet mass distribution is compared to a background model fit from data; no significant deviation from the background-only hypothesis is found. Limits are set at 95% credibility level on generic Gaussian-shaped signals and two benchmark phenomena beyond the Standard Model: non-thermal quantum black holes and excited quarks. Non-thermal quantum black holes are excluded below masses of 4.6 TeV and excited quarks are excluded below masses of 3.5 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Toward Accurate Modeling of Galaxy Clustering on Small Scales: Constraining the Galaxy-halo Connection with Optimal Statistics

Applying halo models to analyze the small-scale clustering of galaxies is a proven method for characterizing the connection between galaxies and their host halos. Such works are often plagued by systematic errors or limited to clustering statistics that can be predicted analytically. In this work, we employ a numerical mock-based modeling procedure to examine the clustering of Sloan Digital Sky Survey DR7 galaxies. We apply a standard halo occupation distribution (HOD) model to dark matter only simulations with a ΛCDM cosmology. To constrain the theoreStical models, we utilize a combination of galaxy number density and selected scales of the projected correlation function, redshift-space correlation function, group multiplicity function, average group velocity dispersion, mark correlation function, and counts-in-cells statistics. We design an algorithm to choose an optimal combination of measurements that yields tight and accurate constraints on our model parameters. Compared to previous work using fewer clustering statistics, we find a significant improvement in the constraints on all parameters of our halo model for two different luminosity-threshold galaxy samples. Most interestingly, we obtain unprecedented high-precision constraints on the scatter in the relationship between galaxy luminosity and halo mass. However, our best-fit model results in significant tension (>4σ) for both samples, indicating the need to add second-order features to the standard HOD model. To guarantee the robustness of these results, we perform an extensive analysis of the systematic and statistical errors in our modeling procedure, including a first of its kind study of the sensitivity of our constraints to changes in the halo mass function due to baryonic physics.

79 ASTRONOMY AND ASTROPHYSICS↗