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DOE OSTI2022

Incremental Fermi Large Area Telescope Fourth Source Catalog

We present an incremental version (4FGL-DR3, for Data Release 3) of the fourth Fermi Large Area Telescope (LAT) catalog of γ-ray sources. Based on the first 12 years of science data in the energy range from 50 MeV to 1 TeV, it contains 6658 sources. The analysis improves on that used for the 4FGL catalog over eight years of data: more sources are fit with curved spectra, we introduce a more robust spectral parameterization for pulsars, and we extend the spectral points to 1 TeV. The spectral parameters, spectral energy distributions, and associations are updated for all sources. Light curves are rebuilt for all sources with 1 yr intervals (not 2 month intervals). Among the 5064 original 4FGL sources, 16 were deleted, 112 are formally below the detection threshold over 12 yr (but are kept in the list), while 74 are newly associated, 10 have an improved association, and seven associations were withdrawn. Pulsars are split explicitly between young and millisecond pulsars. Pulsars and binaries newly detected in LAT sources, as well as more than 100 newly classified blazars, are reported. We add three extended sources and 1607 new point sources, mostly just above the detection threshold, among which eight are considered identified, and 699 have a plausible counterpart at other wavelengths. We discuss the degree-scale residuals to the global sky model and clusters of soft unassociated point sources close to the Galactic plane, which are possibly related to limitations of the interstellar emission model and missing extended sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Methods and systems for diagnosis of failure mechanisms and for prediction of lifetime of metal batteries

Methods for diagnosing failure mechanisms and for predicting lifetime of metal batteries include monitoring rest voltage and Coulombic Efficiency over relatively few cycles to provide profiles that indicate, by the trends thereof, a particular failure mechanism (e.g., electrolyte depletion, loss of metal inventory, increased cell impedance). The methods also include cycling over relatively few cycles an anode-free cell, having the same cathode and electrolyte as the metal battery, but with a current collector instead of the anode. Discharge capacity is monitored and profiled, and a discharge capacity curve is fitted to the discharge capacity profile to discern a capacity retention per cycle. The lifetime of the metal battery is determined using the capacity retention per cycle discerned from the anode-free cell. Related systems include a metal-based battery and an anode-free cell or a battery cell reconfigurable between a metal-based and an anode-free cell.

Li, Bin↗

DOE OSTI2026

Modeling Marangoni Convection using a Velocity-Time Relationship

The Waste Treatment and Immobilization Plant (WTP) at the U.S. Department of Energy’s (DOE’s) Handford site is designed to treat 56 million gallons of radioactive waste through vitrification. The melting vessels physical and chemical integrity is essential to maintain, as failure has a high safety and financial penalty. Monofrax® K-3 refractory, the material widely used for the melting vessel, undergoes significant corrosion over time, concentrated at the triple-point junction between the gaseous atmosphere, refractory, and glass melt, producing a characteristic neck-like profile that significantly limits refractory service life. Accurate prediction of the corrosion within the melter can be used to prevent this and extend the lifetime of the melters. A computational fluid dynamics (CFD) model was previously developed, and predicted subsurface refractory corrosion, but failed to predict the neck-line profile observed experimentally. To address this limitation, the glass-melt meniscus geometry at the glass-refractory interface was estimated from experimentally measured neck profiles and wettability experiments. A curve was fitted to the neck profile to identify the triple point location, and the meniscus shape was characterized by a contact angle of 1°. A velocity profile accounting for Marangoni convection-driven corrosion was derived from the estimated meniscus geometry. Surface tension measurements from LORPM14R1 glasses of varying composition were coupled with K-3 coupon dissolution rates to establish a surface tension–time relationship. This analytical velocity-time model was integrated into the existing CFD framework to improve prediction of the neck corrosion profile. Work was done in a computational setting with national collaboration, resulting in professional development through presentational and technical writing growth.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Molecular Mass Growth Processes to Polycyclic Aromatic Hydrocarbons through Radical–Radical Reactions Exploiting Photoionization Reflectron Time-of-Flight Mass Spectrometry

Polycyclic aromatic hydrocarbons (PAHs) represent critical building blocks in molecular mass growth processes to carbonaceous nanoparticles, referred to as interstellar and circumstellar grains along with soot particles in astrophysical environments and combustion systems, respectively. Recent advancements on elucidating elementary steps to PAHs have utilized reactions of aromatic radicals, resonantly stabilized free radicals, and aliphatic radicals with closed shell hydrocarbons. However, the role of radical–radical reactions (RRRs) leading to PAHs has remained largely unexplored on the molecular level due to preceding experimental challenges in producing sufficiently high number densities of radical reactants for isomer-selective detection of products from bimolecular and termolecular reactions. This Account offers the latest developments in our knowledge on the mechanisms and pathways to PAHs via RRRs probed in a chemical microreactor at temperatures as high as 1600 K. Product preservation in a molecular beam coupled with synchrotron vacuum ultraviolet photoionization reflectron time-of-flight mass spectrometry and photoelectron photoion coincidence spectroscopy enabled isomer-selective detection of PAHs of up to three rings by their photoionization efficiency curves, which were fit with a linear combination of reference curves for identification. Experiments were combined with computational fluid dynamics modeling of the physicochemical processes in the microreactor, as well as high-level electronic structure calculations to reveal the reaction pathways of each system. Six distinct reaction mechanisms were discovered in this work: propargyl addition─benzannulation (PABA), methyl addition─ring expansion (MARE), cyclopentadienyl addition─naphthylization (CPAN), fulvenallenyl addition─cyclization─aromatization (FACA), benzyl addition─aromatization (BAA), and phenyl addition─pentacyclization (PAP). By systematically varying the number of carbon atoms in the radical reactants, molecular mass growth processes involving reactions between radicals with odd numbers of carbon atoms access aromatics carrying one, two, or three six-membered rings, whereas reactions between even- and odd-carbon-numbered radicals produce aromatics combining five- and six-membered rings. Our investigations reveal unconventional cycloadditions on excited state triplet surfaces, additions of radicals to low spin density carbon-centered radicals, spiroaromatic and fulvene-type intermediates, and highly strained bicyclic reaction intermediates, challenging current perceptions of PAH molecular mass growth processes. All of the listed mechanisms, except for FACA, feature endoergic reactions or barriers which lie above the separated reactants and therefore might be central to circumstellar environments of carbon-rich stars and planetary nebulae as their descendants, but they play no role in the gas phase of cold molecular clouds where temperatures as low as 10 K dominate. Altogether, this work provides detailed reaction mechanisms of PAH growth processes, advancing our knowledge of the chemistry of carbonaceous matter in the universe.

Addition reactions↗

DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Spin Change of Asteroid 2012 TC4 Probably by Radiation Torques

Asteroid 2012 TC4 is a small (∼10 m) near-Earth object that was observed during its Earth close approaches in 2012 and 2017. Earlier analyses of light curves revealed its excited rotation state. We collected all available photometric data from the two apparitions to reconstruct its rotation state and convex shape model. We show that light curves from 2012 and 2017 cannot be fitted with a single set of model parameters; the rotation and precession periods are significantly different for these two data sets, and they must have changed between or during the two apparitions. Nevertheless, we could fit all light curves with a dynamically self-consistent model assuming that the spin states of 2012 TC4 in 2012 and 2017 were different. To interpret our results, we developed a numerical model of its spin evolution in which we included two potentially relevant perturbations: (i) gravitational torque due to the Sun and Earth and (ii) radiation torque, known as the Yarkovsky–O’Keefe–Radzievskii–Paddack (YORP) effect. Despite our model simplicity, we found that the role of gravitational torques is negligible. Instead, we argue that the observed change of its spin state may be plausibly explained as a result of the YORP torque. To strengthen this interpretation, we verify that (i) the internal energy dissipation due to material inelasticity and (ii) an impact with a sufficiently large interplanetary particle are both highly unlikely causes of its observed spin state change. If true, this is the first case where the YORP effect has been detected for a tumbling body.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Battery system management through non-linear estimation of battery state of charge

Systems, methods, and computer media for battery system management and non-linear estimation of battery state of charge are provided herein. Battery data is received for a time period over which a battery system has operated. The battery data represents the actual performance of the battery system over the time period. Sub-periods of charging or discharging can be identified in the time period. For the sub-periods of time, a curve can be fit to the battery data. Using the curves for the battery data for the sub-periods of time, an expected performance of the battery system, over a range of states-of-charge, can be determined. Operating instructions for the battery system can be provided based on the expected performance.

25 ENERGY STORAGE↗

DOE OSTI2021

Battery system management through non-linear estimation of battery state of charge

Crawford, Alasdair James↗

DOE OSTI2021

Learning curves for drug response prediction in cancer cell lines

Motivated by the size and availability of cell line drug sensitivity data, researchers have been developing machine learning (ML) models for predicting drug response to advance cancer treatment. As drug sensitivity studies continue generating drug response data, a common question is whether the generalization performance of existing prediction models can be further improved with more training data. We utilize empirical learning curves for evaluating and comparing the data scaling properties of two neural networks (NNs) and two gradient boosting decision tree (GBDT) models trained on four cell line drug screening datasets. The learning curves are accurately fitted to a power law model, providing a framework for assessing the data scaling behavior of these models. The curves demonstrate that no single model dominates in terms of prediction performance across all datasets and training sizes, thus suggesting that the actual shape of these curves depends on the unique pair of an ML model and a dataset. The multi-input NN (mNN), in which gene expressions of cancer cells and molecular drug descriptors are input into separate subnetworks, outperforms a single-input NN (sNN), where the cell and drug features are concatenated for the input layer. In contrast, a GBDT with hyperparameter tuning exhibits superior performance as compared with both NNs at the lower range of training set sizes for two of the tested datasets, whereas the mNN consistently performs better at the higher range of training sizes. Moreover, the trajectory of the curves suggests that increasing the sample size is expected to further improve prediction scores of both NNs. These observations demonstrate the benefit of using learning curves to evaluate prediction models, providing a broader perspective on the overall data scaling characteristics. A fitted power law learning curve provides a forward-looking metric for analyzing prediction performance and can serve as a co-design tool to guide experimental biologists and computational scientists in the design of future experiments in prospective research studies.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

For this work, we numerically evaluated photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively) on stream corridor transport. Correctly separating HSZ and SSZ effects is critical to estimating the hydro-biogeochemical function of a stream because HSZs and SSZs expose solutes to significantly different biogeochemical conditions, like sunlight exposure, microbial processes, and oxygen availability. Our numerical experiments used a multiscale river-corridor transport model implemented in the ATS code, which accommodates multiple storage zones with distinct travel time distributions and biogeochemical reactions. For parameter inferences, we used Bayesian inverse modeling. We found that breakthrough curves for photo-decaying tracers from day and night injection can delineate surface and hyporheic transient storage contributions, but only when interpreted jointly through a two-storage zone model. Numerical experiments that used only daytime injection or interpreted breakthrough curves with a single storage zone model yielded good fit to breakthrough curves, but parameter estimates were biased and controlling processes misattributed, examples of good model fits for the wrong reasons. Using those biased parameter estimates in reactive transport simulations resulted in significantly different projections of denitrification, which underscores the potential for stream function to be mischaracterized if tracer tests are interpreted through an inappropriately simplified model for transient storage. More generally, this study highlights the role of modeling in evaluating the experimental design and identifying the potential of system mischaracterization and its implications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Two Strengths of Ordinary Chondritic Meteoroids as Derived from Their Atmospheric Fragmentation Modeling

The internal structure and strength of small asteroids and large meteoroids is poorly known. Observation of bright fireballs in the Earth’s atmosphere can explore meteoroid structure by studying meteoroid fragmentation during the flight. Earlier evaluations showed that the meteoroid’s strength is significantly lower than that of the recovered meteorites. We present a detailed study of atmospheric fragmentation of seven meteorite falls, all ordinary chondrites, and 14 other fireballs, where meteorite fall was predicted but the meteorites, probably also ordinary chondrites, were not recovered. All observations were made by the autonomous observatories of the European Fireball Network and include detailed radiometric light curves. A model, called the semiempirical fragmentation model, was developed to fit the light curves and decelerations. Videos showing individual fragments were available in some cases. The results demonstrated that meteoroids do not fragment randomly but in two distinct phases. The first phase typically corresponds to low strengths of 0.04–0.12 MPa. In two-thirds of cases, the first phase was catastrophic or nearly catastrophic with at least 40% of mass lost. The second phase corresponds to 0.9–5 MPa for confirmed meteorite falls and somewhat lower strengths, from about 0.5 MPa, for smaller meteoroids. All of these strengths are lower than the tensile strengths of ordinary chondritic meteorites cited in the literature, 20–40 MPa. We interpret the second phase as being due to cracks in meteoroids and the first phase as a separation of weakly cemented fragments, which reaccumulated at the surfaces of asteroids after asteroid collisions.

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 OSTI2021

Progenitor and close-in circumstellar medium of type II supernova 2020fqv from high-cadence photometry and ultra-rapid UV spectroscopy

ABSTRACT We present observations of SN 2020fqv, a Virgo-cluster type II core-collapse supernova (CCSN) with a high temporal resolution light curve from the Transiting Exoplanet Survey Satellite (TESS) covering the time of explosion; ultraviolet (UV) spectroscopy from the Hubble Space Telescope (HST) starting 3.3 d post-explosion; ground-based spectroscopic observations starting 1.1 d post-explosion; along with extensive photometric observations. Massive stars have complicated mass-loss histories leading up to their death as CCSNe, creating circumstellar medium (CSM) with which the SNe interact. Observations during the first few days post-explosion can provide important information about the mass-loss rate during the late stages of stellar evolution. Model fits to the quasi-bolometric light curve of SN 2020fqv reveal 0.23 M⊙ of CSM confined within 1450 R⊙ (1014 cm) from its progenitor star. Early spectra (<4 d post-explosion), both from HST and ground-based observatories, show emission features from high-ionization metal species from the outer, optically thin part of this CSM. We find that the CSM is consistent with an eruption caused by the injection of ∼5 × 1046 erg into the stellar envelope ∼300 d pre-explosion, potentially from a nuclear burning instability at the onset of oxygen burning. Light-curve fitting, nebular spectroscopy, and pre-explosion HST imaging consistently point to a red supergiant (RSG) progenitor with $M_{\rm ZAMS}\approx 13.5\!-\!15 \, \mathrm{M}_{\odot }$, typical for SN II progenitor stars. This finding demonstrates that a typical RSG, like the progenitor of SN 2020fqv, has a complicated mass-loss history immediately before core collapse.

Tinyanont, Samaporn (ORCID:0000000214814676)↗

DOE OSTI2022

Artificial intelligence based analysis of nanoindentation load–displacement data using a genetic algorithm

In this work, we developed an automated tool, Nanoindentation Neo package for the analysis of nanoindentation load–displacement curves using a Genetic Algorithm (GA) applied to the Oliver-Pharr method (Oliver et al.,1992). For some materials, such as polycrystalline isotropic graphites, Least Squares Fitting (LSF) of the unload curve can produce unrealistic fit parameters. These graphites exhibit sharply peaked unloading curves not easily fit using the LSF, which tends to overestimate the indenter tip geometry parameter. To tackle this problem, we extended our general materials characterization tool Neo for EXAFS analysis (Terry et al., 2021) to fit nanoindentation data. Nanoindentation Neo automatically processes and analyzes nanoindentation data with minimal user input while producing meaningful fit parameters. GA, a robust metaheuristic method, begins with a population of temporary solutions using model parameters called chromosomes; from these we evaluate a fitness value for each solution, and select the best solutions to mix with random solutions producing the next generation. A mutation operator then modifies existing solutions by random perturbations, and the optimal solution is selected. We tested the GA method using Silica and Al reference standards. We fit samples of graphite and a high entropy alloy (HEA) consisting of BCC and FCC phases.

42 ENGINEERING↗

DOE OSTI2022

Simple new methods for deducing lifetimes in recoil distance Doppler-shift measurements

In this work, new approaches for lifetime determination using data from recoil distance Doppler-shift experiments are presented based on the fundamental properties of the functions describing the time evolution of the population of excited nuclear states. To some extent, one of them represents a contraction of the well-known Differential decay-curve method (DDCM) by using the most reliable data point [the maximum of the $n_i(t)$ function describing the population of level $\textit{i}$ in time] and a purely numerical procedure avoiding any fitting of decay curves. The combination with the standard DDCM analysis is promising for improving the reliability and the precision of the results for the lifetimes obtained. The novel part of the approach consists of using a chain of equations at the consecutive maxima of the ni(t) functions, which allow us to precisely determine the ratio of the lifetimes of two consecutive levels and, in the case where one of these lifetimes is known, to determine the unknown one. In addition, a simple integral derivation of the lifetime is presented involving the peak areas measured at different distances, and an application of the first moments (expectation values and centroids in time) of the $n_i(t)$ functions for determining lifetimes is also demonstrated to be useful.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Water transport properties of virtual fractal porous media: Implications for the unsaturated transport properties of cement-based materials

Cement-based materials are more and more recognized as fractal materials. From a practical point of view, fractality means that the pore size distribution can be described using fractal scaling law (i.e. power functions). Here, the simplest scaling law making use of a single fractal dimension was used to generate simple and virtual fractal porous media (based on bundles of parallel cylindrical pores). The capillary curve and permeability (relative and intrinsic) of the virtual porous media were then estimated through theoretical and numerical approaches. The results show that: (1) although bereft of any physical basis, van Genuchten equation bears some fractal information; (2) although highly flexible, van Genuchten equation fails to perfectly fit the capillary curves and can thus generate error in inverse analysis (for intrinsic permeability evaluation) and (3) there seems to be a relation between the intrinsic permeability and van Genuchten pressure parameter.

36 MATERIALS SCIENCE↗

DOE OSTI2025

I-V curve analysis of single-nanoparticle Al-doped SrTiO 3

Strontium Titanate (SrTiO 3 or STO) is an oxide-semiconductor material which shows promise for photocatalytic water splitting, but remains poorly understood. To better understand its carrier dynamics, STO nanoparticles deposited onto an Au substrate were placed inside of a Scanning Electron Microscope (SEM) and then contacted with an Au probe. Current-voltage (I-V) measurements were taken with and without electron beam illumination. Fitting to the curves, we estimate the doping density ($N_D \approx 10^{22.1 \pm 1.2}$ cm$^{-3}$) and built-in potential ($\phi_{bi} \approx 0.84 \pm 0.45$ eV). We then used these I-V measurements to estimate the diffusion time ($\tau$) of our samples and observed an exponential dependence of $\tau$ on sample size in the range of 350-550 nm.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Accretion disc sizes from continuum reverberation mapping of AGN selected from the ZTF survey

ABSTRACT We present the accretion disc-size estimates for a sample of 19 active galactic nuclei (AGNs) using the optical g-, r-, and i-band light curves obtained from the Zwicky Transient Facility survey. All the AGNs have reliable supermassive black hole (SMBH) mass estimates based on previous reverberation mapping measurements. The multiband light curves are cross-correlated, and the reverberation lag is estimated using the Interpolated Cross-Correlation Function method and the Bayesian method using the javelin code. As expected from the disc-reprocessing arguments, the g − r band lags are shorter than the g − i band lags for this sample. The interband lags for all, but five sources, are larger than the sizes predicted from the standard Shakura Sunyaev (SS) analytical model. We fit the light curves directly using a thin disc model implemented through the javelin code to get the accretion disc sizes. The disc sizes obtained using this model are on an average 3.9 times larger than the prediction based on the SS disc model. We find a weak correlation between the disc sizes and the known physical parameters, namely the luminosity and the SMBH mass. In the near future, a large sample of AGNs covering broader ranges of luminosity and SMBH mass from large photometric surveys would be helpful in a better understanding of the structure and physics of the accretion disc.

Jha, Vivek Kumar (ORCID:0000000232776335)↗