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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Next Generation Solvent Vapor Pressure Testing

Previous work by Savannah River National Laboratory (SRNL) indicated that the actual Next Generation Solvent vapor pressure would be higher than the Original Caustic Side Solvent Extraction (CSSX) solvent vapor pressure, but below a bounding vapor pressure using Raoult’s Law. Since solvent vapor pressure has a significant impact on Composite Lower Flammability Limits (CLFL) and attendant accident analyses, obtaining an additional margin from the bounding NGS vapor pressure would be valuable. In order to quantify how much margin might be gained from the NGS bounding solvent, SRNL researchers were requested to perform vapor pressure testing with the Next Generation Solvent (NGS) by Savannah River Mission Completion (SRMC). The vapor pressure curve for the NGS formulation set to be deployed at the Salt Waste Processing Facility (SWPF) has been determined by SRNL up to 55°C (131°F) using headspace Gas Chromatography (GC). It was expected that NGS would have a higher vapor pressure than the Original CSSX solvent; however, experimental results indicate a lower vapor pressure. At this time, it is uncertain if this difference is due to the 7x increase in concentration of the large calixarene in the solvent (0.007M BOBCalix in Original CSSX solvent vs. 0.05M MaxCalix in NGS) or to minor batch-to-batch variations in Isopar-L constituents. The NGS and the Original CSSX solvent vapor pressure data were fitted to the Antoine Equation. The Antoine equation gives a more accurate representation of the expected vapor pressure of the solvents outside of the temperature range tested. The Antoine equation fitting for NGS is given below: $P=10^{6.364⁻\frac{1788.4}{T+219.3}}$. Where, p is the vapor pressure (partial pressure) of NGS in mmHg and T is the temperature in °C. It is recommended that SRMC either continue using the more conservative Isopar-L vapor pressure calculations at SWPF with the equation developed for the Original CSSX solvent, or the equation presented above for the NGS solvent. Additionally, it is recommended to study the variability in Isopar-L vapor pressure between lots.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Different bonding type along each crystallographic axis: Computational study of poly($\textit{p}$-phenylene terephthalamide)

Poly($\textit{p}$-phenylene terephthalamide) (PPTA) exhibits van der Waals (vdW) bonding along its $\textit{a}$ axis, hydrogen bonding along its $\textit{b}$ axis, and covalent bonding along its $\textit{c}$ axis. In this work, we explore the structural and mechanical properties of PPTA using density functional theory with various functionals including LDA, PBE, PBE+rVV10L, SCAN, and SCAN+rVV10, compared with available experiments. The hierarchy of nonempirical semilocal functionals LDA, PBE, and SCAN (not fitted to any multicenter bonded system) includes differing amounts of intermediate-range vdW interaction. rVV10 is the long-range vdW correction. (rVV10L differs from rVV10 only in the value of a range parameter.) Among the tested functionals, SCAN shows the best performance for the lattice parameters of PPTA along the two crystal directions involving vdW or hydrogen-bond interaction. The equilibrium lattice constants obtained by SCAN and PBE+rVV10L are closest to experimental data, while SCAN+rVV10 slightly overbinds the system. We study the mechanical response of PPTA by applying strain along three lattice directions. Due to the inclusion of vdW interaction, SCAN, PBE+rVV10L, and SCAN+rVV10 all exhibit correct bonding strain-energy curves. On the contrary, PBE strongly underestimates the vdW interaction needed to resist uniaxial stretching along the $\textit{a}$ axis. The Young's modulus and yield strength of PPTA are computed and compared with previous results. The experimental values are much smaller than the computed ones, mainly due to the fact that the PPTA fiber samples used for measurements are mechanically weaker than the perfect molecular crystals considered in the simulations. Interestingly, when a compressive uniaxial stress of 25 Kbar is applied along the $\textit{b}$ axis, a structural phase transition, in which the hydrogen bonds reform along one diagonal of the $\textit{ab}$ rectangle, is predicted by SCAN.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pulsed photoemission induced plasma breakdown

Abstract This article characterises the effects of cathode photoemission leading to electrical discharges in an argon gas. We perform breakdown experiments under pulsed laser illumination of a flat cathode and observe Townsend to glow discharge transitions. The breakdown process is recorded by high-speed imaging, and time-dependent voltage and current across the electrode gap are measured for different reduced electric fields and laser intensities. We employ a 0D transient discharge model to interpret the experimental measurements. The fitted values of transferred photoelectron charge are compared with calculations from a quantum model of photoemission. The breakdown voltage is found to be lower with photoemission than without. When the applied voltage is insufficient for ion-induced secondary electron emission to sustain the plasma, laser driven photoemission can still create a breakdown where a sheath (i.e. a region near the electrode surfaces consisting of positive ions and neutrals) is formed. This photoemission induced plasma persists and decays on a much longer time scale ( ∼ 10 s μ s) than the laser pulse length ( 30 ps). The effects of different applied voltages and laser energies on the breakdown voltage and current waveforms are investigated. The discharge model can accurately predict the measured breakdown voltage curves, despite the existence of discrepancy in quantitatively describing the transient discharge current and voltage waveforms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

In situ estimation of ice crystal properties at the South Pole using LED calibration data from the IceCube Neutrino Observatory

The IceCube Neutrino Observatory instruments about 1 km 3 of deep, glacial ice at the geographic South Pole. It uses 5160 photomultipliers to detect Cherenkov light emitted by charged relativistic particles. An unexpected light propagation effect observed by the experiment is an anisotropic attenuation, which is aligned with the local flow direction of the ice. We examine birefringent light propagation through the polycrystalline ice microstructure as a possible explanation for this effect. The predictions of a first-principles model developed for this purpose, in particular curved light trajectories resulting from asymmetric diffusion, provide a qualitatively good match to the main features of the data. This in turn allows us to deduce ice crystal properties. Since the wavelength of the detected light is short compared to the crystal size, these crystal properties include not only the crystal orientation fabric, but also the average crystal size and shape, as a function of depth. By adding small empirical corrections to this first-principles model, a quantitatively accurate description of the optical properties of the IceCube glacial ice is obtained. In this paper, we present the experimental signature of ice optical anisotropy observed in IceCube light-emitting diode (LED) calibration data, the theory and parameterization of the birefringence effect, the fitting procedures of these parameterizations to experimental data, and the inferred crystal properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The DEHVILS survey overview and initial data release: high-quality near-infrared Type Ia supernova light curves at low redshift

ABSTRACT While the sample of optical Type Ia supernova (SN Ia) light curves (LCs) usable for cosmological parameter measurements surpasses 2000, the sample of published, cosmologically viable near-infrared (NIR) SN Ia LCs, which have been shown to be good ‘standard candles,’ is still ≲ 200. Here, we present high-quality NIR LCs for 83 SNe Ia ranging from 0.002 < z < 0.09 as a part of the Dark Energy, H0, and peculiar Velocities using Infrared Light from Supernovae (DEHVILS) survey. Observations are taken using UKIRT’s WFCAM, where the median depth of the images is 20.7, 20.1, and 19.3 mag (Vega) for Y, J, and H-bands, respectively. The median number of epochs per SN Ia is 18 for all three bands (Y,J, and H) combined and 6 for each band individually. We fit 47 SN Ia LCs that pass strict quality cuts using three LC models, SALT3, snoopy, and B ayeSN and find scatter on the Hubble diagram to be comparable to or better than scatter from optical-only fits in the literature. Fitting NIR-only LCs, we obtain standard deviations ranging from 0.128 to 0.135 mag. Additionally, we present a refined calibration method for transforming 2MASS magnitudes to WFCAM magnitudes using HST CALSPEC stars that results in a 0.03 mag shift in the WFCAM Y-band magnitudes.

Astronomy & Astrophysics↗
DOE OSTI2023

Correlated characterization of 20 Ne-implanted targets using nuclear reaction analysis, Rutherford backscattering spectrometry, and ion transport modeling

In this article, we present the preparation and characterization of a large sample of implanted noble gas targets for use in precision nuclear astrophysics measurements with intense proton beams. Tantalum and titanium backings were prepared using wet-acid etching, outgassed via resistive heating, and implanted with 20 Ne + beams from differing ion sources. These experimental targets were investigated using both nuclear reaction analysis techniques on the 1169-keV resonance in 20 Ne(p, $\gamma$) 21 Na and Rutherford backscattering spectrometry analysis with 2-MeV α-particle beams. Results from these analyses reveal small target-to-target variations in stoichiometry, while exhibiting excellent agreement independent of ion-beam analysis method. We also present a self-consistent validation of the nuclear reaction analysis results using ion transport simulations in TRIM-2013 that rely on input parameters from SIMNRA scattering-yield fits to Rutherford backscattering spectra. In addition to a complete description of the implantation profile, this analysis method provides an alternate solution for characterizing a large sample of implanted targets when no suitable resonances are available for nuclear reaction analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

OzDES Reverberation Mapping of Active Galactic Nuclei: Final Data Release, Black-Hole Mass Results, & Scaling Relations

Over the last decade, the Australian Dark Energy (OzDES) collaboration has used Reverberation Mapping to measure the masses of high redshift supermassive black holes. Here we present the final review and analysis of this OzDES reverberation mapping campaign. These observations use 6-7 years of photometric and spectroscopic observations of 735 Active Galactic Nuclei (AGN) in the redshift range 0.13-3.85 and bolometric luminosity range 44.3 - 47.5 erg/s. Both photometry and spectra are observed in visible wavelengths, allowing for the physical scale of the AGN broad line region to be estimated from reverberations of the H{̱e̱ṯa̱}̱, MgII and CIV emission lines. We successfully use reverberation mapping to constrain the masses of 62 super-massive black holes, and combine with existing data to fit a power law to the lag-luminosity relation for the H{̱e̱ṯa̱}̱ and MgII lines with a scatter of ~0.25 dex, the tightest yet identified, fit specifically for consistency with high redshift AGN. We fit a similarly constrained relation for CIV, resolving a tension with the low luminosity literature AGN by accounting for selection effects arising from finite survey length. We also examine the impact of emission line width and luminosity (related to accretion rate) in reducing the scatter of these scaling relationships and find no significant improvement over the lag-only approach for any of the three lines. Using these relations, we further estimate the masses and accretion rates of 246 AGN with single epoch methods. We also use these relations to estimate the relative sizes of the H{̱e̱ṯa̱}̱, MgII and CIV emitting regions. In short, we provide a comprehensive benchmark of high redshift AGN reverberation mapping at the close of this most recent generation of surveys, including light curves, time-delays, and a set of significantly improved radius-luminosity relations for use with high-redshift populations.

McDougall, Hugh [Queensland U.]↗
DOE OSTI2022

The Chocolate Chip Cookie Model: Dust Geometry of Milky Way–like Disk Galaxies

We present a new two-component dust geometry model, the Chocolate Chip Cookie model, where the clumpy nebular regions are embedded in a diffuse stellar/interstellar medium disk, like chocolate chips in a cookie. By approximating the binomial distribution of the clumpy nebular regions with a continuous Gaussian distribution and omitting the dust scattering effect, our model solves the dust attenuation process for both the emission lines and stellar continua via analytical approaches. Our Chocolate Chip Cookie model successfully fits the inclination dependence of both the effective dust reddening of the stellar components derived from stellar population synthesis and that of the emission lines characterized by the Balmer decrement for a large sample of Milky Way–like (MW-like) disk galaxies selected from the main galaxy sample of the Sloan Digital Sky Survey. Our model shows that the clumpy nebular disk is about 0.55 times thinner and 1.6 times larger than the stellar disk for MW-like galaxies, whereas each clumpy region has a typical optical depth of τ cl,V ~ 0.5 in the V band. After considering the aperture effect, our model prediction on the inclination dependence of dust attenuation is also consistent with observations. Not only that, in our model, the dust attenuation curve of the stellar population naturally depends on the inclination, and its median case is consistent with the classical Calzetti law. As the modeling constraints are from the optical wavelengths, our model is unaffected by the optically thick dust component, which however could bias the model's prediction of the infrared emissions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

High-Temperature Linear Receiver Enabled by Multicomponent Aerogels

Concentrating solar thermal (CST) technology has significant potential mainly due to its dispatchability and low cost of storage. However, to compete with other sources, including utility-scale solar PV, its final cost (cents/kWh) still needs to be lowered. Cost reduction can be achieved by improving the system level efficiency of the CST plants through the deployment of advanced power cycles, which operate at high temperatures of ~700°C. However, optical, and thermal losses pose a major challenge to the efficiency of such CST systems. The overall aim of this project is to investigate and de-risk a linear solar receiver concept called an Aerogel Insulated Receiver (AIR) that generates high temperatures (up to 700°C) at a low solar concentration ratio (<100) and with a high collection efficiency (optical × receiver). Our prior work has demonstrated the thermal stability1 and optical and heat-insulating properties2,3 of transparent aerogel insulation at a one-inch scale. The focus of this work is on (1) co-optimization of the geometry of the aerogel tile and receiver enclosure to fit a standard parabolic collector (PTC), (2) scale-up of aerogels into 4-inch tiles while preserving key properties, (3) experimental measurement of receiver heat loss (W/m) in a >70-cm test stand and validation of anticipated receiver performance at high temperatures. Regarding (1), appropriate optical and thermal models for a parabolic trough receiver (PTR) are developed and validated. The geometry of the aerogels and the receiver enclosure are co-optimized to maximize the collection efficiency. The model predicts a 54% collection efficiency at 700°C for an AIR design based on flat aerogels. By combining the collection efficiency with the power block efficiency of supercritical CO 2 cycles, we predict >10% improvements in peak plant efficiency relative to existing line-focusing CST systems. The application of curved plasmonic aerogels is predicted to further increase the collection efficiency to 64%. Regarding (2), we demonstrate the successful development of 6-inch-long refractory aerogel tiles with optical, thermal, and stability characteristics consistent with our prior work. This scale-up requires a transition to a larger ALD station and modifying the ALD process variables such as exposure time and the number of precursor doses. Regarding (3), we design and develop an AIR test stand measuring 3 feet in length. Heat loss performance analysis is carried out using the test stand. The results indicate that aerogel insulation can significantly reduce receiver thermal losses at the high operating temperatures required for next-generation PTRs. The experimental results agree with the heat loss performance predicted by our receiver model. Lastly, we conducted preliminary failure mode and effects (FMEA) and techno-economic (TEA) analyses to identify failure mitigation strategies and commercial opportunities, respectively. Overall, this project identifies key opportunities and challenges in deploying aerogel insulating receivers in next-generation line-focusing CST technologies.

14 SOLAR ENERGY↗
DOE OSTI2025

Equation of state of boron carbide B 4 ⁢C

We present the results of recent experiments conducted on the Sandia Z machine and a new tabular equation of state for B 4 ⁢C. The equation of state was calibrated to a combination of density functional calculations reported here and fits to preexisting data. It was constructed partly to recover the effects of a shock-driven, polymorphic phase transition of unknown character beginning at particle velocities of just under 3 km/s (shock pressures of 95 GPa). Some of the Z experiments included sound speeds determined by the overtaking rarefaction method, from which we calculate the Grüneisen parameter and compare with previous experiments conducted at the OMEGA laser [Fratanduono et al ., Phys. Rev. B 94 , 184107 (2016)], our own first principles calculations, and another recent tabular equation of state [Zhang et al ., Phys. Rev. E 102 , 053203 (2020)]. We also compare our results with previous static compression, thermophysical, and melt studies, finding mixed consistency. We predict the onset and completion of shock melting at 225 and 265 GPa, respectively, and predict a melt curve that is largely flat to pressures of several hundred GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Window Cooling Studies and Disk Vibration Testing on a Subset of Mo-100 Disks

Production of metastable Technetium-99 (Tc-99m), a radioactive tracer that emits gamma rays, is vital to the medical imaging community. Tc-99m is extracted from the decay of Molybdenum-99 (Mo-99) which has a half-life of about 2-3 days. The work presented in this report is part of the NNSA’s mission to produce Mo-99 commercially, within the US, without the use of highly enriched uranium (HEU) in support of nonproliferation and global security. Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 through the irradiation of Mo-100 targets using an electron beam. The NMR target comprises a stack of approximately 60-70 Mo-100 disks with diameter 24 mm and thickness 0.74 mm held in stainless steel laminations, each separated using 0.25 mm thick stainless-steel spacers. The symmetric target stack is housed in an Inconel vessel with two Inconel windows on either side. Two electron accelerators are used to produce 40 MeV, 3.16 µA electron beams each that penetrate the Inconel windows and irradiate the Mo-100 disks. Approximately 90% of the total 250 kW beam power is deposited in the NMR target during the irradiation process, with a smaller percentage adding up to 2.2 kW of heat deposited on the Inconel window. During irradiation, pressurized helium gas flows through thin gaps between the disks cooling the beam window, target disks, disk laminations and spacers. Both NMR and LANL have found during cold testing of the target system (no heat deposition) that the Mo 100 disks undergo significant mass loss and disk breakage due to vibrations induced by the flowing helium gas. The mass loss is not only undesirable due to monetary loss from reduced final quantities of Mo-99, but also due to the hazards associated with radioactive material trapped in the cooling lines and particle filters. The effect of flow rate and target geometry on the flow induced vibrations need to be quantified, and recommendations provided to minimize this mass loss. LANL has previously also tested NMR’s Inconel beam window by heating the window, while flowing pressurized helium, using the average heat deposited on the window. However, the NMR beam is pulsed with a duty cycle of 12.5%, which introduces oscillation in temperature around the nominal 600 °C steady state value with each pulse. Available fatigue curves for Inconel are few, established for room temperature, and they are based on mechanical strain cycles not thermally induced strain as in the NMR target. The effect of pulsed beam heating on the Inconel window therefore needs to be quantified. This report details the experiments conducted to assess the factors that lead to mass loss in the NMR target disks as well as to understand the effect of a pulsed beam on NMR’s Inconel window. This work describes LANL’s experimental characterization of the flow induced vibrations and disk mass loss in a reduced scale set-up containing 5 to 10 Mo-100 disks. We use high speed imaging, displacement measurements and microphone measurements combined with signal processing to estimate the vibration frequency of each disk. The effect of disk thickness, target fit and duration of testing on the mass loss is described. We find that in the current configuration of NMR targets, the vibrations and mass loss on the first disk are minimized, while those in the adjacent disks are highest. The microphone and high-speed image data show that increased flow rates and increased duration of testing increases vibration frequency and mass loss. The mass loss is due to both disk rotation and back and forth motion. There are visible wear marks on the disks with the highest mass loss. We also note that the current NMR window gap reduces flow induced vibrations compared to the previous smaller gaps. Improved target holders significantly reduce disk mass loss to almost negligible quantities. This work finds that the larger window to first disk gap and improved target holder geometry should allow NMR to successfully conduct irradiations with minimal mass loss. The window tests were conducted to understand the effect of a pulsed beam on both the window longevity and to estimate the window temperature and displacement during pulsing. The experiments presented here were performed at significantly low power, due to the limitations of the induction heating system. The window temperature rose to approximately 73 °C with a significantly reduced power of 45 W without beam pulsing. With a 5 Hz pulse rate, 12.5% duty cycle, the window temperature remained constant at 26 °C. These experiments will be repeated with improved coil geometry and reported in upcoming journal papers.

42 ENGINEERING↗
DOE OSTI2022

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Recent grain-scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure for the explosive RDX. Here we adopt an all-atom modeling approach using molecular dynamics (MD) simulations to predict the melt curve of RDX near to detonation conditions (30 GPa) and determine the shear viscosity of the liquid as a function of temperature and pressure above the melt curve. Phase-coexistence simulations were used to determine the melt curve, which is predicted to vary by almost 1100 K as the pressure increases from 0 GPa to 30 GPa. Equilibrium MD simulations and the Green-Kubo formalism were used to obtain the pressure-temperature-dependent shear viscosity. The shear viscosity of RDX is predicted to be of similar magnitude to the viscosity of TATB at low GPa-range pressures, and to be roughly an order of magnitude lower than the viscosity of HMX. The temperature dependence of the shear viscosity is Arrhenius at a given pressure, and the exponential pre-factor and activation term exhibit a strong, yet complicated, pressure dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is developed that simultaneously captures a wide range of MD predictions while taking an analytic form that extrapolates smoothly beyond the fitted regime. The relative strength of the pressure and temperature dependencies of these two physics terms is found to be of similar magnitude for RDX, HMX, and TATB, which motivates incorporating these results in future RDX grain-scale modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Blunt Impact Brain Injury using Cellular Injury Criterion

The Advanced Combat Helmet (\ACH") military specification (\mil-spec") requires a helmeted magnesium (\Mg") Department of Transportation (\DOT") headform be dropped vertically, with an impact speed of 3.1 m/s (10 ft/s), onto a steel hemispherical target. The pass/fail criteria are based on translational acceleration (150 G) alone, absent of any rotational component. Without a rotational component, the specification's injury risk application is limited to skull fracture and peripheral hematomas (subdural, subarachnoid), since this translational acceleration injury risk assessment is based on the Wayne State Tolerance Curve (\WSTC"). To provide a more comprehensive view of injury for the entire brain, an alternative approach is needed. To meet this need, we worked with a larger group called PANTHER, a collaboration between national laboratories, industry, and academia. Collaborations specific to research and results presented here come from efforts led by Mr. Ron Szalkowski and Mr. Sushant Malave, Ms. Alice Fawzi, and Dr. Christian Franck. We have developed a prototypical injury risk criterion based on the neuronal response to abrupt changes in general motion (translation, rotation, or both). The cellular-based mild traumatic brain injury (\cbmTBI") criterion utilizes both the strain and strain rate of brain tissue to account for the stretch and rate of stretch that occurs throughout the brain as a result of blunt impact to the head. We conducted physical experiments of an ACH-fitted magnesium headform, which produced repeatable headform peak accelerations. Then, we developed a simulation of the experiment, and validated the simulation output with the experimental data. We then substituted the magnesium headform with a human headform, consisting of skin, muscle, bone, gray matter, white matter, cerebral-spinal fluid, membranes, vasculature, intravertebral discs, airway and sinus. We quantified brain injury risk using the cbmTBI criterion, using the current mil-spec test and a modified test. The modified mil-spec test used an inclined anvil target that was located posterior to the crown of the helmet in the axial plane. While the current mil-spec test produced brain deformation from head translation alone, the modified test produced brain deformation from head translation and rotation, which is closer to most real world and combat theater impacts (e.g., such as occur in tertiary blast exposure). Compared to the current mil-spec test, the modified test produced elevated strains in the human digital twin. These data, mapped to the cbmTBI criterion, suggest increased injury risk for blunt impacts that cause rotation and translation, rather than just translation alone. Moreover, these data may lead to a rotational performance metric, which is rooted in the biology and pathology of the brain's response to impact and blast, and which should be used to improve next-generation helmet designs.

42 ENGINEERING↗
DOE OSTI2021

Joint inversion of electromagnetic measurements for the determination of water saturation profiles in concrete structures

Highlights: • DC-electrical and dielectric data are combined to estimate concrete saturation degree. • A joint inversion approach of the electromagnetic measurements is proposed. • The sensitivity of the measurements to the saturation model parameters is analysed. • The new joint approach was developed and is applied to synthetic and real data. • The benefits of the joint approach over the inversion of one data type are highlighted. Water saturation profiles in concrete are essential to assess its durability and can be determined using non-destructive techniques, especially the electric and the capacitive methods. In this paper, we propose a new inversion scheme where both resistivity and permittivity measurements are inverted jointly to retrieve the saturation profile. The finite element method is used to model the measurements in 3D, the concrete having a saturation profile with depth, represented by a continuous model taking the form of a Weibull curve with four parameters. A non-linear least-squares optimization based on the Levenberg-Marquardt scheme is developed for the inversion of measurements. Results show that information gathered from both measurements enriches the reconstructed profile, leading to a more reliable estimation of saturation profiles. We believe that the joint inversion method herein developed could lead to the study of more complex phenomena, such as the coupled water-chloride ingress.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Epitaxial growth and characterization of magnesium gallate (MgGa 2 O 4 ) thin films by pulsed laser deposition

To advance high power device application of MgGa 2 O 4 , it is imperative to achieve crystalline epitaxial thin films and to observe its materials’ characteristics within a wide range of growth conditions. However, there is no published work on the growth of this promising ultrawide bandgap material till this day. In this study, we report the crystalline growth of MgGa 2 O 4 thin films on c-plane (006) sapphire substrates using the pulsed laser deposition (PLD) technique in a broad range of temperature and oxygen pressure. The temperature range for this crystalline growth was within the temperature range of 300°C to 700°C and a pressure range of 1x10 -1 to 1x10 -3 Torr. Within this parameter range, the structural, chemical, optical, and surface property of MgGa 2 O 4 thin films have been investigated. Specifically, the acquired XRD patterns confirmed the film growth along the [111] preferential crystal orientation in the lattice. Here, the rocking curve measurement of the prominent (222) plane showed an increasing trend of the crystallinity with growth temperature and pressure. Furthermore, the XRD phi (φ) scan demonstrated the six-fold rotational symmetry of the MgGa 2 O 4 films and the epitaxial relationship of 30° between the film and the sapphire substrate. The XPS spectra confirmed the presence of +2 and +3 oxidation state for Mg and Ga respectively, in the films. The direct bandgap of MgGa 2 O 4 films was obtained ~5.27±0.03 eV by analyzing the UV-Vis absorbance spectra using the Tauc equation. The SEM images exhibited a granular surface morphology of the MgGa 2 O 4 films with an increasing trend in the grain size from low to high temperature and pressure. The refractive index and thickness of these films were in the range of ~1.90±0.02 and ~70±2.0 nm, respectively determined by fitting the spectroscopic ellipsometry data.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Clustering of high-redshift quasars with DESI DR2

We present clustering measurements for high-redshift quasars using data from the Dark Energy Spectroscopic Instrument Data Release 2. Our sample consists of quasars with $2.0 < z < 3.5$ in the luminosity range $M_{1450} \leq -19.94$ mag. We measure the mean quasar bias $b_Q(\bar{z} = 2.48) = 3.61 \pm 0.01$ for the full sample of $\sim 715,000$ quasars and quantify the redshift evolution of quasar bias by dividing the sample into four equal redshift bins. There is strong evolution of the quasar bias with redshift that is well fit by the function $b_Q(z) = a [(1 + z)^2 - 6.565] + b$ with $a=0.230 \pm 0.007$ and $b=2.394 \pm 0.035$, and this fit is also a good match to lower redshift measurements in the literature. This bias evolution is consistent with a characteristic halo mass of $\bar{M}_{\mathrm{h}} \sim 10^{12}\,\mathrm{M_\odot}$ that does not vary significantly with redshift. The inferred duty cycles for quasars in our sample are $f_{\mathrm{duty}} \sim 10^{-2}$, staying mostly constant over redshifts. We investigate the luminosity dependence of quasar clustering by dividing each of our four redshift bins into three luminosity bins. The size of our quasar sample permits the first statistically significant measurement of the luminosity dependence of quasar bias at these redshifts. We measure weak dependence of quasar bias on luminosity at fixed redshift, inconsistent with no dependence, but weaker than predicted by a model in which quasar luminosity is tightly correlated with halo mass. These clustering measurements provide a stringent test for models of active black hole light curves and the black hole-halo connection at high redshift.

Charles, M. [Ohio State U.; Chicago U., KICP] (ORC↗
DOE OSTI2026

Neural Posterior Estimation for Scalable and Accurate Inverse Parameter Inference in Li-Ion Batteries

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter estimation via Bayesian calibration, diagnostics can account for the uncertainty due to model fitness, data noise, and the observability of any given parameter. However, Bayesian calibration in Li-ion batteries using electrochemical data is computationally intensive even when using a fast surrogate in place of physics-based models, requiring many thousands of model evaluations. A fully amortized alternative is neural posterior estimation (NPE). NPE shifts the computational burden from the parameter estimation step to data generation and model training, reducing the parameter estimation time from minutes to milliseconds, enabling real-time applications. The present work shows that NPE can infer parameters equally or more accurately than Bayesian calibration, even if it leads to higher voltage reconstruction errors. We also demonstrate that the higher computational costs for data generation are tractable even in high-dimensional cases (ranging from 6 to 27 estimated parameters). The NPE method also offers several interpretability advantages over Bayesian calibration, such as local parameter sensitivity to specific regions of the voltage curve. The NPE method is demonstrated using an experimental fast charge dataset, with parameter estimates validated against measurements of loss of lithium inventory and loss of active material. The implementation is made available in a companion repository (https://github.com/NatLabRockies/BatFIT).

25 ENERGY STORAGE↗
DOE OSTI2021

Identifying schools at high-risk for elevated lead in drinking water using only publicly available data

Estimating the risk of lead contamination of schools' drinking water at the State level is a complex, important, and unexplored challenge. Variable water quality among water systems and changes in water chemistry during distribution affect lead dissolution rates from pipes and fittings. In addition, the locations of lead-bearing plumbing materials are uncertain. We tested the capability of six machine learning models to predict the likelihood of lead contamination of drinking water at the schools' taps using only publicly available datasets. The predictive features used in the models correspond to those with a proven correlation to the dominant, but commonly unavailable, factors that govern lead leaching: the presence of lead-bearing plumbing materials and water quality conducive to lead corrosion. By combining water chemistry data from public reports, socioeconomic information from the US census, and spatial features using Geographic Information Systems, we trained and tested models to estimate the likelihood of lead contaminated tap water in over 8,000 schools across California and Massachusetts. Our best-performing model was a Random Forest, with a 10-fold cross validation score of 0.88 for Massachusetts and 0.78 for California using the average Area Under the Receiver Operating Characteristic Curve (ROC AUC) metric. The model was then used to assign a lead leaching risk category to half of the schools across California (the other half was used for training). There was good agreement between the modeled risk categories and the actual lead leaching outcomes for every school; however, the model overestimated the lead leaching risk in up to 17% of the schools. This model is the first of its kind to offer a tool to predict the risk of lead leaching in schools at the State level. Further use of this model can help deploy limited resources more effectively to prevent childhood lead exposure from school drinking water.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗