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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Milestone 1.2.10: Steady-state H 2 “roll over” point data for aluminum alloys 1100 and 6061

Extended (> 50 years) dry storage is being evaluated by the U.S. Department of Energy (DOE) for the disposition of ~ 18 metric tons of aluminum-clad spent nuclear fuel (ASNF). Transition of the current ASNF inventory into dry storage—using the standard DOE canister—necessitates a rigorous, predictive understanding of the long-term physical and chemical factors that may influence the integrity of the proposed storage canister, including radiolytic molecular hydrogen (H 2 ) generation. Current model predictions employ initial radiolytic yields of H 2 , the values of which change as the cladding’s H 2 -precursor inventory is depleted and H 2 itself becomes progressively more involved in radiolytic and surface dissociation processes. Consequently, the absorbed radiation dose that this steady-state H 2 yield corresponds to is essential for the evaluation and improvement of model predictions. Here, we report our findings on the long-term generation of H 2 from the gamma irradiation (≤ 36 MGy) of corroded AA1100 and AA6061 coupons in helium environments at ambient temperature and ~ 50% RH. Our findings show that AA1100 systems reached steady-state by ~ 36 MGy, while higher doses were necessary for AA6061 systems. This discrepancy was attributed to the AA6061 coupons developing a thicker corrosion layer that led to the trapping of H 2 and its precursors, and potentially additional chemistries, ultimately delaying the depletion of H 2 precursors and the system’s “roll over” point. Further, current model predictions—based on previous AA1100 data—do not show steady-state attainment until above 120 MGy, which is not the case for the AA1100 data collected here. Consequently, the new alloy dependent data presented here are important for the continued improvement of predictive computer models for evaluating the feasibility of extended storage of ASNF in helium backfilled canisters.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2019

Tonopah Test Range Air Monitoring: CY2018 Meteorological, Radiological, and Wind Transported Particulate Observations

In 1963, the U.S. Department of Energy (DOE) (formerly the Atomic Energy Commission [AEC]), implemented Operation Roller Coaster on the Tonopah Test Range (TTR) and an adjacent area of the Nevada Test and Training Range (NTTR) (formerly the Nellis Air Force Range). This operation resulted in radionuclide-contaminated soils at the Double Tracks site and Clean Slate I, II, and III sites. This report documents observations made during ongoing monitoring of radiological, meteorological, and dust conditions at stations installed adjacent to the Clean Slate sites and at the TTR Sandia National Laboratories (SNL) Range Operations Center (ROC). The primary objective of the monitoring effort is to support the DOE Environmental Management Nevada Program (EM NV) in the safe remediation of the environmental legacy of nuclear device development and testing by determining if wind blowing across the Clean Slate sites is transporting particles of radionuclide-contaminated soil beyond the physical and administrative boundaries of the sites, and to provide information for designing long-term monitoring of the sites. The monitoring program in 2018 included five stations. Station 400, located within TTR Area 3 and near the ROC, monitors conditions near the local workforce center. Stations 401 and 403 are located on the northern and southeastern perimeter fence lines, respectively, of the Clean Slate III site. Stations 404 and 405 are along the northern and eastern boundary fence, respectively, at Clean Slate II. The stations are generally downwind of the contaminated areas during either northwesterly or southerly winds, which are the predominant wind directions. The stations—which are similar in design to the Community Environmental Monitoring Program (CEMP) stations operating at locations surrounding the Nevada National Security Site and TTR—include meteorological instruments and continuous-flow, low-volume air samplers. Three pressurized ionization chambers for measuring gamma energy are in use at Stations 400, 401, and 403. Saltation sensors and saltation traps are deployed at the stations adjacent to the Clean Slate sites. Detailed meteorological data are recorded on data loggers, with periodic uploads via a satellite system to the Western Regional Climate Center (WRCC) at Desert Research Institute (DRI), to monitor instrument and site conditions. Air filter samples are collected every two weeks and the deposits in the saltation traps are collected when a sufficient sample mass for analysis has accumulated (generally a six- to eight-month interval). Monitoring at TTR in calendar year (CY) 2018 provided surveillance of both ambient conditions, and ground disturbance associated with remediation activities at Clean Slate II and III. The first half of CY2018 data from Stations 404 and 405 at Clean Slate II were collected during remediation activities at that site, and data collected during the final third of the year at Stations 401 and 403 at Clean Slate III coincided with remediation work at the site. Ambient conditions prevailed at Station 400 throughout the year. Dust transport by suspension and saltation is strongly dependent on wind speed. Concentrations of PM 10 (particulate matter of aerodynamic diameter ≤10 micrometers [μm], a size fraction of small particles that are suspended in the air and can be easily inhaled) remain low until winds exceed approximately 32 kilometers per hour (km/hr) (20 miles per hour [mph]). Saltation particle counts also increase above the same general threshold wind speed. Wind speeds in excess of 32 km/hr (20 mph) occur less than three percent of the time at the sites. Ground disturbing remediation activities were carried out at Clean Slate II from October 31, 2017, until July 26, 2018. Station 404 is located closest to the remediation area and is downwind of the area when winds are from the south. By late November, analysis of dust from the air sampler at Station 404 registered increases in plutonium-239+240 ( 239+240 Pu) concentrations. Peak plutonium concentrations, accompanied by elevated gross alpha concentrations and the detection of americium-241 ( 241 Am) by gamma spectroscopy, occurred between March and May 2018. During spring and early summer of 2018, elevated radionuclide concentrations were also measured in dust collected from the air sampler at Station 405, which is more than twice the distance from the remediation activity as Station 404. A minor but sustained increase in gross alpha concentration of suspended dust collected at Stations 400, 401, and 403 was also observed starting in May 2018 and continuing into August. Stations 401 and 403 are approximately 4.8 to 6.4 km (three to four miles) from Clean Slate II and Station 400 is approximately 13 km (eight miles) from that site. The radionuclide content of material that saltated into the passive Big Spring Number Eight (BSNE) traps during the Clean Slate II remediation period increased in both the traps facing toward and away from the fenced contamination area at Station 404, with the largest increases in concentration (almost five times the previous 239+240 Pu concentration) observed in the traps facing the fenced area. The radionuclide concentration in material in the trap facing away from the fence more than doubled from that measured in 2017. A similar increase was observed for the saltation trap facing away from the fenced area at Station 405, although no increase was observed for material captured in the trap facing the fenced area. Particles ranging in size from 50 to 500 µm generally move by saltation processes and are not expected to significantly contribute to dose for someone breathing in the standard respiratory zone for adult humans (1.5 to 1.7 m [4.9 to 5.6 ft] above ground level) because they are too large to be entrained in the air as suspended dust. Remediation activities at Clean Slate III began on September 5, 2018, and continued until a brief hiatus started on December 20, 2018. Although Station 401 is much closer to the remediation area than Station 403, the first increase in gross alpha and 239+240 Pu concentrations was noted in dust from filters collected at Station 403 in early November 2018. The highest radionuclide concentrations of 2018 at the Clean Slate III stations were recorded in air samples taken from Stations 401 and 403 in late December 2018 and these concentrations were comparable between the two station locations. Gamma rate data measured by the PICs was slightly higher than the annual average at Stations 401 and 403 after remediation activities began, but no single measurement was outside of the range observed in 2018 prior to remediation activities. No increase in radionuclide concentration was observed for the Clean Slate III remediation time period on air filters collected from the other stations. Radiological monitoring at Station 400—which is located at the ROC, and therefore the closest regularly staffed work location to the Clean Slate sites—recorded a higher mean gross alpha activity from dust collected on air sampler filters than in previous years. The individual biweekly air filters yielded measurements of gross alpha that were at or below the mean plus one standard deviation measured in CY2017, except for the period from April 25, 2018, through September 12, 2018. Nonetheless, gamma spectroscopy of all air filters from Station 400 identified only naturally occurring radionuclides, with no detection of americium-241 ( 241 Am) (which is used as an indicator of plutonium-241[ 241 Pu]). Alpha spectroscopy of selected air filters collected at Station 400 did not detect plutonium-238 ( 238 Pu) or 239+240 Pu above the analytical detection limit. Gross beta and gamma exposure rate data were comparable to data from regional CEMP stations. No saltation traps are deployed at Station 400. Considering the ambient monitoring periods during CY2018, the monitoring stations adjacent to the Clean Slate sites recorded above-background 238 Pu and 239+240 Pu concentrations (SNL, 1998; Turner et al., 2003) in samples collected by passive saltation traps and on selected air filters. These observations were consistent with previous years and indicated that radionuclide movement occurred under ambient conditions by processes of both saltation and suspension. The presence of radionuclides in all saltation traps, both upwind and downwind of the fenced contamination areas, was consistent with previous radiological survey results (EG&G, 1979) that show lower concentration radiologically contaminated material dispersed outside the fenced area. Although 239+240 Pu concentrations in the air filter samples were sometimes orders of magnitude higher than background, the concentrations were below risk-based action levels defined for an industrial area worker scenario (U.S. DOE, 2014). The interception of airborne dust with above-background radionuclide concentrations demonstrates that dispersal processes are continuing. Strong winds are the driver for both suspension and saltation of dust and soil. The recorded wind speed and PM10 during remediation activities at Clean Slate II and III identified discrete wind events lasting approximately five to eight hours each, which accounted for the greatest PM 10 concentrations at the monitoring stations. These events captured the effect of winds from the northwest and from the south. The observed differences in dust loading and radionuclide concentrations for the monitoring stations when they were either upwind or downwind of the contamination area identify the remediation area as a source of plutonium contaminated dust. The increase in concentration of radionuclides in airborne dust during the remediation activities, compared with measurements under previous ambient conditions (mean 239+240 Pu concentrations during remediation activities are approximately nine to 40 times higher compared to pre-remediation concentrations, depending on monitoring station), highlights the impact of land disturbance on wind-borne contaminant transport from the Clean Slate test areas. The meteorological and particulate matter monitoring indicated that conditions for wind-borne contaminant movement exist at the Clean Slate sites, and that transport of radionuclide-contaminated soil by both suspension and saltation occurred under ambient conditions and accelerated when the sites were disturbed. The 239+240 Pu alpha spectroscopy results indicated that airborne concentrations during remediation activities ranged from 2 × 10-16 to 380 × 10-16 µCi/ml. These results can be compared to the derived air concentration limit for 239 Pu of 6 × 10-11 µCi/ml for occupational workers contained in Code of Federal Regulations 10 CFR 835, Occupational Radiation Protection. Even though the air sampling results document an increase in concentration during remediation activities, the observed concentrations are less than 0.06 percent of the occupational limit. The Corrective Action Unit (CAU) closure strategy uses a risk-based approach, whereby acceptable contaminant concentrations are determined as a function of anticipated human exposure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Validating and Comparing Energy Estimation Methods at Water Resource Recovery Facilities

Water resource recovery facilities play a crucial role in the water-energy nexus, consuming a substantial amount of energy in the United States. Growing treatment volumes and more stringent water quality standards are expected to increase the amount of energy needed to treat wastewater, but accurately estimating energy consumption and potential remains challenging due to variability in scale, treatment methods, and effluent treatment standards. In this study, we used publicly available data to evaluate the accuracy of methods for estimating energy consumption and generation, then quantified uncertainty based on key factors like flow rate, treatment level, and geographic location. To validate methods, we estimated energy consumption and generation at the facility-level, then compared estimates to self-reported data from utilities in major U.S. cities. We found that process models of treatment trains under best practice configurations were accurate relative to other methods for estimating electricity use, total energy use, and electricity generation from biogas utilization, and less complex methods based on effluent treatment level and prime movers also performed well for estimating electricity consumption and generation, respectively. Applying the evaluated methods to a national inventory of treatment facilities, we estimate that annual energy consumption ranged from 56.3 x 10^3 to 82.5 x 10^3 TJ in 2012 and 83.6 x 10^3 to 127 x 10^3 TJ in 2042. Our results indicate that not all estimation methods are suited for every use case, so we recommend that researchers and practitioners select an estimation method based on data availability and desired computational intensity.

Hodson, Abigayle↗
DOE OSTI2023

New constraints on warm dark matter from the Lyman- α forest power spectrum

The forest of Lyman-α absorption lines detected in the spectra of distant quasars encodes information on the nature and properties of dark matter and the thermodynamics of diffuse baryonic material. Its main observable—the 1D flux power spectrum (FPS)—should exhibit a suppression on small scales and an enhancement on large scales in warm dark matter (WDM) cosmologies compared to standard Λ⁢CDM. Here, we present an unprecedented suite of 1080 high-resolution cosmological hydrodynamical simulations run with the graphics processing unit-accelerated code cholla to study the evolution of the Lyman-α forest under a wide range of physically motivated gas thermal histories along with different free-streaming lengths of WDM thermal relics in the early Universe. A statistical comparison of synthetic data with the forest FPS measured down to the smallest velocity scales ever probed at redshifts 4.0≲z≲5.2 [E. Boera et al., Revealing reionization with the thermal history of the intergalactic medium: New constraints from the Ly⁢α flux power spectrum, Astrophys. J. 872, 101 (2019)] yields a lower-limit m WDM >3.1 keV (95% C.L.) for the WDM particle mass and constrains the amplitude and spectrum of the photoheating and photoionizing background produced by star-forming galaxies and active galactic nuclei at these redshifts. Interestingly, our Bayesian inference analysis appears to weakly favor WDM models with a peak likelihood value at the thermal relic mass of m WDM =4.5 keV. In conclusion, we find that the suppression of the FPS from free-streaming saturates at k≳0.1 s km -1 because of peculiar velocity smearing, and this saturated suppression combined with a slightly lower gas temperature provides a moderately better fit to the observed small-scale FPS for WDM cosmologies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Measurement of the e + e − → Λ Σ ¯ 0 + c . c . cross sections at s from 2.3094 to 3.0800 GeV

The Born cross sections and effective form factors of the process e + e − → Λ Σ ¯ 0 + c . c . are measured at 14 center-of-mass energy points from 2.3094 to 3.0800 GeV, based on data corresponding to an integrated luminosity of ( 478.5 ± 4.8 ) pb − 1 collected with the BESIII detector. A nonzero Born cross section is observed at the center-of-mass energy of 2.3094 GeV with a statistical significance of more than five standard deviations, and the cross sections at other energies are obtained with improved precision compared to earlier measurements from the Collaboration. The Born cross-section line shape is described better by a shape considering the strong-interaction effects than by a pQCD motivated functional form. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

A data integration framework of additive manufacturing based on FAIR principles

Abstract Laser-powder bed fusion (L-PBF) is a popular additive manufacturing (AM) process with rich data sets coming from both in situ and ex situ sources. Data derived from multiple measurement modalities in an AM process capture unique features but often have different encoding methods; the challenge of data registration is not directly intuitive. In this work, we address the challenge of data registration between multiple modalities. Large data spaces must be organized in a machine-compatible method to maximize scientific output. FAIR (findable, accessible, interoperable, and reusable) principles are required to overcome challenges associated with data at various scales. FAIRified data enables a standardized format allowing for opportunities to generate automated extraction methods and scalability. We establish a framework that captures and integrates data from a L-PBF study such as radiography and high-speed camera video, linking these data sets cohesively allowing for future exploration. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluation and Development of Phase Array Ultrasonic Testing (PAUT) System for Additively Manufactured Parts

This research focuses on the application of advanced ultrasonic testing techniques developed by The Phased Array Company (TPAC) for inspecting defects in additive manufacturing (AM) parts. Traditionally, X-ray computed tomography is the standard for inspecting AM components. Although, the long inspection and analysis time, along with relatively high cost make implementation difficult. Thus, an alternative nondestructive evaluation (NDE) approach is necessary to support quality assurance efforts within the field of AM. TPAC is recognized as a leader in ultrasonic testing innovation, deploying sophisticated algorithms such as Total Focusing Method (TFM) and Phased Wave Imaging (PWI) for ultrasonic data processing and interpretation. This work will explore how the TFM and PWI algorithms can assist defect detection within polymer AM parts. The AM field is seeking novel NDE methods to provide support within quality control and assurance efforts. Advanced ultrasonics inspection have the potential to fulfill this need.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Evaluation and Development of Phase Array Ultrasonic Testing (PAUT) System for Additively Manufactured Parts

This research focuses on the application of advanced ultrasonic testing techniques developed by The Phased Array Company (TPAC) for inspecting defects in additive manufacturing (AM) parts. Traditionally, X-ray computed tomography is the standard for inspecting AM components. Although, the long inspection and analysis time, along with relatively high cost make implementation difficult. Thus, an alternative nondestructive evaluation (NDE) approach is necessary to support quality assurance efforts within the field of AM. TPAC is recognized as a leader in ultrasonic testing innovation, deploying sophisticated algorithms such as Total Focusing Method (TFM) and Phased Wave Imaging (PWI) for ultrasonic data processing and interpretation. This work will explore how the TFM and PWI algorithms can assist defect detection within polymer AM parts. The AM field is seeking novel NDE methods to provide support within quality control and assurance efforts. Advanced ultrasonics inspection have the potential to fulfill this need.

36 MATERIALS SCIENCE↗
DOE OSTI2024

HSQC spectra of lignin isolated from poplar stems

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from stems of genetically engineered poplar through auxin signaling gene modification. The plants were grown in greenhouse with temperatures between 21 and 23 °C. Plants were harvested and the aboveground stems were cut off an approximately five-inch-long segment from the bottom end of the plant stem, debarked and air-dried for three weeks. The dried stem samples were Wiley milled (mesh size 20), Soxhlet-extracted with toluene/ethanol for 24 h to remove extractives. The extracted biomass was ball-milled in a Retsch PM100 planetary ball mill using a porcelain jar with ceramic balls at 600 rpm for 2 h (in 5 min on and 5 min off cycles to avoid excessive sample heating). The ball-milled materials were then subjected to enzymatic hydrolysis for 48 h followed by centrifugation and washing with deionized water. The solid residue was freeze-dried to recover the lignin. The dry stem lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and transferred into a 5 mm tube. 13C–1H HSQC experiments were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus using a standard Bruker pulse sequence on a Prodigy platform cryoprobe. The NMR spectra were acquired under the following acquisition conditions: 230 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 2048 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin 3.6 software. Additional meta data is embedded in the raw spectra figures.

HSQC, lignin, poplar, stems, CBI↗
DOE OSTI2024

HSQC spectra of lignin isolated from poplar roots

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from roots of a greenhouse grown natural population of an energy crop poplar (Populus trichocarpa). Dormant cuttings of field-grown poplar were grown in 6-liter pots in a peat-based media containing bark, perlite, vermiculite, dolomite lime and a wetting agent in an environmentally controlled greenhouse. Temperatures were between 21 and 23 °C, with supplemental lighting to support a 16-h day length using 1000-watt high-pressure sodium lights in greenhouse. Once established, all plants were cut-back, allowed to regrow and harvested at the same time following an eight-month long growth period. Plants were harvested and the belowground roots were washed off soils, blotted, dried in an oven at 70 °C for 3 days, and Wiley milled (mesh size 20). The roots were Soxhlet-extracted with toluene/ethanol for 24 h to remove extractives. The extracted roots were ball-milled in a Retsch PM100 planetary ball mill using a porcelain jar with ceramic balls at 600 rpm for 2 h (in 5 min on and 5 min off cycles to avoid excessive sample heating). The ball-milled materials were then subjected to enzymatic hydrolysis for 48 h followed by centrifugation and washing with deionized water. The solid residue was extracted twice with 96% (v/v) 1,4-dioxane/water mixture at room temperature overnight. The extracts were combined, rotary evaporated, and freeze-dried to recover lignin. The dry lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and transferred into a 5 mm tube. 13C–1H HSQC experiments were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus using a standard Bruker pulse sequence on a Prodigy platform cryoprobe. The NMR spectra were acquired under the following acquisition conditions: 220 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 1024 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin software. Additional meta data is embedded in the raw spectra figures.

HSQC, lignin, poplar, roots, CBI↗
DOE OSTI2022

Multifidelity Ensemble Kalman Filtering Using Surrogate Models Defined by Theory-Guided Autoencoders

Data assimilation is a Bayesian inference process that obtains an enhanced understanding of a physical system of interest by fusing information from an inexact physics-based model, and from noisy sparse observations of reality. The multifidelity ensemble Kalman filter (MFEnKF) recently developed by the authors combines a full-order physical model and a hierarchy of reduced order surrogate models in order to increase the computational efficiency of data assimilation. The standard MFEnKF uses linear couplings between models, and is statistically optimal in case of Gaussian probability densities. This work extends the MFEnKF into to make use of a broader class of surrogate model such as those based on machine learning methods such as autoencoders non-linear couplings in between the model hierarchies. We identify the right-invertibility property for autoencoders as being a key predictor of success in the forecasting power of autoencoder-based reduced order models. We propose a methodology that allows us to construct reduced order surrogate models that are more accurate than the ones obtained via conventional linear methods. Numerical experiments with the canonical Lorenz'96 model illustrate that nonlinear surrogates perform better than linear projection-based ones in the context of multifidelity ensemble Kalman filtering. We additionality show a large-scale proof-of-concept result with the quasi-geostrophic equations, showing the competitiveness of the method with a traditional reduced order model-based MFEnKF.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The Target-selection Pipeline for the Dark Energy Spectroscopic Instrument

Abstract In 2021 May, the Dark Energy Spectroscopic Instrument (DESI) began a 5 yr survey of approximately 50 million total extragalactic and Galactic targets. The primary DESI dark-time targets are emission line galaxies, luminous red galaxies, and quasars. In bright time, DESI will focus on two surveys known as the Bright Galaxy Survey and the Milky Way Survey. DESI also observes a selection of “secondary” targets for bespoke science goals. This paper gives an overview of the publicly available pipeline ( desitarget ) used to process targets for DESI observations. Highlights include details of the different DESI survey targeting phases, the targeting ID ( TARGETID ) used to define unique targets, the bitmasks used to indicate a particular type of target, the data model and structure of DESI targeting files, and examples of how to access and use the desitarget code base. This paper will also describe “supporting” DESI target classes, such as standard stars, sky locations, and random catalogs that mimic the angular selection function of DESI targets. The DESI target-selection pipeline is complex and sizable; this paper attempts to summarize the most salient information required to understand and work with DESI targeting data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Graphene: a Barrier to Hydrogen Permeation

Small area freestanding monolayer graphene has been shown to be impermeable to standard gases including hydrogen and helium.1 Several recent reports have suggested that graphene can be used as a hydrogen permeation barrier on metals.2 Those studies have relied on electrochemical hydrogen permeation measurements, which do a good job reproducing bulk permeability compared to gaseous diffusion but do not always reflect the real surface effects due to the difference in driving forces. This problem is magnified when measuring the permeability of thin coatings, which are dominated by surface effects. For this reason, we performed gas driven hydrogen permeation measurements of graphene coated metal samples. The diffusion of hydrogen through a metal can be described using Fick's and Sievert's Laws. Graphene-coated copper foils were prepared using chemical vapor deposition (CVD) with a methane precursor. Photo-reduced graphene samples were prepared by first sputtering a layer (∼15 nm) of copper on top of stainless steel foils. Graphene oxide in ethanol solutions were then drop cast on the surface and photo reduced using a neon lamp. A custom-designed apparatus has been assembled for measuring the hydrogen permeability of various materials. The operating principle of the system is as follows: A sample is sealed between the fore-sample and post-sample chambers using standard vacuum gaskets. Hydrogen is introduced into the fore sample region at varying pressures while the post sample region is maintained under high vacuum. Due to the concentration gradient, hydrogen then diffuses through the material and is detected using a quadrupole mass spectrometer. This process is repeated at several temperatures. The mass spectrometer was calibrated using an orifice with known conductance in place of the sample. Data collection and reduction were automated using scripts written in LabVIEW and Octave, respectively. We saw a decrease in the hydrogen permeability of copper after adding graphene to the surface for small temperature steps. This result is also observed when considering temperature steps of 20 K. Future Work: Apply this methodology to graphene-coated 316L stainless steel. The hydrogen permeability of 316L steel should also decrease with the addition of graphene to the surface. Determine methods for graphene defect reduction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

PeakDecoder enables machine learning-based metabolite annotation and accurate profiling in multidimensional mass spectrometry measurements

Multidimensional measurements using state-of-the-art separations and mass spectrometry provide advantages in untargeted metabolomics analyses for studying biological and environmental bio-chemical processes. However, the lack of rapid analytical methods and robust algorithms for these heterogeneous data has limited its application. Here, we develop and evaluate a sensitive and high-throughput analytical and computational workflow to enable accurate metabolite profiling. Our workflow combines liquid chromatography, ion mobility spectrometry and data-independent acquisition mass spectrometry with PeakDecoder, a machine learning-based algorithm that learns to distinguish true co-elution and co-mobility from raw data and calculates metabolite identification error rates. We apply PeakDecoder for metabolite profiling of various engineered strains of Aspergillus pseudoterreus, Aspergillus niger, Pseudomonas putida and Rhodosporidium toruloides. Results, validated manually and against selected reaction monitoring and gas-chromatography platforms, show that 2683 features could be confidently annotated and quantified across 116 microbial sample runs using a library built from 64 standards.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Search for the associated production of charm quarks and a Higgs boson decaying into a photon pair with the ATLAS detector

A search for the production of a Higgs boson and one or more charm quarks, in which the Higgs boson decays into a photon pair, is presented. This search uses proton-proton collision data with a centre-of-mass energy of $\sqrt{s}$ = 13 TeV and an integrated luminosity of 140 fb −1 recorded by the ATLAS detector at the Large Hadron Collider. The analysis relies on the identification of charm-quark-containing jets, and adopts an approach based on Gaussian process regression to model the non-resonant di-photon background. The observed (expected, assuming the Standard Model signal) upper limit at the 95% confidence level on the cross-section for producing a Higgs boson and at least one charm-quark-containing jet that passes a fiducial selection is found to be 10.6 pb (8.8 pb). The observed (expected) measured cross-section for this process is 5.3 ± 3.2 pb (2.9 ± 3.1 pb).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Uncertainty Aware Deep Learning for Particle Accelerators

Standard deep learning models for classification and regression applications are ideal for capturing complex system dynamics. However, their predictions can be arbitrarily inaccurate when the input samples are not similar to the training data. Implementation of distance aware uncertainty estimation can be used to detect these scenarios and provide a level of confidence associated with their predictions. In this paper, we present results from using Deep Gaussian Process Approximation (DGPA) methods for errant beam prediction at Spallation Neutron Source (SNS) accelerator (classification) and we provide an uncertainty aware surrogate model for the Fermi National Accelerator Lab (FNAL) Booster Accelerator Complex (regression).

Rajput, Kishansingh↗
DOE OSTI2019

Experimental Data Curation at Large Instrument Facilities with Open Source Software

The National Synchrotron Light Source II operating at Brookhaven National Laboratory since 2014 for the US Department of Energy is one of the newest and brightest storage-ring synchrotron facility in the world. NSLS-II, like other facilities, provides pre-processing of the raw data and some analysis capabilities to its users. We describe the research collaborations and open source infrastructure developed at large instrument facilities such as NSLS-II for the purpose of curating high value scientific data along the early stages of the data lifecycle. Data acquisition and curation tasks include storing experiment configuration, detector metadata, raw data acquisition with infrastructure that converts proprietary instrument formats to industry standards. In addition, we describe a specific effort for discovering sample information at NSLS-II and tracing the provenance of analysis performed on acquired images. We show that curation tasks must be embedded into software along the data life cycle for effectiveness and ease of use, and that loosely defined collaborations evolve around shared open source tools. Finally we discuss best practices for experimental metadata capture in such facilities, data access and the new challenges of scale and complexity posed by AI-based discovery for the synthesis of new materials.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Search for light sterile neutrinos with two neutrino beams at MicroBooNE

The existence of three distinct neutrino flavours, ν e , ν μ and ν τ , is a central tenet of the Standard Model of particle physics. Quantum-mechanical interference can allow a neutrino of one initial flavour to be detected sometime later as a different flavour, a process called neutrino oscillation. Several anomalous observations inconsistent with this three-flavour picture have motivated the hypothesis that an additional neutrino state exists, which does not interact directly with matter, termed as ‘sterile’ neutrino, ν s . This includes anomalous observations from the Liquid Scintillator Neutrino Detector (LSND)3 experiment and Mini-Booster Neutrino Experiment (MiniBooNE), consistent with ν μ → ν e transitions at a distance inconsistent with the three-neutrino picture. Here we use data obtained from the MicroBooNE liquid-argon time projection chamber in two accelerator neutrino beams to exclude the single light sterile neutrino interpretation of the LSND and MiniBooNE anomalies at the 95% confidence level (CL). Moreover, we rule out a notable portion of the parameter space that could explain the gallium anomaly. This is one of the first measurements to use two accelerator neutrino beams to break a degeneracy between ν e appearance and disappearance, which would otherwise weaken the sensitivity to the sterile neutrino hypothesis. We find no evidence for either ν μ → ν e flavour transitions or ν e disappearance that would indicate non-standard flavour oscillations. Our results indicate that previous anomalous observations consistent with ν μ → ν e transitions cannot be explained by introducing a single sterile neutrino state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗