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Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework.

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (FCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling. These priorities are directly addressed in the SFWST ''Geologic Disposal Safety Assessment'' (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, ''GDSA Framework'', for evaluating disposal system performance for nuclear waste in geologic media. ''GDSA Framework'' is supported by SFWST Campaign and its predecessor the Used Fuel Disposition (UFD) campaign. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-20SN01030403) level 3 milestone — ''Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework'' (M3SF-20SN010304032). It presents high level objectives and strategy for development of uncertainty and sensitivity analysis tools, demonstrates uncertainty quantification (UQ) and sensitivity analysis (SA) tools in GDSA Framework in FY20, and describes additional UQ/SA tools whose future implementation would enhance the UQ/SA capability of ''GDSA Framework''. This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF- 2051\101030404), the GDSA Repository Systems Analysis work package (SF-2051\101030405), and the GDSA PFLOTRAN Development work package (SF-20SN01030406). This report builds on developments reported in previous ''GDSA Framework'' milestones, particularly M2SF- 19SNO1030403.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Improving Enzyme Optimum Temperature Prediction with Resampling Strategies and Ensemble Learning

Accurate prediction of the optimal catalytic temperature ( T opt ) of enzymes is vital in biotechnology, as enzymes with high T opt values are desired for enhanced reaction rates. Recently, a machine learning method (temperature optima for microorganisms and enzymes, TOME) for predicting T opt was developed. TOME was trained on a normally distributed data set with a median T opt of 37 °C and less than 5% of T opt values above 85 °C, limiting the method’s predictive capabilities for thermostable enzymes. Due to the distribution of the training data, the mean squared error on T opt values greater than 85 °C is nearly an order of magnitude higher than the error on values between 30 and 50 °C. Here, we apply ensemble learning and resampling strategies that tackle the data imbalance to significantly decrease the error on high T opt values (>85 °C) by 60% and increase the overall R 2 value from 0.527 to 0.632. The revised method, temperature optima for enzymes with resampling (TOMER), and the resampling strategies applied in this work are freely available to other researchers as Python packages on GitHub.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vertex-finding and reconstruction of contained two-track neutrino events in the MicroBooNE detector

In this work, we describe algorithms developed to isolate and accurately reconstruct two-track events that are contained within the MicroBooNE detector. This method is optimized to reconstruct two tracks of lengths longer than 5cm. This code has applications to searches for neutrino oscillations and measurements of cross sections using quasi-elastic-like charged current events. The algorithms we discuss will be applicable to all detectors running in Fermilab's Short Baseline Neutrino program (SBN), and to any future liquid argon time projection chamber (LArTPC) experiment with beam energies ~ 1 GeV. The algorithms are publicly available on a GITHUB repository. This reconstruction offers a complementary and independent alternative to the Pandora reconstruction package currently in use in LArTPC experiments, and provides similar reconstruction performance for two-track events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

solposx: A Python package for determining solar position and atmospheric refraction

solposx is a Python package of reference algorithms for calculating the sun’s position and atmospheric refraction. The package includes 11 solar position algorithms and 6 refraction models from the past 50 years. All functions follow a standardized design pattern, making it easy to compare different algorithms. The provided algorithm implementations have been thoroughly vetted, making the package a valuable research tool and a reliable reference for implementing solar position algorithms in other programming languages or applications.

Jensen, Adam R. [Technical University of Denmark, ↗

The Web as the Primary Control System User Interface

Fermilab's Control System uses a proprietary application framework written decades ago. Considered state-ofthe- art at one time, the control system now lacks many features we expect from a modern interface and needs to be updated. Our investigation of Web browsers and JavaScript revealed a powerful, rich, and state-of-the-art development environment. We discuss JavaScript frameworks, JavaScript language features, and packaging tools. We also discuss issues we need to resolve before we are confident this can become our primary application platform.

43 PARTICLE ACCELERATORS↗

A Deep Look at the Ultra-Faint Milky Way Satellite Virgo III with Rubin Observatory Data Preview 2

We analyze the ultra-faint Milky Way satellite Virgo III using data from the Vera C. Rubin Observatory Data Preview 2 (DP2). Virgo III was observed in the Rubin "Cosmic Treasure Chest" (M49) First Look field, which contains 924 visits in the u,g,r,i bands comprising ~10.5hrs of exposure time with LSSTCam. These data are considerably deeper than the majority of DP2, with a $5σ$ limiting magnitude that approaches the expected 10-year depth of LSST (~25.2-26.5mag, depending on band). We report the morphological and stellar population parameters of Virgo III measured with the maximum-likelihood-based package ugali. The depth of the Rubin imaging yields more than a factor of four increase in the number of candidate member stars ($N_* = 114^{+11}_{-11}$) relative to the Virgo III discovery results ($N_* = 25^{+5}_{-4}$), enabling significantly more precise morphological constraints. Our best-fit parameters broadly agree with previous measurements, further confirming that Virgo III has properties that are consistent with an ultra-faint dwarf galaxy ($M_V = -2.72^{+0.49}_{-0.70}$; $r_{1/2} = 53^{+10}_{-8}$) located at a heliocentric distance of $D_\odot = 151^{+8}_{-8}$. We also demonstrate that the depth and photometric quality of the DP2 data are sufficient to separate metal-poor and metal-rich stars in color-color space. We further present period estimates for the three known RR Lyrae member stars derived from the DP2 forced photometry; we use theoretical Period-Luminosity-Metallicity (PLZ) and Period-Wesenheit-Metallicity (PWZ) relations to obtain independent distance estimates. We find that our period and distance estimates are broadly consistent with previous measurements for these RR Lyrae. These results demonstrate the power of LSST data for the discovery and characterization of ultra-faint dwarf galaxies and motivate future searches for new satellites across the southern sky.

Pai, Aashay [Chicago U.; Chicago U., KICP; SkAI, C↗

Results from a multi-laboratory ocean metaproteomic intercomparison: effects of LC-MS acquisition and data analysis procedures

Metaproteomics is an increasingly popular methodology that provides information regarding the metabolic functions of specific microbial taxa and has potential for contributing to ocean ecology and biogeochemical studies. A blinded multi-laboratory intercomparison was conducted to assess comparability and reproducibility of taxonomic and functional results and their sensitivity to methodological variables. Euphotic zone samples from the Bermuda Atlantic Time-series Study (BATS) in the North Atlantic Ocean collected by in situ pumps and the autonomous underwater vehicle (AUV) Clio were distributed with a paired metagenome, and one-dimensional (1D) liquid chromatographic data-dependent acquisition mass spectrometry analysis was stipulated. Analysis of mass spectra from seven laboratories through a common bioinformatic pipeline identified a shared set of 1056 proteins from 1395 shared peptide constituents. Quantitative analyses showed good reproducibility: pairwise regressions of spectral counts between laboratories yielded R 2 values averaged 0.62±0.11, and a Sørensen similarity analysis of the top 1000 proteins revealed 70 %–80 % similarity between laboratory groups. Taxonomic and functional assignments showed good coherence between technical replicates and different laboratories. A bioinformatic intercomparison study, involving 10 laboratories using eight software packages, successfully identified thousands of peptides within the complex metaproteomic datasets, demonstrating the utility of these software tools for ocean metaproteomic research. Lessons learned and potential improvements in methods were described. Future efforts could examine reproducibility in deeper metaproteomes, examine accuracy in targeted absolute quantitation analyses, and develop standards for data output formats to improve data interoperability. Together, these results demonstrate the reproducibility of metaproteomic analyses and their suitability for microbial oceanography research, including integration into global-scale ocean surveys and ocean biogeochemical models.

59 BASIC BIOLOGICAL SCIENCES↗

Uncertainty and Sensitivity Analysis Methods and Applications in the GDSA Framework (FY2021)

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (FCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling. These priorities are directly addressed in the SFWST Geologic Disposal Safety Assessment (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, GDSA Framework, for evaluating disposal system performance for nuclear waste in geologic media. GDSA Framework is supported by SFWST Campaign and its predecessor the Used Fuel Disposition (UFD) campaign. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-21SN01030404) level 3 milestone, Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework (FY2021) (M3SF-21SN010304042). It presents high level objectives and strategy for development of uncertainty and sensitivity analysis tools, demonstrates uncertainty quantification (UQ) and sensitivity analysis (SA) tools in GDSA Framework in FY21, and describes additional UQ/SA tools whose future implementation would enhance the UQ/SA capability of GDSA Framework. This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF-21SN01030405), the GDSA Repository Systems Analysis work package (SF-21SN01030406), and the GDSA PFLOTRAN Development work package (SF-21SN01030407). This report builds on developments reported in previous GDSA Framework milestones, particularly M3SF 20SN010304032.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Machine-learning accelerated geometry optimization in molecular simulation

Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of thermodynamic and kinetic properties of molecular and crystal structures. This process is slow at the quantum level of theory because it involves an iterative calculation of forces using quantum chemical codes such as density functional theory (DFT), which are computationally expensive and which limit the speed of the optimization algorithms. It would be highly advantageous to accelerate this process because then one could do either the same amount of work in less time or more work in the same time. Here, we provide a neural network (NN) ensemble based active learning method to accelerate the local geometry optimization for multiple configurations simultaneously. We illustrate the acceleration on several case studies including bare metal surfaces, surfaces with adsorbates, and nudged elastic band for two reactions. In all cases, the accelerated method requires fewer DFT calculations than the standard method. In addition, we provide an Atomic Simulation Environment (ASE)-optimizer Python package to make the usage of the NN ensemble active learning for geometry optimization easier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MolViewSpec: a Mol* extension for describing and sharing molecular visualizations

Data visualization is a pivotal component of a structural biologist’s arsenal. The Mol* Viewer makes molecular visualizations available to broader audiences via most web browsers. While Mol* provides a wide range of functionality, it has a steep learning curve and is only available via a JavaScript interface. To enhance the accessibility and usability of web-based molecular visualization, we introduce MolViewSpec (molstar.org/mol-view-spec), a standardized approach for defining molecular visualizations that decouples the definition of complex molecular scenes from their rendering. Scene definition can include references to commonly used structural, volumetric, and annotation data formats together with a description of how the data should be visualized and paired with optional annotations specifying colors, labels, measurements, and custom 3D geometries. Developed as an open standard, this solution paves the way for broader interoperability and support across different programming languages and molecular viewers, enabling more streamlined, standardized, and reproducible visual molecular analyses. MolViewSpec is freely available as a Mol* extension and a standalone Python package.

Midlik, Adam [European Bioinformatics Institute (U↗

Blending Compostable Plastics for Packaging Applications

Non-sustainable packaging materials (polymers) are a large portion of the increasing amount of plastic waste that become environmental pollutants. While many biodegradable or compostable polymers have been developed in recent years, most fail to compete with the non-sustainable polymers dominating the market, due to lack of certain desired properties, such as thermal (high melt temperature) and mechanical (high ductility) performance. For example, the popular compostable polymer polylactic acid (PLLA) has a high melt temperature but is very brittle. Another polymer, poly(d-valerolactone) (PVL) demonstrates great ductility but has a very low melt temperature. By blending PLLA and PVL, there is an opportunity to create a new biodegradable material with synergistic desired properties for packaging applications. In this study, we produce several (9) physical blends of PVL and PLLA with varying compositions of the two polymers while applying three different materials to make them more compatible (compatibilizers). We test the success of compatibilization by scanning electron microscopy (SEM), mechanic testing (strain at break) and differential scanning calorimetry (melting temperature). Overall, we highlight several promising materials with high compatibility and desired thermomechanical properties for sustainable packaging. Ideally, these materials could help mitigate future plastic pollution in Colorado and beyond.

blending↗

NREL 25-cm2 High-Pressure Low-Temperature Electrolysis Cell Hardware (Open Source)

This data resource describes an open-source cell hardware that enables low temperature electrolysis (LTE) testing at elevated pressures. Existing commercial options have several downsides when it comes to R&D testing. They are often not designed for repeated reassembly, may not be able to accommodate porous transport layers with different thicknesses, and do not give state-of-the-art performance. Therefore, this hardware was developed specifically with LTE R&D in mind and its design is being made available to the global LTE community. This work was planned and funded by the U.S. Department of Energy's H2NEW consortium (https://h2new.energy.gov/). The hardware design package (.zip file) details the drawings, auxiliary materials, and procedures required to fabricate, assemble, and operate the National Renewable Energy Laboratory's (NREL's) high-pressure low-temperature electrolysis cells. While the hardware itself—end plates, current collectors, flow fields, bolts and washers, tube fittings—is always the same, the assembly and operating procedures may change depending on the active materials being tested, especially for the membrane. Material-specific assembly and operating procedures will be posted to the H2NEW website as they are developed and validated. Disclaimer: The documents and drawings included in this download package describe a design for a low temperature electrolysis hardware that is intended to comply with leak testing according to ASME B31.1. Safe operation at ambient and elevated pressures is the sole responsibility of the end user, which should be evaluated on a case-by-case basis for each individual cell. Factors affecting the sealing capability may depend on, for example, machining quality, cell assembly components, operating conditions, and operating history. Operation at pressure should only be performed on qualified test stands by qualified operators. NREL/ALLIANCE FOR SUSTAINABLE ENERGY, LLC/DOE DISCLAIM ALL WARRANTIES, EXPRESS OR IMPLIED, INCLUDING THE WARRANTIES OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE, AND MAKES NO WARRANTY AS TO THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION PROVIDED HEREIN. USE OF THIS PACKAGE IS AT THE USER’S OWN RISK.

08 HYDROGEN↗

The very high n Rydberg series of Ar 16+ in Alcator C-Mod tokamak plasmas

We report x-ray transitions of the very high-n Rydberg series in Ar 16+ have been observed from Alcator C-Mod tokamak plasmas. Individual emission lines up to 1s16p-1s 2 have been resolved and the central chord line brightnesses with principal quantum number n between 7 and 16 are generally found to decay as 1/n α , with α slightly larger than 3. In the plasma periphery, emission from 1s9p-1s 2 and 1s10p-1s 2 are found to be significantly enhanced relative to this decrease, indicative of selected population of these levels through charge exchange between background neutral deuterium in the ground state and Ar 17+ . An unresolved feature between the wavelengths of 1s27p-1s 2 and 1s30p-1s 2 is also present, which arises through charge exchange with neutral deuterium in the n* = 3 excited state. The brightnesses of transitions populated by charge exchange are spatially up/down asymmetric, with an excess on the side of the magnetic surface X-point. The relative brightness of the unresolved very high-n feature compared to 1s7p-1s 2 is found to increase with electron temperature and decrease with electron density. Simulations of line emission just on the long wavelength side of the Ar 16+ ionization limit indicate that the principal quantum number decay exponent is closer to α = 4 at very high n. The brightness dependence on n below 16 is in excellent agreement with calculations from the flexible atomic code package.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Demonstration of TNSA proton radiography on the National Ignition Facility Advanced Radiographic Capability (NIF-ARC) Laser

We report that proton radiography using short-pulse laser drivers is an important tool in high-energy density (HED) science for dynamically diagnosing key characteristics in plasma interactions. Here we detail the first demonstration of target-normal sheath acceleration (TNSA)-based proton radiography the NIF-ARC laser system aided by the use of compound parabolic concentrators (CPCs). The multi-kJ energies available at the NIF-ARC laser allows for a high-brightness proton source for radiography and thus enabling a wide range of applications in HED science. In this demonstration, proton radiography of a physics package was performed and this work details the spectral properties of the TNSA proton probe as well as description of the resulting radiography quality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The Very High n Rydberg Series of Ar^16+ in Alcator C-Mod Tokamak Plasmas

X-ray transitions of the very high-n Rydberg series in Ar^16+ have been observed from Alcator C-Mod tokamak plasmas. Individual emission lines up to 1s16p - 1s^2 have been resolved and the central chord line brightnesses with principal quantum number n between 7 and 16 are generally found to decay as 1/n^alpha, with alpha slightly larger than 3. In the plasma periphery, emission from 1s9p - 1s^2 and 1s10p - 1s^2 are found to be significantly enhanced relative to this decrease, indicative of selected population of these levels through charge exchange between background neutral deuterium in the ground state and Ar^17+. An unresolved feature between the wavelengths of 1s27p - 1s^2 and 1s30p - 1s^2 is also present, which arises through charge exchange with neutral deuterium in the n^* = 3 excited state. The brightnesses of transitions populated by charge exchange are spatially up/down asymmetric, with an excess on the side of the magnetic surface X-point. The relative brightness of the unresolved very high-n feature compared to 1s7p - 1s^2 is found to increase with electron temperature and decrease with electron density. Simulations of line emission just on the long wavelength side of the Ar^16$ ionization limit indicate that the principal quantum number decay exponent is closer to alpha = 4 at very high n. The brightness dependence on n below 16 is in excellent agreement with calculations from the Flexible Atomic Code package.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Generic Post-Closure Safety Assessment for Deep Borehole Disposal of Heat-Generating Waste - 20451

The deep borehole disposal (DBD) concept for high-activity waste consists of drilling a large-diameter borehole into crystalline basement rock to a depth of about 5,000 m, placing waste packages in the lower portion of the borehole - the waste emplacement zone - and sealing and plugging the upper portion of the borehole with a combination of bentonite, cement plugs, and sand or crushed rock ballast. The waste emplacement zone is several times deeper than typical mined repositories and is well below the typical maximum depth of fresh groundwater resources. Recent work describes a generic reference case for deep borehole disposal of Cs and Sr capsules stored at the Hanford Site. Two scenarios are described: an undisturbed (nominal) scenario, and disturbed scenario, in which a waste package is stuck adjacent to a transmissive fracture zone in crystalline basement. Simulations of the processes affecting radionuclide release and transport in the two scenarios provide the basis for quantitative post-closure performance assessment (PA) of the reference case. This paper presents a probabilistic PA of the stuck waste package scenario, i.e. uncertainties affecting radionuclide mobilization and transport are propagated through 200 realizations of a predictive model to quantify uncertainties in predicted radionuclide concentrations within the borehole and the fracture zone. Simulations predict no radionuclide transport in the borehole to distances greater than 100 m above the stuck waste package. An assumed lateral pressure gradient results in predictions of limited radionuclide transport in the fracture zone at a lateral distance of 200 m from the stuck waste package. These results complement previous results for the nominal scenario and contribute to the development of a generic safety case for DBD. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Hyper Suprime-Cam Year 3 results: Cosmology from galaxy clustering and weak lensing with HSC and SDSS using the emulator based halo model

We present cosmology results from a blinded joint analysis of cosmic shear, galaxy-galaxy weak lensing, and projected galaxy clustering, measured from the Hyper Suprime-Cam three-year (HSC-Y3) shape catalog and the Sloan Digital Sky Survey (SDSS) DR11 spectroscopic galaxy catalog—a cosmology analysis. We define luminosity-cut, and therefore nearly volume-limited, samples of SDSS galaxies to serve as the tracers of w p and as the lens samples for Δ⁢Σ in three spectroscopic redshift bins spanning the range 0.15± and Δ⁢Σ measurements, we use a single sample of about seven million source galaxies over 416 deg 2 , selected from HSC-Y3 based on having photometric redshifts (photo-z) greater than 0.75. The deep, high-quality HSC-Y3 data enable significant detections of the Δ⁢Σ signals, with integrated signal-to-noise ratio S/N~24 in the range 3≤R/[ℎ –1 Mpc]≤30 over the three lens samples. ξ ± has S/N ~19 in the range 8' ≤$\theta$ ≤5⁢0' and 30' ≤$\theta$ ≤15⁢0' for ξ + and ξ – , respectively. For cosmological parameter inference, we use the dark emulator package, combined with a halo occupation distribution prescription for the relation between galaxies and halos, to model w p and Δ⁢Σ down to quasinonlinear scales, and we estimate cosmological parameters after marginalizing over nuisance parameters. In our baseline analysis we employ an uninformative flat prior of the residual photo-z error, given by Π⁡(Δz ph )=$U$⁡(–1,1), to model a residual bias in the mean redshift of HSC source galaxies. Comparing the relative lensing amplitudes for Δ⁢Σ in the three redshift bins and for ξ ± with the single HSC source galaxy sample allows us to calibrate the photo-z parameter Δ⁢z ph to the precision of σ⁡(Δ⁢z ph )≃0.09. With these methods, we obtain a robust constraint on the cosmological parameters for the flat Λ⁢CDM model: S 8 =σ 8 ⁢(Ω m /0.3) 0.5 =$0.763^{+0.040}_{–0.036}$, or the best-constrained parameter given by $S^{'}_{8}$ = σ 8 ⁢(Ω m /0.3) 0.22 =0.721±0.028, determined with about 4% fractional precision. Based on multidimensional tension metrics, HSC-Y3 data exhibits about 2.5σ tension with the cosmological constraint inferred by Planck for the Λ⁢CDM model, and hints at a nonzero residual photo-z bias implying that the true mean redshift of the HSC galaxies at z ≳0.75 is higher than that implied by the original photo-z estimates.

79 ASTRONOMY AND ASTROPHYSICS↗

Gap-filled water quality, Normalized Differenced Vegetation Index, total nitrogen (nitrate and ammonia) deposition, and land cover data trends for the Continental United States

The purpose of this work was to quantify trends in water quality, total nitrogen deposition, vegetation, and land-use trends for the Continental United States (CONUS). This dataset contains gap-filled daily and yearly in-stream carbon (C) and nitrogen (N) concentrations, discharge, and calculated exports from United States Geological Survey (USGS) National Water Information System (NWIS) stations across the United States of six different nitrogen parameters (Supplementary Table A1), one carbon parameter, and temperature (USGS, 2016, 2018) (https://waterdata.usgs.gov/nwis). The final water quality dataset is merged with the normalized differenced vegetation index (NDVI), total deposition (TDEP), landcover, and elevation datasets. All data are available at the CONUS scale as well as at the scale of hydrologic unit codes: (HUC) HUC8, HUC6, HUC4, and HUC2 watersheds. There are two zip files associated with this data package. I split the data into two equal sized zip files to comply with the data size limits, however the datasets are the same within each zip file. All data files can be read in directly into the R software.

54 ENVIRONMENTAL SCIENCES↗