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DOE OSTI2024

BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogeneous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze the electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain a granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage.

database↗

DOE OSTI2020

Estimating the Timing of Early Simian-Human Immunodeficiency Virus Infections: a Comparison between Poisson Fitter and BEAST

Many HIV prevention strategies are currently under consideration where it is highly informative to know the study participants’ times of infection. These can be estimated using viral sequence data sampled early in infection. However, there are several scenarios that, if not addressed, can skew timing estimates. These include multiple transmitted/founder (TF) viruses, APOBEC (apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like)-mediated mutational enrichment, and recombination. Here, we suggest a pipeline to identify these problems and resolve the biases that they introduce. We then compare two modeling strategies to obtain timing estimates from sequence data. The first, Poisson Fitter (PF), is based on a Poisson model of random accumulation of mutations relative to the TF virus (or viruses) that established the infection. The second uses a coalescence-based phylogenetic strategy as implemented in BEAST. The comparison is based on timing predictions using plasma viral RNA (cDNA) sequence data from 28 simian-human immunodeficiency virus (SHIV)-infected animals for which the exact day of infection is known. In this particular setting, based on nucleotide sequences from samples obtained in early infection, the Poisson method yielded more accurate, more precise, and unbiased estimates for the time of infection than did the explored implementations of BEAST. The inference of the time of infection is a critical parameter in testing the efficacy of clinical interventions in protecting against HIV-1 infection. For example, in clinical trials evaluating the efficacy of passively delivered antibodies (Abs) for preventing infections, accurate time of infection data are essential for discerning levels of the Abs required to confer protection, given the natural Ab decay rate in the human body. In such trials, genetic sequences from early in the infection are regularly sampled from study participants, generally prior to immune selection, when the viral population is still expanding and genetic diversity is low. In this particular setting of early viral growth, the Poisson method is superior to the alternative approach based on coalescent methods. This approach can also be applied in human vaccine trials, where accurate estimates of infection times help ascertain if vaccine-elicited immune protection wanes over time.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

BEAST

The Bilinear Ensemble Actuation Synthesis Toolkit (BEAST) is a computational platform that optimizes time-varying control signals to achieve a specified transfer of states governed by bilinear ensemble systems in which model parameters are subject to uncertainty.

Zlotnik, anatoly↗

DOE OSTI2020

The Polar Vortex and Extreme Weather: The Beast from the East in Winter 2018

Public attention has recently focused on high-impact extreme weather events in midlatitudes that originate in the sub-Arctic. We investigate movements of the stratospheric polar vortex (SPV) and related changes in lower atmospheric circulation during the February-March 2018 “Beast from the East” cold winter event that dramatically affected much of Europe and north-central North America. This study demonstrates that the movement of the SPV is a key linkage in late winter subarctic and northern midlatitude extreme weather events. February–March 2018 saw two types of subarctic-midlatitude weather connections. In the first type, the SPV was displaced from the pole to lower latitudes over North America in February and then was found over northern Siberia in March. Mid-February and mid-March are examples of persistent near vertically aligned geopotential height structures of the atmospheric circulation. These structures over North America and Eurasia advected cold Arctic air southward. The second type of cold surface event was associated with a weak regional SPV and a sudden stratospheric warming event over Europe during the second half of February. These late winter linkage events that arise through dynamic instabilities of the SPV are more common in the last decade, but the potential role of enhanced Arctic amplification is uncertain.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

ACCESS and LRG-BEASTS: A Precise New Optical Transmission Spectrum of the Ultrahot Jupiter WASP-103b

We present a new ground-based optical transmission spectrum of the ultrahot Jupiter WASP-103b (T{sub eq}=2484 K). Our transmission spectrum is the result of combining five new transits from the ACCESS survey and two new transits from the LRG-BEASTS survey with a reanalysis of three archival Gemini/GMOS transits and one VLT/FORS2 transit. Our combined 11-transit transmission spectrum covers a wavelength range of 3900–9450 Å with a median uncertainty in the transit depth of 148 parts per million, which is less than one atmospheric scale height of the planet. In our retrieval analysis of WASP-103b’s combined optical and infrared transmission spectrum, we find strong evidence for unocculted bright regions (4.3σ) and weak evidence for H{sub 2}O (1.9σ), HCN (1.7σ), and TiO (2.1σ), which could be responsible for WASP-103b’s observed temperature inversion. Our optical transmission spectrum shows significant structure that is in excellent agreement with the extensively studied ultrahot Jupiter WASP-121b, for which the presence of VO has been inferred. For WASP-103b, we find that VO can only provide a reasonable fit to the data if its abundance is implausibly high and we do not account for stellar activity. Our results highlight the precision that can be achieved by ground-based observations and the impacts that stellar activity from F-type stars can have on the interpretation of exoplanet transmission spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Scoping Study for Fast Flux Testing in the Advanced Test Reactor

The value of fast spectrum reactors remains prominent in the nuclear technology portfolio. The performance of these reactors can be maximized with advancements in nuclear fuel technologies, but development of these technologies is currently held back by lack of fast spectrum test reactors available to the United States. Spectral modification of experiment positions in the thermal spectrum Advanced Test Reactor (ATR) has long been used to support fast reactor fuel development, but these methods have not been progressed to their full potential. This study investigated the use of concentric rings of aluminum-clad fuel plates in ATR flux traps and thermal neutron absorbing filters to increase fast neutron flux on test specimens. This concept was termed the Boosted Energy Advanced Spectrum Test (BEAST). This approach will enable irradiation of advanced fuel designs in prototypic-length fuel pins and representative flux environment to support post irradiation exams, enable transient testing, and produce the type of data that will permit lead test assembly irradiations in true Sodium Fast Reactors (SFRs) when they become available. Neutronic predictions were performed to investigate BEAST design options and thermal hydraulic models were produced to ensure feasibility of BEAST. Two versions were considered based on the geometric limitations of ATR’s small and large flux traps. The small version was found to be preferable due to slightly higher fast flux and fast-to-thermal neutron ratio. Perhaps more influentially, the small flux trap option was also preferred to avoid conflict with ongoing very high temperature reactor fuel irradiation programs in ATR’s large northeast flux trap. The small flux trap option provided less than half the test volume of the large version, but still had adequate volume for seven SFR pins in cross section which could be stacked two-high in ATR’s 1.2m long core to accommodate up to 14 EBR-II size pins. The preference for the small flux trap configuration should be revisited if additional collaborative test programs emerge with the need to irradiate a significant volume of additional specimens. Calculations were performed regarding a lithium deuteride ring to convert thermal neutrons into 14 MeV fusion neutrons. At the time this report was written these calculations were partially complete and it remains to be seen whether the concept would be worth including in BEAST. Given the preference for the small flux trap option, which does not afford enough room for the 14 MeV ring, it was concluded to defer future work on the lithium deuteride ring. This decision could be revisited if fusion material research programs emerge for collaborative testing in BEAST. A cadmium-lined specimen holder design was found to be adequate in filtering thermal neutrons and preferred over other neutron absorbers based on past experience with cadmium baskets. It was acknowledged that cadmium-bearing hardware would become depleted and need to be replaced occasionally, which appeared feasible from a mechanical design perspective. Neutronic studies investigated different enrichment levels in the booster fuel using uranium-molybdenum alloy dispersion fuel which has performed well in past ATR irradiations. Both options were able to drive fuel pins to SFR-like fission heating rates. The high enriched booster fuel option outperformed the low enriched option by ~20% on key metrics including fast flux and fast-to-thermal ratio, but the low enriched option was favored in order to broaden options for potential fuel suppliers. The preferred BEAST design options including cadmium filter with low enriched booster fuel in the small flux trap configuration was predicted to achieve 6.2E14 n/cm2sec fast flux (>0.1 MeV) with a fast-to-thermal ratio of 44.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Training for Decommissioning and Waste Management - Competence in the Field of Nuclear Engineering - 20137

Due to the phase-out of nuclear power and the reorganization of the participating organizations in Germany, the demand for qualified personnel has increased. But the number of nuclear study programs has rapidly decreased in Germany, although qualified employees are needed for the upcoming tasks in nuclear decommissioning. The solution for those challenging tasks can only be achieved through a strategic approach, involving all stakeholders. AiNT supports this process by offering a tailor-made Education and Training (E and T) program in cooperation with a wide range of partners and initiating the project BEAST (Building competence - Expert knowledge - Applied techniques - Safe decommissioning - Train fellows) as part of the OECD NEA framework Nuclear Education, Skills and Technology (NEST) program. This paper describes the current situation in Germany, provides insight into the education and training program of AiNT, and presents the project BEAST. We are currently looking for international partner institutions that would like to cooperate with us within the framework of the BEAST project and expand the range of topics. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Constellation's best estimate alternate source term methodology overview

Safety analyses for a nuclear power plants need to consider postulated accidents that results in at risk of accidental release of radiation. The regulations require plant specific safety analysis reports to include an evaluation of the requirements of 10CFR50.67. Such a safety analysis report mandates limits such that calculated radiological consequences relative to certain dose locations do not exceed a total effective dose equivalent (TEDE) limits following a postulated release of radioactivity. Calculations are performed to estimate the radiological consequences, in terms of dose, to people and equipment to ensure the estimated doses are within the prescribed limits. Analysis should demonstrate, with reasonable assurance, that these prescribed limits are complied with. Conventional methodologies utilize conservative approaches to address lack of uncertainty quantification in the utilized approaches, methods, and/or inputs. These built-in excess conservatisms often result in compounding effects and hence overly conservative results in the estimated radiological consequences, which leads to inaccurate margin evaluation for operation and accident mitigation. Therefore, evaluating accurate dose consequences is needed for both operational and safety reasons. The research documented in this paper provides an overview of Constellation's Best Estimate Alternate Source Term (BEAST) Methodology. BEAST methodology relies upon the use of realistic yet bounding input distributions for key analysis parameters, which replaces use of conservative deterministic singular inputs that bound overall analysis domain. This approach enables evaluating a more accurate accident analysis response, while enabling a bounding licensing basis envelope via more accurate quantification of uncertainty in the application. Therefore, built-in margin for a given scenario is more accurately evaluated.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

What's the big deal with TA-55's trash?

There's a beast of hazardous waste, and we're learning how to tame it. Plutonium and production activities are ongoing at TA-55, which means the beast of hazardous waste is always looming around the corner. The Laboratory must dispose of this delicate type of waste properly and swiftly. Learning from previous snags and pitfalls in an incredibly complex process, TA-55 leadership and staff have worked together to greatly improve and streamline waste processes. The result: As of the last week of fiscal year 2020, 42 shipments containing 1,275 containers of transuranic (TRU) waste were sent to the Waste Isolation Pilot Plant (WIPP) in southern New Mexico, the nation’s only repository for defense-generated TRU waste. In FY 2019, we shipped less than half that amount.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

First 3D vector tracking of helium recoils for fast neutron measurements at Super$\mathrm{KEKB}$

Here we present results from the first deployment of novel, high definition, compact gas Time Projection Chambers (TPCs) with pixel chip readout as part of the BEAST II beam background measurement project at SuperKEKB. The TPCs provide detailed 3D imaging of ionization from neutron-induced nuclear recoils in a helium and carbon dioxide target gas mixture at standard temperature and pressure. We present the TPC performance and the neutron backgrounds observed during the initial stage of collider commissioning. We find excellent electron background rejection, leading to background-free nuclear recoil measurements above 50 keV ee , despite the extreme high-background environment. We measure an angular resolution better than 20° for recoil tracks longer than 1.7 mm, corresponding to an average ionization energy of approximately 100 keV ee . We also obtain the full 3D vector direction of helium recoils by utilizing charge profile measurements along the recoil axis, with a correct head/tail assignment efficiency of approximately 80%. With this performance, we present comparisons between measured and simulated event rates, recoil energy spectra, and directional distributions originating from beam–gas and Touschek beam losses at SuperKEKB. We utilize head/tail recognition to distinguish neutron components traveling with positive radial velocity in the Belle II coordinate system from those traveling in the opposite direction. Finally, we present a novel method of discriminating beam–gas interactions from Touschek beam losses that can eliminate the need for dedicated accelerator runs for background measurements. This method is still statistics-limited. However, future studies should be able to verify this method, which in turn could lead to neutron background analysis runs symbiotic with normal Belle II operation. The capabilities demonstrated here also suggest that high definition recoil imaging in gas TPCs is applicable to low energy, low-background experiments, such as directional dark matter searches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Measurements of beam backgrounds in SuperKEKB Phase 2

The high design luminosity of the SuperKEKB electron-positron collider will result in challenging levels of beam-induced backgrounds in the interaction region. Understanding and mitigating these backgrounds is critical to the success of the Belle II experiment. We report on the first background measurements performed after roll-in of the Belle II detector, utilizing both the BEAST II system of dedicated background sensors and the Belle II detector itself. Here we also report on first revisions to the background simulation made in response to our findings. Backgrounds measured include contributions from synchrotron radiation, beam-gas, Touschek, and injection backgrounds. At the end of Phase 2, single-beam backgrounds originating from the 4 GeV positron Low Energy Ring (LER) agree reasonably well with simulation, while backgrounds from the 7 GeV electron High Energy Ring (HER) are approximately one order of magnitude higher than simulation. We extrapolate these backgrounds forward and conclude it is safe to proceed to installation of the Belle II vertex detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Robotic sample changers for macromolecular X-ray crystallography and biological small-angle X-ray scattering at the National Synchrotron Light Source II

In this work, we present two robotic sample changers integrated into the experimental stations for the macromolecular crystallography (MX) beamlines AMX and FMX, and the biological small-angle scattering (bioSAXS) beamline LiX. They enable fully automated unattended data collection and remote access to the beamlines. The system designs incorporate high-throughput, versatility, high-capacity, resource sharing and robustness. All systems are centered around a six-axis industrial robotic arm coupled with a force torque sensor and in-house end effectors (grippers). They have the same software architecture and the facility standard EPICS-based BEAST alarm system. The MX system is compatible with SPINE bases and Unipucks. It comprises a liquid nitrogen dewar holding 384 samples (24 Unipucks) and a stay-cold gripper, and utilizes machine vision software to track the sample during operations and to calculate the final mount position on the goniometer. The bioSAXS system has an in-house engineered sample storage unit that can hold up to 360 samples (20 sample holders) which keeps samples at a user-set temperature (277 K to 300 K). The MX systems were deployed in early 2017 and the bioSAXS system in early 2019.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Phylodynamics of SARS-CoV-2 Lineages B.1.1.7, B.1.1.529 and B.1.617.2 in Nigeria Suggests Divergent Evolutionary Trajectories

Background: The early months of the COVID-19 pandemic were characterized by high transmission rates and mortality, compounded by the emergence of multiple SARS-CoV-2 lineages, including Variants of Concern (VOCs). This study investigates the phylodynamic and spatio-temporal trends of VOCs during the peak of the pandemic in Nigeria. Methods: Whole-genome sequencing (WGS) data from three major VOCs circulating in Nigeria, B.1.1.7 (Alpha), B.1.617.2 (Delta), and B.1.1.529 (Omicron), were analyzed using tools such as Nextclade, R Studio v 4.2.3, and BEAST X v 10.5.0. The spatial distribution, evolutionary history, viral ancestral introductions, and geographic dispersal patterns were characterized. Results: Three major lineages following WHO nomenclature were identified: Alpha, Delta, and Omicron. The Delta variant exhibited the widest geographic spread, detected in 14 states, while the Alpha variant was the least distributed, identified in only eight states but present across most epidemiological weeks studied. Evolutionary rates varied slightly, with Alpha exhibiting the slowest rate (2.66 × 10 −4 substitutions/site/year). Viral population analyses showed distinct patterns: Omicron sustained elevated population growth over time, while Delta declined after initial expansion. The earliest Times to Most Recent Common Ancestor (TMRCA) were consistent with the earliest outbreaks of SARS-CoV-2 globally. Geographic transmission analysis indicated a predominant coastal-to-inland spread for all variants, with Omicron showing the most diffuse dispersal, highlighting commercial routes as significant drivers of viral diffusion. Conclusion: The SARS-CoV-2 epidemic in Nigeria was characterized by multiple variant introductions and a dominant coastal-to-inland spread, emphasizing that despite lockdown measures, commercial trade routes played a critical role in viral dissemination. These findings provide insights into pandemic control strategies and future outbreak preparedness.

Nigeria↗

DOE OSTI2022

Application of Constellation's best estimate alternate source term methodology

Safety analyses for a nuclear power plants need to consider postulated accidents that results in a risk of accidental release of radiation. The regulations require plant specific safety analysis reports to include an evaluation of the requirements of 10CFR50.67. Such a safety analysis report mandates limits such that calculated radiological consequences at certain locations do not exceed established limits in 10CFR50.67 following a postulated release of radioactivity. Analyses should demonstrate, with reasonable assurance, that these prescribed limits are complied with. Conventional methodologies utilize conservative approaches to address lack of uncertainty quantification in the utilized approaches, methods, and/or inputs. These built-in excess conservatisms often result in with compounding effects and hence overly conservative results in the estimated radiological consequences, which leads to inaccurate margin evaluation for operation and accident mitigation. Therefore, evaluating accurate dose consequences is needed for both operational and safety reasons. This paper illustrates the use of the best estimate source term (BEAST) methodology to the case of the loss of coolant accident (LOCA) dose analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗