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DOE OSTI2022

BASS. XXV. DR2 Broad-line-based Black Hole Mass Estimates and Biases from Obscuration

We present measurements of broad emission lines and virial estimates of supermassive black hole masses (M BH ) for a large sample of ultrahard X-ray-selected active galactic nuclei (AGNs) as part of the second data release of the BAT AGN Spectroscopic Survey (BASS/DR2). Our catalog includes M BH estimates for a total of 689 AGNs, determined from the Hα, Hβ, Mg II λ2798, and/or C IV λ1549 broad emission lines. The core sample includes a total of 512 AGNs drawn from the 70 month Swift/BAT all-sky catalog. We also provide measurements for 177 additional AGNs that are drawn from deeper Swift/BAT survey data. We study the links between M BH estimates and line-of-sight obscuration measured from X-ray spectral analysis. We find that broad Hα emission lines in obscured AGNs ($\mathrm{log}({N}_{{\rm{H}}}/{\mathrm{cm}}^{-2})\gt 22.0$) are on average a factor of ${8.0}_{-2.4}^{+4.1}$ weaker relative to ultrahard X-ray emission and about ${35}_{-12}^{\,+7}$% narrower than those in unobscured sources (i.e., $\mathrm{log}({N}_{{\rm{H}}}/{\mathrm{cm}}^{-2})\lt 21.5$). This indicates that the innermost part of the broad-line region is preferentially absorbed. Consequently, current single-epoch M BH prescriptions result in severely underestimated (>1 dex) masses for Type 1.9 sources (AGNs with broad Hα but no broad Hβ) and/or sources with $\mathrm{log}({N}_{{\rm{H}}}/{\mathrm{cm}}^{-2})\gtrsim 22.0$. We provide simple multiplicative corrections for the observed luminosity and width of the broad Hα component (L[bHα] and FWHM[bHα]) in such sources to account for this effect and to (partially) remedy M BH estimates for Type 1.9 objects. As a key ingredient of BASS/DR2, our work provides the community with the data needed to further study powerful AGNs in the low-redshift universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

IceCat-1: The IceCube Event Catalog of Alert Tracks

We present a catalog of likely astrophysical neutrino track-like events from the IceCube Neutrino Observatory. IceCube began reporting likely astrophysical neutrinos in 2016, and this system was updated in 2019. The catalog presented here includes events that were reported in real time since 2019, as well as events identified in archival data samples starting from 2011. We report 275 neutrino events from two selection channels as the first entries in the catalog, the IceCube Event Catalog of Alert Tracks, which will see ongoing extensions with additional alerts. The Gold and Bronze alert channels respectively provide neutrino candidates with a 50% and 30% probability of being astrophysical, on average assuming an astrophysical neutrino power-law energy spectral index of 2.19. For each neutrino alert, we provide the reconstructed energy, direction, false-alarm rate, probability of being astrophysical in origin, and likelihood contours describing the spatial uncertainty in the alert's reconstructed location. We also investigate a directional correlation of these neutrino events with gamma-ray and X-ray catalogs, including 4FGL, 3HWC, TeVCat, and Swift-BAT.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

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↗

DOE OSTI2020

Comprehensive Land Use and Environmental Stewardship

Comprehensive Land Use and Environmental Stewardship (CLUES) Report serves as a summary document of the land use and environmental stewardship activities occurring on the Idaho National Laboratory (INL) Site (Desert) and the Research and Education Campus (REC) within Idaho Falls. Land and facility use planning and decisions at the INL Site are guided by a comprehensive planning process in accordance with the United States (U.S.) Department of Energy (DOE) Order 430.1C, “Real Property Asset Management,” which states "Establish a data-driven, risk-informed, performance-based approach to the life-cycle management of real property assets that aligns the real property portfolio with DOE mission needs; acquire, manage, positively account for, and dispose of real property assets in a safe, secure, cost-effective, and sustainable manner; and ensure the real property portfolio is appropriately sized, aligned, and in the proper condition to support efficient mission execution." Land use planning, like Campus Master Planning and 5-Year Facility Planning, provides a means for better, more sustainable use of the INL Site in a coordinated effort to ensure current and future mission needs are met, including acquisition, recapitalization, maintenance, disposition, real property utilization and long-term stewardship. This document and all functions of INL are guided by the DOE Vision for INL and the INL Mission and builds on the baseline established in the FY 2015 CLUES Report. However, it delivers a revised structure with focus on new resource management zones, which provide organization of key management considerations and access restrictions to optimize land use and environmental stewardship. A new set of thematic Guiding Principles presented in this report provide the intent and sustainable management direction to protect the INL Site natural environment. They demonstrate that the mission and vision of DOE and INL can be realized with inclusion of first of a kind technology, private sector development, and globally recognized testing and demonstration. This CLUES Report encourages comprehensive management decision-making with additional resource discussions for sustainability, the built environment, and the ecological landscape at the INL Site. Enhanced resource considerations and trends emphasize the importance of air, land use, environmental, subsurface, and cultural resources. The INL Site supports exceptional and interdependent resources. A diversity of bat species are accommodated by culturally significant caves distributed around the Site. Big game species like elk, deer, and moose seek vegetation communities which are protected by long-term stewardship and monitoring programs.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Performance Evaluation of Distributed Energy Resource Management Algorithm in Large Distribution Networks

This paper presents performance evaluation of hierarchical optimization and control for distributed energy resource management system (DERMS) in large distribution networks via an advanced hardware-in-the-loop (HIL) platform. The HIL platform provides realistic testing in a laboratory envi-ronment, including the accurate modeling of a full-scale dis-tribution system of 11,000 nodes, the DERMS software con-troller, and 90 power hardware photovoltaics (PVs) and bat-tery inverters. The applied DERMS algorithm is designed based on a real-time optimal power flow algorithm and im-plemented with acceleration design that performs fast dis-patch of simulated PVs and real physical hardware DER devices every 4 seconds.

distributed energy management system (DERMS)↗

DOE OSTI2020

Brine Availability Test in Salt, a Heated Borehole Experiment at the Waste Isolation Pilot Plant, New Mexico, USA - 20233

The Brine Availability Tests in Salt is a US Department of Energy Office of Nuclear Energy supported activity as part of the Spent Fuel and Waste Disposition Campaign where we are performing simultaneous heated and control experiments in adjacent horizontal boreholes in the WIPP Salt Disposal Investigation drifts as part of experimental Phase 1. Phase 1a of BATS, a low-cost, small spatial-scale experiment performed in order to design instrumentation and methods for further experimentation in the URL, has been completed (June 2018 - May 2019) and is described elsewhere. In coincidence with multiple physical parameters that will be measured over the duration of the experiment, we will be measuring the liquid and vapor phases of H{sub 2}O as well as its isotopic content (not measured in Phase 1a). Three different forms of water occur in natural salts: as fluid in macro scale (mm size) inclusions, as intergranular free H{sub 2}O and as H{sub 2}O incorporated in hydrous minerals. Each of these forms has potentially different stable isotope signatures and will be influenced differentially by heat induced transport and by interaction with introduced tracers. Continuous measurement of vapor phase H{sub 2}O isotopes during borehole heating will be impacted by several effects: 1) evaporation as liquid brine flows into the borehole and evaporates completely or partially into the dry N{sub 2} stream; 2) steam from dehydration of hydrous minerals, that may enter the borehole; and 3) hydrous minerals that may form in the borehole (preferentially incorporating heavier isotopes). The continuous time series collected over the course of the heating test will be combined with analyses of pre-test and post-test collected samples of test site salt to investigate the contributions of each of the three water types as H{sub 2}O is mobilized due to the effects of heating. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

A Systematic Evidence Based Performance Approach to Regulation of Nuclear Sites in England and Wales - 20058

The Environment Agency for England has developed a systematic evidence-based approach to pursue our strategic environmental objectives for the regulation of nuclear sites. We use an annual evidence review process to ensure effective and efficient targeting of limited resources to achieve those objectives. Over the last 8 years, we have been developing and refining this approach to ensure risk-based and value driven regulation. The approach comprises nuclear site and nuclear sector review processes known as Site Environment Review (SER) and Nuclear Environment Review (NER). This approach complements our regulation of nuclear site permit holders under the Environmental Permitting Regulations (EPR). We deliver our regulation of nuclear sites in England and Wales alongside the Office for Nuclear Regulation. The SER process involves the lead regulator for each nuclear site assessing the permit holder's environmental performance across 14 themes, set within the context of the site's main activities and associated waste disposals. Our themes include environmental leadership, resources and climate change, radioactive waste management, facility management and decommissioning, groundwater, and environmental radiological protection. We use evidence from site inspections and working within our subject matter groups to grade current and predicted future environmental performance. We are particularly interested in sustainability and the application of Best Available Techniques (BAT) to prevent the creation, and minimise the disposal, of radioactive wastes. We use risk analysis (strengths, weaknesses, threats and opportunities) to examine performance against our strategic environmental objectives, which are set out, in our 5-year Nuclear Delivery Plan (NDP). The output supports the targeting of our resources at each nuclear site. We consult the relevant permit holders on the SER priorities and use their feedback to refine our plans. We expect all permit holders to take account of our priorities when considering their own programmes of work, objectives and plans. The NER process brings together what we learn and achieve through regulation across the sector. It provides input to planning priorities, supported by qualitative and semi-quantitative evidence. It covers the 28 nuclear sites in England and Wales and spans the same 14 environmental themes. During the process we collate, compile and summarise evidence from the SERs and other sources such as inspection reports and evidence from our other nuclear work programmes. The output is the NER annual report. This provides a snapshot of the status of the nuclear sector and gives insights to enable us to regulate more efficiently and effectively. It also takes account of cross-cutting issues and risks such as changes in international standards, domestic policy, regulatory framework, domestic standards and guidance, learning from experience such as incidents, events and good practice, and innovation, research and development. It provides graphics that illustrate the grading of environmental performance for the nuclear sector across the fourteen environmental themes. This analysis allows benchmarking of nuclear site's environmental performance and the visualisation provides a convenient comparison of performance across themes, sites, and over time. We use this intelligence to inform our investment in training and development of our staff, and our cross-cutting engagement on strategic issues with government, the Nuclear Decommissioning Authority (NDA) and other corporate organisations. Adopting this approach can provide benefits with organisational reputation, stakeholder participation and ensuring value from the public investment. This paper describes the history of the SER/NER process, a selection of outputs from the process and ideas for improvement. The paper will be of interest to other regulators and organisations across the world that are interested in supporting continuous improvement. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session One - Abridged

The TADA BESS Supply Chain Workshops are designed to equip participants with the knowledge and tools necessary to address the evolving challenges at the intersection of battery energy storage systems (BESS), cybersecurity, and supply chain vulnerabilities. The workshops emphasize the application of Cyber-Informed Engineering (CIE) principles using INL’s procurement guide and the CIE-BAT tool. Attendees will develop risk-based security strategies and actionable compliance roadmaps tailored to their BESS projects. Additionally, the program fosters a collaborative network of practitioners and provides guidance on navigating emerging regulatory requirements, including FEOC rules under the OBBB framework, to assess and enhance organizational readiness. This is Session 1 of 3.

25 - ENERGY STORAGE↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session Two

25 - ENERGY STORAGE↗

DOE OSTI2025

BESS Digital Assurance, Supply Chain Risk Management, and Emerging Regulation Session One

25 - ENERGY STORAGE↗

DOE OSTI2024

A New Method for Creating Structured High-Performance Current Collectors for Electrochemical Applications

A significant challenge in many electrochemical systems is finding a stable, high-performing current collector material that is mechanically robust, adaptable in form factor, and free of precious metals. Titanium electrodes are robust in many of these regards but exhibit poor charge transfer performance due to self-passivation. Herein, a new materials processing paradigm based on the titanium/titanium nitride (Ti/TiN) system which allows for robust, stable, and low-resistance current collectors of arbitrary form factor is presented. Specifically, a gas-nitriding process for 3D-printed titanium electrodes that results in a 20-fold improvement of charge transfer characteristics relative to the untreated material is outlined. The ability to utilize 3D-structured current collectors with a net 40-fold improvement in performance over nonstructured electrodes is further demonstrated. This novel approach to creating electrochemical current collectors requires minimal laboratory resources and can be widely adapted for a variety of applications, including desalination, electrolysis, energy storage, and basic research. In conclusion, the work described herein provides both a means for accelerating research and opens the door to hierarchical tuneability for enhanced performance.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Electrochemically controlled solid liquid interfaces probed with lab-based X-ray photoelectron spectroscopy

Not Available

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Utilizing high-purity carbon dioxide sources for algae cultivation and biofuel production in the United States: Opportunities and challenges

Not Available

09 BIOMASS FUELS↗

DOE OSTI2024

Chemical state of nickel nanoparticles during the oxygen evolution reaction in a carbonate-bicarbonate buffer solution

The chemical state of nickel anodes during the oxygen evolution reaction can impact their electrocatalytic performance. Here, X-ray photoelectron and absorption spectroscopies reveal the chemical state of nickel nanoparticles under oxygen evolution reaction conditions in amildly alkaline carbonate-bicarbonate buffer solution. Ni 2+ and Ni 3+ species are observed at the reaction onset potential with a 7:4 ratio, with no remaining metallic nickel. These species include NiO, which increasingly converts to other Ni 2+ and Ni 3+ species once the potential is increased above the onset potential. Conversely, when a 20-nm-thick nickel film is used instead of nickel nanoparticles, a significant amount of metallic nickel remains in the inner layers. Nickel nanoparticles also undergo significant morphological and structural changes during the reaction, as evidenced by ex situ transmission electron microscopy. Amorphization of the nanoparticles is attributed to significant H 2 O incorporation, with the oxygen intensity increasing both in operando and ex situ measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Balancing Water Sustainability and Productivity Objectives in Microalgae Cultivation: Siting Open Ponds by Considering Seasonal Water-Stress Impact Using AWARE-US

Microalgae have great potential as an energy crop. Scaling-up algal biofuel production in the United States (US) should be done with careful attention to water stress. This study evaluates the regional and seasonal water-stress impact of potential algae-pond deployments in the US. Three site-selection strategies focusing on biomass yield, water-use efficiency (WUE), and water-stress impact, respectively, are applied and compared to meet a US algae biomass production target of 30 million metric tons/yr ash-free dry weight, which converts to 20.8 billion L renewable diesel, via hydrothermal liquefaction. Ranking algae ponds based on biomass yield leads to freshwater consumption of 2.66 km3/yr, resulting in the highest water-stress impact (39.1 US equivalent km3). Under the WUE scenario, water consumption is reduced by 81%, but biomass yield is reduced by 12%. In contrast, adding a water-stress constraint to the biomass-yield ranking reduces water consumption by 50% and water-stress impact by 97%, with a small yield reduction (1.7%). Results show that pond location has a significant effect on water stress and that water stress is not proportional to water consumption or yield. Furthermore, capturing seasonal water patterns is critical for planning because sites in water-abundant regions can have short-term but significant water-stress impacts.

algae, Biofuel, water scarcity footprint, hydrothe↗

DOE OSTI2024

Measuring the Stable Isotope Composition of Water in Brine from Halite Fluid Inclusions and Borehole Brine Seeps Using Cavity Ring-Down Spectroscopy

Not Available

58 GEOSCIENCES↗

DOE OSTI2025

Copper-dependent halogenase catalyses unactivated C−H bond functionalization

Carbon–hydrogen (C–H) bonds are the foundation of essentially every organic molecule, making them an ideal place to do chemical synthesis. The key challenge is achieving selectivity for one particular C(sp 3 )−H bond. In recent years, metalloenzymes have been found to perform C(sp 3 )−H bond functionalization. Despite substantial progresses in the past two decades, enzymatic halogenation and pseudohalogenation of unactivated C(sp 3 )−H—providing a functional handle for further modification—have been achieved with only non-haem iron/α-ketoglutarate-dependent halogenases, and are therefore limited by the chemistry possible with these enzymes. Here, in this work, we report the discovery and characterization of a previously unknown halogenase ApnU, part of a protein family containing domain of unknown function 3328 (DUF3328). ApnU uses copper in its active site to catalyse iterative chlorinations on multiple unactivated C(sp 3 )−H bonds. By taking advantage of the softer copper centre, we demonstrate that ApnU can catalyse unprecedented enzymatic C(sp 3 )−H bond functionalization such as iodination and thiocyanation. Using biochemical characterization and proteomics analysis, we identified the functional oligomeric state of ApnU as a covalently linked homodimer, which contains three essential pairs—one interchain and two intrachain—of disulfide bonds. The metal-coordination active site in ApnU consists of binuclear type II copper centres, as revealed by electron paramagnetic resonance spectroscopy. This discovery expands the enzymatic capability of C(sp 3 )−H halogenases and provides a foundational understanding of this family of binuclear copper-dependent oxidative enzymes.

biocatalysis↗

DOE OSTI2025

Joint neutrino oscillation analysis from the T2K and NOvA experiments

The landmark discovery that neutrinos have mass and can change type (or flavour) as they propagate—a process called neutrino oscillation—has opened up a rich array of theoretical and experimental questions being actively pursued today. Neutrino oscillation remains the most powerful experimental tool for addressing many of these questions, including whether neutrinos violate charge-parity (CP) symmetry, which has possible connections to the unexplained preponderance of matter over antimatter in the Universe. Oscillation measurements also probe the mass-squared differences between the different neutrino mass states (Δ$m^2$), whether there are two light states and a heavier one (normal ordering) or vice versa (inverted ordering), and the structure of neutrino mass and flavour mixing. Here we carry out the first joint analysis of datasets from NOvA and T2K, the two currently operating long-baseline neutrino oscillation experiments (hundreds of kilometres of neutrino travel distance), taking advantage of our complementary experimental designs and setting new constraints on several neutrino sector parameters. This analysis provides new precision on the $Δm_{32}^2$ mass difference, finding $-2.43_{−0.03}^{+0.04}$ x $10^{-13}$ $\textrm{eV}^2$ in the normal ordering and $-2.43^{+0.03}_{-0.04}$ x $10^{-13}$ $\textrm{eV}^2$ in the inverted ordering, as well as a 3σ interval on δ CP of [−1.38π, 0.30π] in the normal ordering and [−0.92π, −0.04π] in the inverted ordering. The data show no strong preference for either mass ordering, but notably, if inverted ordering were assumed true within the three-flavour mixing model, then our results would provide evidence of CP symmetry violation in the lepton sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗