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DOE OSTI2020

Advances in soft X-ray RIXS for studying redox reaction states in batteries

Redox (reduction and oxidation) chemistry provides the fundamental basis for numerous energy-related electrochemical devices. Detecting the electrochemical redox chemistry is pivotal but challenging because it requires independent probes of the cationic and anionic redox states at different electrochemical states. Here, the synchrotron-based soft X-ray mapping of resonant inelastic X-ray scattering (mRIXS) has recently emerged as a powerful tool for exploring such states in electrochemical devices, especially batteries. High-efficiency mRIXS covers the energy range of the absorption edge with the extra dimension of information on the emitted photon energies. In this frontier article, we review recent representative demonstrations of utilizing soft X-ray mRIXS for detecting the novel chemical state during electrochemical operation and for quantifying the cationic redox reactions through inverse partial fluorescence yield analysis (mRIXS-iPFY). More importantly, the non-divalent states of oxygen in electrodes involving oxygen redox reactions could be reliably captured by mRIXS, with its reversibility quantified by the intensity variation of the characteristic mRIXS feature through a super-partial fluorescence yield analysis (mRIXS-sPFY). These recent demonstrations inspire future perspectives on using mRIXS for studying the complex phenomena in energy materials, with both technical and scientific challenges in RIXS theory, in situ/operando experiments, and spatially resolved RIXS imaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Los Alamos Enterprise Analysis and Data System (LEADS)

The Los Alamos Enterprise Analysis and Data System (LEADS) is an integrated database system and analysis application used to examine the Laboratory’s assets and equities. The data mapping framework is structured to follow laboratory organizations, programs, geographical technical areas, and other functional groupings, such as facilities and equipment. LEADS application goal is to quantify the size and information related to the current condition of assets and equities. The data and inter-dependent relationships allow for insights and further analyses to be conducted of current program-of-records, the laboratory agenda, and “what-if” scenario studies. The understanding and the outputs of this application will support understanding of the laboratory’s current state, planning, and decision-making processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Analysis Program 2021 Annual Progress Report

During fiscal year 2021 (FY 2021), the U.S. Department of Energy Vehicle Technologies Office (VTO) funded analysis projects supportive of VTO’s goals to pursue early-stage research in vehicle and mobility system technologies to reduce petroleum dependence, increase energy reliability and security, improve transportation affordability, and promote economic growth. VTO analysis projects result in a foundation of data, analytical models, and applied analyses that provide insights into critical transportation energy problems and assist in research investment prioritization and portfolio planning. This document presents a brief overview of VTO analysis efforts and progress for projects funded in FY 2021. Each of the progress reports includes project objectives, approach, and highlights of the technical results that were accomplished during the fiscal year (FY).

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Advances in geophysical forensic event monitoring

Forensic analysis of man-made, non-nuclear events (such as industrial accidents, explosion experiments and mine collapses) has become more frequent and detailed owing to advancements in geophysical monitoring. Here, in this Technical Review, we demonstrate how geophysical forensic monitoring using seismic, infrasound and hydroacoustic recordings provides insights on events in the solid earth, atmosphere and underwater. Advanced techniques, including machine-learning-based models, have been developed to detect, identify and investigate these events, providing information on location, subevents, sources and explosive yield. The increase in data availability, application of advanced methods and computation and the growth of multitechnology approaches have increased the accuracy of forensic event analysis and enabled more realistic characterization of uncertainties. For example, the 2020 Beirut explosion in Lebanon demonstrated that various seismic, acoustic and other methods could be used to estimate explosive yield (and yield uncertainties) of about 1 ktonne, providing confidence in the application of these methods to smaller events where data are available. However, forensic investigations remain largely limited to known events with identified sources. Increased access to data, sophisticated analysis methods and high-resolution earth models will improve forensic event analysis further, enabling civil and scientific applications, such as localization in the search for the lost ARA San Juan submarine.

geophysics↗

DOE OSTI2021

Analysis of Defense Waste Processing Facility Sample: Recycle Collection Tank Sample Batch 4945

The Savannah River National Laboratory (SRNL) was requested by Savannah River Remediation (now Savannah River Mission Completion (SRMC)), through a Technical Task Request, to characterization the “as-received” Recycle Collection Tank (RCT) Sample identified as sample batch 4945 [Sludge Receipt and Adjustment Tank (SRAT) batch 796)], which was delivered to SRNL Shielded Cells on January 28, 2021. The RCT characterization data will be used as input to the Defense Waste Processing Facility (DWPF) Recycle Diversion Project. This RCT report is the first of three sample characterization reports that will be used for this DWPF Project. The other DWPF reports will involve the characterization of the Off-Gas Condensate Tank (OGCT) and the Slurry Mix Evaporator Condensate Tank (SMECT) samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Analysis of Defense Waste Processing Facility Sample: Recycle Collection Tank Sample Batch 4945

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Air Quality Analysis and Tools For Policy

South Asia is home to some of the most significant air quality challenges in the world. More than 99% of the region’s population is exposed to unhealthy fine particulate matter (PM2.5) concentrations, as defined by the World Health Organization. Recent policy initiatives in South Asia show that air quality policy is a priority, given the health impacts of air pollution. At the same time, capacity and data to assess and address air pollution remains limited in many areas. The main objective of this report is to outline a set of publicly-available tools that can be used to inform policies to improve air quality in South Asia. The report primarily focuses on tools such as emission inventories and integrated modeling systems with country-level resolution and illustrates their air quality assessment capabilities through examples and brief technical summaries. The report focuses on: (a) the Community Emissions Data System (CEDS) that provides historical emissions of key pollutants for all countries in South Asia, and (b) profiles an analysis of Indian air pollution and policy scenarios, using several integrated modeling tools. Both of these examples draw on recent research and data that outlines the scale of the challenge as well as the policy options for reducing air pollution in the region. The report concludes with key recommendations for regional stakeholders working towards mitigating air pollution in South Asia.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Sensitive Top-Down Proteomics Analysis of a Low Number of Mammalian Cells Using a Nanodroplet Sample Processing Platform

Top-down proteomics is a powerful tool for characterizing genetic variations and post-translational modifications at intact protein level. That being said, one significant technical gap of top-down proteomics is the inability to analyze low amount of biological samples, which limits its access to isolated rare cells, fine-needle aspiration biopsies, and tissue substructures. Herein, we developed an ultrasensitive top-down platform by incorporating a microfluidic sample preparation system, termed nanoPOTS (Nanodroplet Processing in One pot for Trace Samples), into a top-down proteomics workflow. A unique combination of a nonionic detergent dodecyl-ß-D-maltopyranoside (DDM) with urea as protein extraction buffer significantly improved both protein extraction efficiency and sample recovery. We hypothesize that the DDM detergent improves protein recovery by efficiently reducing non-specific adsorption of intact proteins on container surfaces, while urea serves as a strong denaturant to disrupt noncovalent complexes and release intact proteins for downstream analysis. The nanoPOTS-based top-down platform reproducibly and quantitatively identified ~170 to ~620 proteoforms from ~70 to ~770 HeLa cells containing ~10 to ~115 ng of total protein. A variety of post-translational modifications including acetylation, myristoylation, and iron binding were identified using only less than 800 cells. We anticipate the nanoPOTS top-down proteomics platform will be broadly applicable in biomedical researches, particularly where clinical specimens are not available in amounts amenable to standard workflows.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Land of Opportunity: Potential for Renewable Energy on Federal Lands

Renewable energy (RE) in the United States has historically been deployed primarily on private lands, but the growing interest in RE development, generally across the country and specifically on federal lands, raises questions about the potential for RE on public lands. This study seeks to estimate RE technical potential on federal lands and project the amount of RE to be developed on federal lands under decarbonization scenarios for the contiguous United States. The study applied a combination of high-resolution geospatial analysis and power sector modeling and relied on multiple partner federal agencies and land administrators from the Bureau of Land Management, the U.S. Fish and Wildlife Service, the U.S. Forest Service, the U.S. Department of Defense, and the U.S. Department of Energy. In our reference siting access case, we estimate 44 million acres of federal land across the contiguous United States is potentially suitable for UPV development, which corresponds to a capacity technical potential of 5,750 gigawatts (GW) (Figure ES-1). Federal land area available for wind development is similar to UPV but wind’s generating capacity technical potential is lower (875 GW). The technical potential is estimated for two geothermal technologies, hydrothermal and enhanced geothermal systems (EGS), both of which have a smaller amount of federal land available for development (12 and 27 million acres, respectively). However, in terms of capacity, the technical potential for EGS (975 GW) is approximately equal to wind’s technical potential and there is an estimated 130 GW of hydrothermal potential. We also developed cases with more-limited land available for UPV and wind (for federal and non-federal lands) resulting in 96% reduction of wind capacity potential and 70% reduction for UPV. In a case with additional constraints applied to non-federal lands only (Limited Private), the overall (federal and non-federal) technical potential declines but the share of that technical potential on federal lands is higher than in the other siting cases. The technical potential is the maximum amount that could be developed, but only a small fraction would be developed or needed in the future. Across seven scenarios that achieve 100% carbon-free electricity by 2035, we estimate 26 GW to 270 GW of RE capacity could be deployed on federal lands by 2035. The three central scenarios have 51–84 GW of RE deployed by 2035 and requiring about 500,000 to 1,000,000 acres of total land area. Direct land consumption is less than total land use required, thus enabling co-use opportunities. The large technical potential estimates and the increasing deployment projections from the collection of scenarios show the opportunities for RE development on federal lands. Capturing these opportunities-while minimizing conflicts with other land uses, federal department or agency missions, and public interest, and simultaneously maximizing the economic, grid, and social value of the projects-would require collaborative planning among federal land administrators, grid planners, project developers, the public, and other stakeholders.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Cooperative Research and Development Agreement between National Energy Technology Laboratory and Gas Technology Institute (Abstract)

Hydrogen has the potential to play an important role in decarbonizing energy-intensive sectors, and credible and open-source protocols are needed to vet the environmental credibility of a specific production pathway, given the variability even among the same technologies. Stakeholders and markets lack consistent, transparent, technical tools and protocols to assess the carbon intensity of hydrogen production at the asset level. Gas Technology Institute (GTI) and S&P Global Platts have launched the Open Hydrogen Initiative (OHI), a new collaboration focused on brining industry within the hydrogen marketplace together to provide further transparency into the environmental greenhouse gas (GHG) impact of hydrogen production. As part of this initiative, GTI has invited NETL to participate in the effort because of NETL’s deep expertise and capabilities in Life Cycle Analysis. Therefore, NETL is joining forces with the Gas Technology Institute (GTI) to build a measurement tool, accompanying protocols, and confidence score of the quality of the measurement. This CRADA effort provides the technical research collaboration support with GTI that will be used in the broader Open Hydrogen Initiative that can provide stakeholders the technical tools and protocols to decarbonize energyintensive sectors.

08 HYDROGEN↗

DOE OSTI2020

Addressing qubits with a software-defined radio FPGA (Full Technical Final Report)

Superconducting transmons can be configured as qubits and can also be used for weak signal axion searches. During a prior LDRD (17-ERD-006), a robust capability for system simulation and analysis, algorithm development, algorithm to FPGA workflow and experimental measurements was developed. During that project it was determined that a new software-defined radio FPGA would be a significant improvement in cost, simplicity, and software maintainability over the X6-1000M FPGA plus RF front-end system that had been used. In this Feasibility Study, we successfully developed the interface to the new NI USRP-2954R SDR platform, generated and optimized the VHDL of the existing algorithms, and experimentally tested the new FPGA system on real qubit in the laboratory. These tests showed it had the same SNR on weak measurements as the prior FPGA.

42 ENGINEERING↗

DOE OSTI2022

Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels: 2021 State of Technology

Each year the U.S. Department of Energy Bioenergy Technologies Office (BETO) assesses progress in their research and development efforts toward sustainable production of renewable fuels (DOE 2016) through the annual state of technology (SOT) assessment. The SOT assessment evaluates the impact of the year’s research progress on the modeled minimum fuel selling price (MFSP) for selected biofuel conversion pathways and measures the current state of the technology relative to defined goal case projections. Supply chain sustainability analysis to track and guide research toward improved greenhouse gas (GHG) emissions, energy usage, water usage and other environmental metrics for the pathway is performed by Argonne National Laboratory (Cai et al. 2018, 2020). Technical and cost targets for a projected goal case set for the year 2022 were previously established for the wet waste hydrothermal liquefaction (HTL) and biocrude upgrading pathway and summarized in a design report (Snowden-Swan et al. 2017). Process performance advancements made for HTL and biocrude hydrotreating have resulted yearly reductions in the modeled MFSP relative to the initial SOT (2018) (Snowden-Swan et al. 2020, 2021). This report summarizes the research and associated techno-economic analysis (TEA) for the pathway 2021 SOT. Methods and economic assumptions for the nth plant analysis used for the TEA are consistent with the design report (Snowden-Swan et al. 2017), with the exception of updates in the modeled cost year (2016) and income tax rate (21%).

09 BIOMASS FUELS↗

DOE OSTI2022

Economic analysis of precious metal recovery from electronic waste through gas-assisted microflow extraction

The recycling of end-of-life (EoL) electronic products is motivated by the enormous investment of resources in their creation and the environmental concerns associated with electronic waste (e-waste). Hydrometallurgical methods that utilize conventional leaching and solvent extraction are often applied to extract target materials from e-waste; however, these techniques have significant technical and economic limitations when extracting high-value, low concentration metals from complex waste streams. This study proposes and evaluates a novel process based on gas-assisted microflow extraction (GAME) that efficiently recovers precious metals from waste printed circuit boards (WPCBs). Further, an economic analysis is conducted to verify the economic feasibility of the GAME-based process at an industrial scale. The economic outputs are further investigated to identify the most cost-effective production strategies, particularly with respect to the plant feedstock rate. It is envisioned that this study may establish a paradigm for making economically-informed decisions for sustainable technologies.

42 ENGINEERING↗

DOE OSTI2026

Development and Implementation of a New AI-Based Tool to Support Fast Reactor Software Model Generation and Validation

This report summarizes FY26 work to develop Maggie, an artificial intelligence-based assistant designed to support software model generation and validation activities for fast reactor analysis codes. The project established a modular, code-agnostic software architecture that separates reusable agent capabilities from code-specific knowledge and tools, with initial implementation focused on the FRP-supported fast reactor safety analysis code SAS4A/SASSYS1 (SAS). A curated SAS-specific knowledge base was assembled from the code manual, training materials, historical analysis reports, and representative input files, and was integrated through retrieval-augmented generation to ground Maggie’s responses in authoritative sources. Maggie was deployed on the internal Argonne network, where it demonstrated practical user-facing capability as a chatbot for answering natural language questions about SAS and retrieving relevant technical information. Demonstration cases also showed that Maggie can generate useful snippets of SAS input for selected modeling tasks, while highlighting current limitations in reliability and consistency for more complex input generation tasks. Overall, the FY26 effort established the technical foundation for an AI-assisted capability intended to improve the efficiency, consistency, and accessibility of fast reactor software model development at Argonne and, with further improvements, to support eventual use by the broader fast reactor community, including industry users of FRP-supported analysis tools.

Thomas, Rachel [Argonne National Laboratory (ANL),↗

DOE OSTI2021

Stress analysis using direct-S wavelets produced by a vertical vibrator

We have determined how to extract the azimuth of maximum horizontal stress (SHmax) in deep rocks by doing a simple 360° mathematical rotation of a downgoing direct-S wavelet generated at the baseplate of a surface-based vertical vibrator. We worked with direct-S wavelets that travel through stressed rocks to a deep horizontal vertical seismic profile (VSP) geophone. We find that the azimuth where a polarity reversal occurs in mathematical rotations of this downgoing direct-S wavelet defines the azimuth of the SHmax in the overlying rocks. We tested this direct-S wavelet rotation method for determining the SHmax azimuth at a site in the Illinois Basin using legacy VSP data acquired in 2013. SHmax azimuths indicated by this simple wavelet-rotation method were determined when vertical vibrators were stationed at zero offset, at far offset, and at different azimuths around a VSP receiver well. These VSP-based SHmax azimuths agreed with the azimuth of the SHmax found by traditional minifrac tests in the VSP receiver well. This simple VSP data analysis procedure for detecting the azimuth of maximum horizontal stress has never, to our knowledge, been reported or discussed in the geophysical literature. This technical finding should be of interest to the worldwide geophysical community, especially to people who need to monitor how stress fields shift when fluids are injected into, or extracted from, deep porous reservoirs.

Geochemistry & Geophysics↗

DOE OSTI2020

Initial Radiation of Nuclear Power Plant Components (CRADA NFE-17-06892 Final Report)

As advanced reactor concepts are developed, instrumentation and control (I&C) cables and sensors will play a significant role in assuring their operation is well understood, and safety-related process information can be collected reliably over the course of their design life. As a first step to develop acceptance criteria and define the limits of currently available nuclear I&C cable and sensor technology, a collaboration between Oak Ridge National Laboratory and Analysis and Measurement Services (AMS) Corporation was initiated under the Gateway for Accelerated Innovation in Nuclear (GAIN) Program. This collaborative effort focused on providing technical information related to the combined thermal and radiation aging of nuclear power plant (NPP) cables, companion NPP cable insulation samples, and two prototype temperature and two pressure sensors. This work was carried out using the instrumented gamma irradiation system that is part of the High Flux Isotope Reactor Gamma Irradiation Facility (HFIR GIF). This system provided the opportunity for the condition of the prototype sensors to be tracked during the irradiation in order to determine their functional limits with greater granularity when compared to a simple irradiation insertion at the HFIRGIF. Experimental assemblies for sensor irradiation were successfully completed, and sensor irradiation to accumulated dose of 3000 kGy at a rate of approximately 6 kGy/hr was carried out. Two prototype temperature assemblies were continuously monitored during exposure to 3000 kGy and found to have no observable degradation from the irradiation. Two pressure sensors were first irradiated to 1000 kGy. At which point, one of the sensors was found to operate normally; however, a second sensor failed the operability test. The operable pressure sensor output was then continuously monitored from 1000 kGy to 3000 kGy. The sensor output exhibited steady trendable drift versus the accumulated radiation dose. At the conclusion of the irradiation, the four test sensors were released for laboratory calibration checks. The calibration check of the temperature sensors found no significant change after irradiation compared to baseline measurements before irradiation; however, both pressure sensors failed the post-test calibration checks and both sensors were not functioning properly. These results will help inform sensor manufacturers and I&C design engineers of potential limitations of these types of sensors for use in high radiation environments associated with the compact configuration of new Small Modular Reactors (SMRs) such as NuScale’s reactor power module. Irradiations on NPP cables and companion samples were not completed due to programmatic delays, however a path forward that was based on lessons learned from this project was defined to accommodate future, comparable instrumented gamma irradiations at the HFIR GIF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Renewable Portfolio Standard Assessment for Alaska's Railbelt

This memorandum for the Governor of Alaska evaluates the technical feasibility of reaching 80% renewable electricity by 2040 in the Railbelt corridor of Alaska, which represents 75% of Alaska's electric load. This analysis was developed to inform renewable energy portfolio standard (RPS) legislation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗