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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

FY22 Progress on Computational Modeling of the Water-Based NSTF

This report summarizes the system-level modeling effort by Argonne National Laboratory (Argonne) of the Natural convection Shutdown heat removal Test Facility (NSTF) in FY22. As an extension of the effort from FY21, this year’s work focuses primarily on the two-phase modeling of the NSTF using RELAP5-3D, particularly with the inclusion of the cavity model. The results from simulations were used to compare against experimental data for benchmarking purposes of the RELAP5 deck. Additionally, RELAP5 was used as a predictive tool to guide planned test operations and identify expected system behaviors. In the first part of this report, details are provided of the cavity omitted model where heat flux is applied directly as a boundary condition to the risers. The general trend predicted by the RELAP5 model matches that from the experimental data when a single-phase natural circulation flow is first established, followed by an oscillatory two-phase period and finally a stable two-phase flow. However, the onset of oscillations is predicted early by the model due to the smaller thermal mixing region in the tank. However, by expanding the simulated thermal mixing region in the tank, the onset of oscillations predicted by the model is able to match that from the experiment. These oscillations where studied in depth and are deduced to be flashing-induced instability. The model was then modified to simulate an accident scenario case where a representative heat load based on the full-scale Framatome’s 625 MW t SC-HTGR was applied directly to the riser channels. The simulated initial and boundary conditions were identical to those performed experimentally, facilitating direct comparisons between the predicted and experimental results. It was determined that the results showed some discrepancies remain, likely due to the overprediction of vapor generation rate by the computer model. In the second part of this report, the cavity model is re-introduced where it is observed that the RELAP5 prediction is now able to capture the major trends of the observed flow commonly observed during two-phase conditions. However, the onset of oscillations is once again predicted early by the model, possibly caused by the underprediction of heat loss from the heater and cavity. This is likely due to the omission of support structures in the cavity that can act as additional pathways for heat to escape to the environment. To overcome the underprediction of heat loss, part of the insulation surrounding the cavity side panels and the back of the heaters are removed to allow heat to escape directly to the environment, which then improves the RELAP5 prediction. Parametric studies are also performed to investigate the effects of heater power, tank inventory level, and tank gas space pressure on flow behaviors, also in direct comparison to conditions tested experimentally. User option-61 in the RELAP5-3D input deck, which changes the heat transfer coefficient correlations used for calculating the vapor generation, is also investigated where it is found that by enabling the option, the overall duration of oscillations is increased and matches that from the experiment better. The RELAP5 model is further benchmarked with a header inlet- throttling case where it is observed that the prediction from the model fails to capture some major features observed in the experiment. By using a modified loss coefficient curve for the valve, the accuracy of the prediction is improved where most of the major features observed in the experiment are predicted by the model. Lastly, the model is benchmarked with an inventory depletion scenario where it is observed that despite the modeling limitation of RELAP5, the prediction shows good agreement with the experimental data where major trends and features are captured by the model. Future work will see continued development of the current RELAP5-3D input deck of the NSTF to both improve the accuracy of the model’s predictive capability and continuing serving the experimental program. The mutually beneficial relationship between analysis and experimental efforts has become integral to the parent NSTF program, and the greater objective to fully understand and accurately predict the heat removal performance of a full scale RCCS concept.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Water Management Strategies for Improved Coalbed Methane Production in the Black Warrior Basin

The modern coalbed methane industry was born in the Black Warrior Basin of Alabama and has to date produced more than 2.6 trillion cubic feet of gas and 1.6 billion barrels of water. The coalbed gas industry in this area is dependent on instream disposal of co-produced water, which ranges from nearly potable sodium-bicarbonate water to hypersaline sodium-chloride water. This study employed diverse analytical methods to characterize water chemistry in light of the regional geologic framework and to evaluate the full range of water management options for the Black Warrior coalbed methane industry. Results reveal strong interrelationships among regional geology, water chemistry, and gas chemistry. Coalbed methane is produced from multiple coal seams in Pennsylvanian-age strata of the Pottsville Coal Interval, in which water chemistry is influenced by a structurally controlled meteoric recharge area along the southeastern margin of the basin. The most important constituents of concern in the produced water include chlorides, ammonia compounds, and organic substances. Regional mapping and statistical analysis indicate that the concentrations of most ionic compounds, metallic substances, and nonmetallic substances correlate with total dissolved solids and chlorides. Gas is effectively produced at pipeline quality, and the only significant impurity is N{sub 2}. Geochemical analysis indicates that the gas is of mixed thermogenic-biogenic origin. Stable isotopic analysis of produced gas and calcite vein fills indicates that widespread late-stage microbial methanogenesis occurred primarily along a CO{sub 2} reduction metabolic pathway. Organic compounds in the produced water appear to have helped sustain microbial communities. Ammonia and ammonium levels increase with total dissolved solids content and appear to have played a role in late-stage microbial methanogenesis and the generation of N{sub 2}. Gas production tends to decline exponentially, whereas water production tends to decline hyperbolically. Hyperbolic decline indicates that water volume is of greatest concern early in the life of a coalbed methane project. Regional mapping indicates that gas production is controlled primarily by the ability to depressurize permeable coal seams that are natively within the steep part of the adsorption isotherm. Water production is greatest within the freshwater intrusion and below thick Cretaceous cover strata and is least in areas of underpressure. Water management strategies include instream disposal, which can be applied effectively in most parts of the basin. Deep disposal may be applicable locally, particularly where high salinity limits the ability to dispose into streams. Artificial wetlands show promise for the management of saline water, especially where the reservoir yield is limited. Beneficial use options include municipal water supply, agricultural use, and industrial use. The water may be of use to an inland shrimp farming industry, which is active around the southwestern coalbed methane fields. The best opportunities for beneficial use are reuse of water by the coalbed methane industry for drilling and hydraulic fracturing. This research has further highlighted opportunities for additional research on treatment efficiency, the origin of nitrogen compounds, organic geochemistry, biogenic gas generation, flow modeling, and computer simulation. Results of this study are being disseminated through a vigorous technology transfer program that includes web resources, numerous presentations to stakeholders, and a variety of technical publications.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Nine Canyon Long-Duration Energy Storage: A Feasibility Study

The Nine Canyon Long Duration Energy Storage (LDES) Feasibility Study explores the technical and economic viability of deploying advanced energy storage technologies at Energy Northwest's (EN) Nine Canyon (9C) Wind Project site in Benton County, Washington. Supported by the Washington State Department of Commerce and the U.S. Department of Energy’s Office of Electricity under its LDES Voucher Program, the study represents a collaborative effort between EN, Pacific Northwest National Laboratory (PNNL), and ARES North America. At the core of this effort is the development of a generalized techno-economic modeling framework and evaluation tool designed to assess the value proposition of LDES projects across a variety of contexts. The modeling tool is technology-agnostic and accommodates user-defined parameters such as rated power, energy duration, round-trip efficiency, capital and operational costs, and dispatch constraints. It also integrates economic inputs, including market prices, energy revenue structures, and financing parameters to evaluate performance through key metrics. The tool provides utilities with a transparent, adaptable platform to support decision-making, investment prioritization, and portfolio planning for various storage technologies. To guide scenario design and interpretation, the study first surveyed the LDES technology landscape, including lithium-ion batteries, flow batteries, non-hydro gravity storage, and thermo-mechanical systems, comparing cost trajectories, technical performance, safety and hazards, materials sourcing and recyclability, and spatial/siting considerations. This literature-grounded review highlights technology trade-offs and reinforces the need to align technology choice with site characteristics, use cases, and project objectives. A companion chapter examines ownership structures (EN ownership, third-party ownership, shared models) and offtake options (energy marketing, capacity/energy PPAs, time-of-use PPAs, block-delivery PPAs, and tolling), where PPAs (power purchase agreements) represent contractual arrangements for buying and selling electricity. The chapter also highlights implications for risk allocation, capital access, operational control, and revenue certainty. The study also evaluates supervisory control and data acquisition (SCADA) and transmission interconnection pathways, options include upgrading the existing SCADA or deploying a dedicated LDES controller, with attention to protection schemes, data telemetry, cybersecurity, and regulatory coordination with BPA. In addition, an ARES-specific geotechnical and hydrology assessment presented in the appendix screens multiple corridors for slope stability, bearing capacity, cut-and-fill magnitude, and stormwater behavior.

25 ENERGY STORAGE↗
DOE OSTI2022

The Regulatory Treatment of Low Frequency External Events as Part of a Risk-Informed, Performance-Based Approach

To assist the developing advanced reactor industry in future licensing efforts, the U.S. Department of Energy Advanced Reactor Demonstration Program Regulatory Development area initiated a project at Argonne National Laboratory to examine the regulatory treatment of external hazards as part of a risk-informed performance-based (RIPB) licensing framework. A RIPB licensing framework for advanced reactors built on establishing an affirmative safety case offers the benefits of increased flexibility regarding key design and licensing decisions based on a detailed assessment and understanding of plant risk. Historically, reactor licensing addressed events of very low frequency primarily through the application of design margin and defense-in-depth philosophy. In contrast, RIPB approaches attempt to evaluate these scenarios at a level of detail commensurate with their risk, which often necessitates an explicit treatment of their frequency and associated consequence. While the detailed analysis of low frequency events provides insights that can help justify alternative treatments to past conservatism, the findings are dependent on the quality and confidence associated with the analyses. The assessment of external hazards presents a unique challenge, as their potential frequency of occurrence, especially of large magnitude events, is inherently uncertain given the long return periods in question. This project aims to identify the benefits and challenges of such approaches for advanced reactor vendors and aid in the development of consistent and appropriate analysis methodologies. The paper summarizes project findings and explores the application of various approaches for different external hazards. In addition, the current work also evaluates the application of the quantitative health objectives as a limit on external event risk, as they are a potential regulatory requirement under the current draft 10 CFR Part 53, which is a new technology-neutral reactor licensing pathway in the U.S.

Grabaskas, David↗
DOE OSTI2025

DeFault: DEep‐Learning‐Based FAULT Delineation Using the IBDP Passive Seismic Data at the Decatur CO2 Storage Site

Abstract The carbon capture, utilization, and storage (CCUS) framework is an essential component in reducing greenhouse gas emissions, with its success hinging on the comprehensive knowledge of subsurface geology and geomechanics. Passive seismic event relocation and fault detection offer vital insights into subsurface structures and the ability to monitor fluid migration pathways. Accurate identification and localization of seismic events, however, face significant challenges, including the necessity for high‐quality seismic data and advanced computational methods. To address these challenges, we introduce a novel deep learning method, , specifically designed for passive seismic source relocation and fault delineating for passive seismic monitoring projects. By leveraging data domain‐adaptation, allows us to train a neural network with labeled synthetic data and apply it directly to field data. Using , the passive seismic sources are automatically clustered based on their recording time and spatial locations, and subsequently, faults and fractures are delineated accordingly. We demonstrate the efficacy of on a field case study involving injection related microseismic data from Decatur, Illinois area. Our approach accurately and efficiently relocated passive seismic events, identified faults and could aid in potential damage induced by seismicity. Our results highlight the potential of as a valuable tool for passive seismic monitoring, emphasizing its role in ensuring CCUS project safety. This research bolsters the understanding of subsurface characterization in CCUS, illustrating machine learning’s capacity to refine these methods. Ultimately, our work has significant implications for CCUS technology deployment, an essential strategy in combating climate change. Plain Language Summary In our quest to tackle climate change, we use a strategy known as carbon capture, utilization, and storage (CCUS) to keep greenhouse gases out of the atmosphere. This strategy relies heavily on our ability to understand what's happening deep under the earth's surface. To make sure we store super critical safely, we need to accurately map out the geological structure, especially faults, but this is tough without high‐quality data and complex computer programs. We've developed a new tool called “DeFault,” which uses advanced machine learning to improve how we find and map these underground features. “DeFault” is smart enough to learn from numerically simulated data and then apply what it’s learned to real‐world situations. It groups together seismic activity—tiny tremors and shifts in the earth—based on when and where they happen, which helps us spot where there might be cracks or faults. We tested “DeFault” in Illinois, where CO 2 is injected underground, and it successfully pinpointed where these tremors occurred and mapped out the faults, helping to prevent accidents accurately in the future. Our study shows that “DeFault” will be a powerful ally in making CCUS safer and more effective, especially for the Illinois Basin Decatur Project. Key Points Faults and fractures introduced by carbon storage can be monitored by passive seismicity DeFault algorithm enables an automatic process for accurate and efficient passive seismic event locating and clustering

58 GEOSCIENCES↗
DOE OSTI2018

Production of Th 229 for medical applications: Excitation functions of low-energy protons on Th 232 targets

As a part of a general program to evaluate production routes for 229 Th, we studied production of 229 Th via proton-induced reactions on 232 Th targets bombarded with low-energy protons, E p ≤ 40MeV. The reported excitation functions include those for proton-induced reactions on natural thorium yielding to 228,229,230&232 Pa isotopes; 232 Th( p,xn ) reactions, where x=1, 3, 4, and 5, at proton energy ranges of 12–40 MeV. Although the data for 232 Th(p,n) 228 Pa, 232 Th(p,3n) 230 Pa, and 232 Th(p,5n) 232 Pa reactions were deduced by direct analysis of the thorium foils after irradiation, the data for 232 Th(p,4n) 229 Pa were obtained by radiochemical techniques. The half-life of 229 Pa was evaluated and determined to be 1.55 ± 0.01 d. Further, the α-branching ratio, α/(α + EC) of 229 Pa was evaluated to be 0.53 ± 0.10% by allowing 229 Pa to decay for ~7d, then chemically extracting and quantifying the 225 Ac (t 1/2 = 10.0±0.1d) from 229 Pa samples. In addition, we report the effective production cross section of 229 Th in a thick 232 Th target in the proton energy range of 23–33 MeV. The peak of the excitation function for the 232 Th(p,4n) 229 Pa reaction occurs at 162 ± 14 mb and E p =29.7±0.5MeV. This is only slightly larger than the effective cross section for the 232 Th(p,x) 229 Th reaction (obtained from a thick target experiment). This data indicates that the 232 Th(p,4n) 229 Pa reaction is the major reaction pathway for the cumulative 232 Th(p,x) 229 Th reaction cross section in this energy range. The measured cross sections were compared with theoretical cross sections using the simulation codes Particle and Heavy Ion Transport code System (PHITS) and Monte Carlo Neutral Particle 6 (MCNP6). Furthermore, at proton energy ranges of 12–33 MeV, the cumulative excitation function predicted by PHITS for the reactions leading to 229 Th was in close agreement with the experimental function, whereas the function predicted by MCNP6 was a factor of two higher at the peak of the excitation function.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Land management strategies for improving water quality in biomass production under changing climate

Here, the Corn Belt states are the largest corn-production areas in the United States because of their fertile land and ideal climate. This attribute is particularly important as the region also plays a key role in the production of bioenergy feedstock. In much of the nation, agricultural nutrients are a primary cause of water quality degradation. This study focuses on potential change in streamflow, sediment, nitrogen, and phosphorus due to climate change and land management practices in the South Fork Iowa River (SFIR) watershed, Iowa. Thirty-six projections from select Regional Climate Models (RCM) for Representative Concentration Pathways (RCP) 2.5, 4.5, and 8.5 were used to develop climate change scenarios for the SFIR watershed and incorporated into the Soil and Water Assessment Tool (SWAT). The watershed is covered primarily with annual crops (corn and soybeans). Three scenarios of land use change and conservation practices were further developed to examine their impacts on water quality under historical and modeled future climate. With cropland conversion to switchgrass, stover harvest, and best management practices (BMPs) (such as establishing riparian buffers and applying cover crops) significant reductions in nutrients were observed in the SFIR watershed under historical climate and future climate scenarios. Under historical climate, suspended sediment (SS), total nitrogen (N), and phosphorus (P) at the outlet point of the SFIR watershed could decrease by up to 56.7%, 32.0%, and 16.5%, respectively, compare with current land use when a portion of the cropland is converted to switchgrass and cover crop is in place. Climate change could cause an increase in 12.0% (SS), 4.7% (N), and 7.7% (P) from current land use. This increase could be mitigated through land management and practices by 53.6% (SS), 27.8 (N), and 7.0% (P). Climate change reduced crop yield. Nutrient and sediments loadings distributed heterogeneously across the watershed. Water footprint analysis further revealed changes in green water that are highly dependent on land management scenarios. The study highlights the versatile approaches in landscape management that are available to address climate change adaptation and acknowledged the complex nature of different perspectives in water sustainability. Further study involving implementing landscape design and management using long-term field to watershed water monitoring data is necessary to verify the findings and moving towards watershed specific regional programs for climate adaptation.

09 BIOMASS FUELS↗
DOE OSTI2018

An Information Template for Evaluating the Relative Priority of Remediation Projects that Pose a Risk to Receptors - 18674

The U.S. Department of Energy (DOE) has one of the largest remediation tasks in the world, in terms of the number of sites, the complexity of individual sites, the number of remediation projects at individual sites, and the full range of stakeholders involved. The question of how to decide what projects to initiate, at any point of time and how to prioritize the deployment of resources for these tasks, occurs both within and among sites. The Consortium for Risk Evaluation developed a Risk-informed Prioritization Framework for Oak Ridge Reservation. Our goal was to develop a risk-informed methodology for prioritizing remediation projects for the Department of Energy's Oak Ridge Reservation that can be adapted to other remediation projects elsewhere. The heart of the framework is a template that includes information about each site necessary to make prioritization decisions. The information in the template describes the environment (hazard, pathway, consequences), the receptors (workers, public, ecological) and the risk management considerations (cost, risk reduction effectiveness, capacity, efficiency and sequencing). The questions in the template provide a wide range of information that managers and regulators need to make decisions, and that Tribes and the public need to evaluate the efficacy of remediation decisions. Completing the template will also help identify data gaps, model parameters needed, and the agencies or individuals responsible for obtaining the information. The information presented in the Template will be useful for regulators (DOE, Environmental Protection Agency, states, Tribes), managers and workers at the sites, trustees of natural resources, site neighbors, and the general public, but more importantly, provides an example of information needed to rate the priority of remediation projects. DOE, other federal and state trustees, and regulators were included in all phases of the development, including the scope, overseeing its development, and evaluation of projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

An Evidence-Based Evaluation of the Cumulative Effects of Tidal Freshwater and Estuarine Ecosystem Restoration on Endangered Juvenile Salmon in the Columbia River: Final Report

The listing of 13 salmon and steelhead stocks in the Columbia River basin (hereafter collectively referred to as “salmon”) under the Endangered Species Act of 1973, as amended, has stimulated tidal wetland restoration in the lower 235 kilometers of the Columbia River and estuary for juvenile salmon habitat functions. The purpose of the research reported herein was to evaluate the effect on listed salmon of the restoration effort currently being conducted under the auspices of the federal Columbia Estuary Ecosystem Restoration Program (CEERP). Linking changes in the quality and landscape pattern of tidal wetlands in the lower Columbia River and estuary (LCRE) to salmon recovery is a complex problem because of the characteristics of the ecosystem, the salmon, the restoration actions, and available sampling technologies. Therefore, we designed an evidence-based approach to develop, synthesize, and evaluate information to determine early-stage (~10 years) outcomes of the CEERP. We developed an ecosystem conceptual model and from that, a primary hypothesis that habitat restoration activities in the LCRE have a cumulative beneficial effect on juvenile salmon. There are two necessary conditions of the hypothesis: • habitat-based indicators of ecosystem controlling factors, processes, and structures show positive effects from restoration actions, and • fish-based indicators of ecosystem processes and functions show positive effects from restoration actions and habitats undergoing restoration. Our evidence-based approach to evaluate the primary hypothesis incorporated seven lines of evidence, most of which are drawn from the LCRE. The lines of evidence are spatial and temporal synergies, cumulative net ecosystem improvement, estuary-wide meta-analysis, offsite benefits to juvenile salmon, landscape condition evaluation, and evidence-based scoring of global literature. The general methods we used to develop information for the lines of evidence included field measurements, data analyses, modeling, meta-analysis, and reanalysis of previously collected data sets. We identified a set of 12 ancillary hypotheses regarding habitat and salmon response. Each ancillary hypothesis states that the response metric will trend toward conditions at relatively undisturbed reference sites. We synthesized the evidence for and against the two necessary conditions by using eleven causal criteria: strength, consistency, specificity, temporality, biological gradient, plausibility, coherence, experiment, analogy, complete exposure pathway, and predictive performance. Our final evaluation included cumulative effects assessment because restoration is occurring at multiple sites and the collective effect is important to salmon recovery. We concluded that all five lines of evidence from the LCRE indicated positive habitat-based and fish-based responses to the restoration performed under the CEERP, although tide gate replacements on small sloughs were an exception. Our analyses suggested that hydrologic reconnections restore access for fish to move into a site to find prey produced there. Reconnections also restore the potential for the flux of prey from the site to the main stem river, where our data show that they are consumed by salmon. We infer that LCRE ecosystem restoration supports increased juvenile salmon growth and enhanced fitness (condition), thereby potentially improving survival rates during the early ocean stage.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Principles of water oxidation and O2-based hydrocarbon transformation by multinuclear catalytic sites

Abstract The central thrust of this integrated experimental and computational research program was to obtain an atomistic-level understanding of the structural and dynamic factors underlying the design of catalysts for water oxidation and selective reductant-free O2-based transformations. The focus was on oxidatively robust polyoxometalate (POM) complexes in which a catalytic active site interacts with proximal metal centers in a synergistic manner. Thirty five publications in high-impact journals arose from this grant. I. Developing an oxidatively and hydrolytically stable and fast water oxidation catalyst (WOC), a central need in the production of green fuels using water as a reductant, has proven particularly challenging. During this grant period we have designed and investigated several carbon-free, molecular (homogenous), oxidatively and hydrolytically stable WOCs, including the Rb8K2[{Ru4O4(OH)2(H2O)4}(γ-SiW10O36)2]·25H2O (1) and [Co4(H2O)2(α-PW9O34)2]10- (2). Although complex 1 is fast, oxidatively and hydrolytically stable WOC, Ru is neither abundant nor inexpensive. Therefore, development of a stable and fast carbon-free homogenous WOC, based on earth-abundant elements became our highest priority. In 2010, we reported the first such catalyst, complex 2. This complex is substantially faster than 1 and stable under homogeneous conditions. Recently, we have extended our efforts and reported a V2-analog of the complex 2, i.e. [Co4(H2O)2(α-VW9O34)2]10- (3), which shows an even greater stability and reactivity. We succeeded in: (a) immobilizing catalysts 1 and 2 on the surface of various electrodes, and (b) elucidating the mechanism of O2 formation and release from complex 1, as well as the Mn4O4L6 “cubane” cluster. We have shown that the direct O-O bond formation is the most likely pathway for O2 formation during water oxidation catalyzed by 1. II. Oxo transfer catalysts that contain two proximal and synergistically interacting redox active metal centers in the active site form another part of considerable interest of our grant because species with such sites [including methane monooxygenase (MMO) and more] are some of the most effective oxygenase catalysts known. Our team conducted the following research on γ-M2-Keggin complexes: (a) investigated stability of the trimer [{Fe3(OH)3(H2O)2}3(γ-SiW10O36)3]15-, 4, in water, and developed the chemistry and catalysis of the di-iron centered POM, [γ(1,2)-SiW10{Fe(OH)}2O38]6-, 5, in organic solvents (Figure 2). We also study the thermodynamic and structural stability of γ-M2-Keggin in aqueous media for different M’s (d-electron metals). We have defined two structural classes of POMs with proximally bound d-electron metal centers. We refer to these structural isomers of the {γ-M2SiW10} family of POMs as “in-pocket” and “out-of pocket”. We have elucidated the factors controlling the structure and stability of the V, Fe, Ru, Tc, Mo and Rh derivatives of [(SiO4)M2(OH)2W10O32]4- using a range of computational tools. We have: (a) demonstrated that heteroatom X in these polyanions may function as an “internal switch” for defining the ground electronic states and, consequently, the reactivity of the γ-M2-Keggin POM complexes; (b) elucidated reactivity of divacant lacunary species and polyperoxotungstates (PPTs), {Xn+O4[WO(O2)2]4}n-, which could be degradation products of γ-M2-Keggin complexes in aqueous media; (c) elucidated the role of the POM ligand in stabilization of {Ru2} and {(Ru-oxo)2} fragments in the reactant and product of the reaction of {γ-[(Xn+O4)Ru2(OH)2W10O32]}(8-n)- (where X = Si4+, P5+ and S6+) with O2, and (d) the mechanisms of olefin epoxidation catalyzed by these di-d-transition metal substituted and divacant lacunary γ-M2-Keggin complexes. III. Complementing the efforts presented above was the development of less time-consuming but reasonably accurate computational methods allowing one to explore more deeply large catalytic systems. We developed Reactive Force Field (ReaxFF) to study interaction of the targeted POMs with water, proton and hydroxide ions in the liquid phase. We tested our ReaxFF parameters on the Lindqvist POMs, M6O19n-, where M = Nb and Ta. These parameters are made available as part of the ReaxFF code. In addition, we have developed parameters for Sc, Ti, Fe, Co and Ni in combination with H, C, N, O, as well as the same metal (M-M) for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method. Test calculations showed that the DFTB method with the present parameters in most cases reproduces structural properties very well. These parameters are made available as part of the DFTB code. Thus, this DOE BES funded research project has clarified several key areas impacting (a) water oxidation and O2-based hydrocarbon transformation, (b) stabilization of key structures and catalytic intermediates in such processes, (c) immobilization of molecular catalysts on metal oxide surfaces, and (d) application of optimal computational methods to study reaction dynamics in large systems.

58 GEOSCIENCES↗
DOE OSTI2017

III-V/Active-Silicon Integration for Low-Cost High-Performance Concentrator Photovoltaics

This FPACE project was motivated by the need to establish the foundational pathway to achieve concentrator solar cell efficiencies greater than 50%. At such an efficiency, DOE modeling projected that a III-V CPV module cost of $0.50/W or better could be achieved. Therefore, the goal of this project was to investigate, develop and advance a III-V/Si mulitjunction (MJ) CPV technology that can simultaneously address the primary cost barrier for III-V MJ solar cells while enabling nearly ideal MJ bandgap profiles that can yield efficiencies in excess of 50% under concentrated sunlight. The proposed methodology was based on use of our recently developed GaAsP metamorphic graded buffer as a pathway to integrate unique GaAsP and Ga-rich GaInP middle and top junctions having bandgaps that are adjustable between 1.45 – 1.65 eV and 1.9 – 2.1 eV, respectively, with an underlying, 1.1 eV active Si subcell/substrate. With this design, the Si can be an active component sub-cell due to the semi-transparent nature of the GaAsP buffer with respect to Si as well as a low-cost alternative substrate that is amenable to scaling with existing Si foundry infrastructure, providing a reduction in materials cost and a low cost path to manufacturing at scale. By backside bonding of a SiGe, a path to exceed 50% efficiency is possible. Throughout the course of this effort, an expansive range of new understanding was achieved that has stimulated worldwide efforts in III-V/Si PV R&D that spanned materials development, metamorphic device optimization, and complete III-V/Si monolithic integration. Highlights include the demonstration of the first ideal GaP/Si interfaces grown by industry-standard MOCVD processes, the first high performance metamorphic tunnel junctions designed for III-V/Si integration, record performance of specific metamorphic sub-cell designs, the first fully integrated GaInP/GaAsP/Si double (1.7 eV/1.1 eV) and triple (1.95 eV/1.5 eV/1.1 eV) junction solar cells, the first high performance GaAsP/Si double junction cell, the demonstration of a new method that allow for rapid, quantitative and non-destructive characterization of dislocations (ECCI-electron channeling contrast imaging), the first observation, explanation and solution of the now commonly reported lifetime degradation and recovery phenomena in III-V/Si MOCVD growth, the first demonstration of a high performance SiGe cell with a bandgap of 0.9 eV, amongst other highlights. The impact of the program on the international community has been significant. At the start of our FPACE1 project and for the immediate prior years, 1-2 conference papers/annually were presented at IEEE PVSC. Once FPACE1 commenced in 2011, related efforts sprouted across the US, Europe and Asia and by 2015 there were 26 papers presented on III-V/Si multijunctions in the 2015 PVSC, demonstrating the excitement that was stimulated by the results of this FPACE1 effort.

14 SOLAR ENERGY↗
DOE OSTI2021

3-D Geologic Controls of Hydrothermal Fluid Flow at Brady Geothermal Field, Nevada using PCA

In many hydrothermal systems, fracture permeability along faults provides pathways for groundwater to transport heat from depth. Faulting generates a range of deformation styles that cross-cut heterogeneous geology, resulting in complex patterns of permeability, porosity, and hydraulic conductivity. Vertical connectivity (a through going network of permeable areas that allows advection of heat from depth to the shallow subsurface) is rare and is confined to relatively small volumes that have highly variable spatial distribution. This local compartmentalization of connectivity represents a significant challenge to understanding hydrothermal circulation and for exploring, developing, and managing hydrothermal resources. Here, we present an evaluation of the geologic characteristics that control this compartmentalization in hydrothermal systems through 3-D analysis of the Brady geothermal field in western Nevada. A published 3-D geologic map of the Brady area is used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity. The 3-D distribution of these variables is compared to the distribution of productive and non-productive fluid flow intervals along production wells and non-productive wells via principal component analysis (PCA). This comparison elucidates which geologic and structural variables are most closely associated with productive fluid flow intervals. Results indicate that production intervals at Brady are located: (1) within or near to known and stress-loaded macro-scale faults, and (2) in areas of high fault and fracture density. This submission includes the published journal article detailing this work, the published 3-D geologic map of the Brady Geothermal Area used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity, 3-D well data, along which geologic data were sampled for PCA analyses, and associated metadata file. This work was done using existing R programs.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection

Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection Description This dataset contains input and output data for the manuscript Mongird, K. et al. (under review) titled "Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection". Input data corresponds to gridded spatial siting attributes that are necessary to conduct a random forest machine learning analysis of siting feature importance. Output data includes SHAP feature analysis outputs, and classification report values. For data on power plant siting results referred to in the manuscript, please refer to the CERF: IM3 Projected Western US Power Plant Locations data download page. The downloadable data includes values for eight different future scenarios for the Western US. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 Technical Information The dataset includes two sets of data files: (1) CERF gridded siting parameters and (2) Feature analysis outputs and classification reports. All downloadable data is in csv file format. Files with x/y coordinate information use the Albers Equal Area Conic projection (ESRI:102003). 1. CERF Gridded Siting Parameters This directory provides a balanced sample of gridded CERF siting parameters data for eight different scenarios for the Western US through 2055, seven different technologies, and eight timesteps. This data serves as input to the feature analysis. It contains the following parameters. region_name - name of region (i.e., state) sited - binary value representing whether the grid cell received a siting of that technology type (1=True) rcp - binary value representing scenario resource concentration pathway (0 = RCP4.5, 1 = RCP8.5) ssp - binary value representing scenario shared socioeconomic pathway (0 = SSP3, 1 = SSP5) climate - binary value representing cooler (0) or hotter (1) GCM forcing tech_name - generation technology name sited_year - year that values correspond to transmission_cost - cost of transmission interconnection pipeline_cost - cost of natural gas pipeline interconnection interconnection_cost - total interconnection cost (sum of transmission cost and gas pipeline cost) lmp - associated locational marginal value ($/MWh) associated with the grid cell, timestep, scenario, and technology xcoord - x-coordinate of location ycoord - y-coordinate of location 2a. Feature Analysis Output The dataset includes the feature analysis shap output for locational marginal price and interconnection cost. It contains the following parameters. technology - generator technology name scenario - name of scenario feature - name of feature, either locational_marginal_price or interconnection_cost value - the mean of absolute value of SHAP values for given feature 2b. Feature Analysis Classification Report This download includes the classification report associated with each random forest model. The dataset contains the following parameters. technology - generation technology name scenario - name of scenario test - one of precision (the proportion of predicted positives that are actually correct), recall (the proportion of actual positives that were correctly identified), f1-score (the harmonic mean of precision and recall) 0.0 - value of test for classification of 0 (grid cell not chosen for siting) 1.0 - value of test for classification of 1 (grid cell chosen for siting) accuracy - accuracy of model (i.e., fraction of all predictions that were right) macro avg - Simple average of test values for all classes weighted avg - Weighted average of test values for all classes, weighted based on Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License This data is made available under a CCBY4 License Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall [Pacific Northwest National Labor↗
DOE OSTI2018

Treatment of Problematic Reactive Metal Wastes Using the GeoMelt{sup R} In-Container Vitrification (ICV{sup TM}) Process - 18639

Decommissioning of sodium cooled reactors and fast reactor technologies have generated a number of reactive metal waste configurations that are problematic to treat and typically lack cost effective treatment methods and disposition options. As a result, Veolia Nuclear Solutions, under contract with Idaho National Laboratory (owned by the U.S. Department of Energy and managed and operated by Battelle Energy Alliance, LLC) demonstrated its GeoMelt{sup R} In-Container Vitrification (ICV){sup TM} technology to safely convert sodium metal to a non-reactive vitrified oxide form. The demonstration project, supported by glass formulation and crucible testing, consisted of a series of ICV{sup TM} melts that processed elemental sodium into stable non-reactive glass. Battelle Energy Alliance, LLC is evaluating the GeoMelt{sup R} technology as a means to safely and reliably convert radioactive reactive metal residues that contaminate components from sodium cooled reactors into waste forms that comply with existing disposition pathways. Reactive metal wastes at INL require treatment in order to remove the Resource Conservation and Recovery Act (RCRA) reactivity and ignitability characteristics in order to comply with land disposal restrictions. GeoMelt{sup R}, which is an alternative to other potential treatment approaches, provides a robust approach that chemically converts the reactive metals to an inert oxide while also immobilizing radionuclides in a vitrified waste form with durability equal to or better than vitrified nuclear fuel reprocessing wastes (very robust and inert waste forms). Most other treatment approaches generate hydrogen gas which is problematic. In 2016, Veolia Nuclear Solutions demonstrated the effectiveness of the GeoMelt{sup R} ICV{sup TM} process in deactivating reactive sodium metal. Crucible, bench-scale, and engineering-scale demonstrations were conducted on several surrogate waste configurations with various ratios of sodium metal and glassformers. Each ratio and configuration demonstrated complete deactivation of the surrogate sodium metal. Follow-on work in 2017 demonstrated the deactivation of reactive sodium by GeoMelt{sup R} ICV{sup TM} at a higher waste loading relative to previously demonstrated work performed in 2016. The higher waste loading optimized glass chemistry while enhancing the economical full-scale treatment of reactive metals. The GeoMelt{sup R} technology is a proven radioactive waste treatment technology capable of immobilizing radioactive wastes, including bulk rubble such as drums and other steel vessels usually without pretreatment. Utilizing the GeoMelt{sup R} technology to treat reactive metals eliminates pretreatment steps resulting from having to separate the reactive metal from steel containers or jackets as GeoMelt{sup R} can easily operate at temperatures sufficient to melt the steel and expose the reactive metal for treatment. Eliminating handling steps of reactive metals is a significant safety advantage since reactive metals are pyrophoric. The results of this two-year demonstration program and future planned activities are presented in the paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Multiphysics Simulations of MSRE with NEAMS Thermal Hydraulics Tools

This report documents the benchmarks being developed and simulations performed using tools and codes developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, utilizing MSRE experimental data. In FY23, three main work scopes were investigated under the NEAMS MSR work package at ANL. The first scope investigated the Griffin-SAM coupling model for simulating the pump startup transient experiment of MSRE. The analyses start with a simple model (single-channel, single-lattice), gradually adding more details (multi-channel, full-core) into the model. The results show that the reactivity loss curve is very sensitive to the axial boundary conditions and the radial core discretization. The simple model can predict a similar reactivity trend as that of the more sophisticated model, which is likely due to error cancellation. Accurately modeling the axial boundary condition may further improve the reactivity trend but would require significant efforts to generate the mesh of the MSRE inlet and upper plenum. The core channel radial discretization for the Griffin-SAM coupled model also depends on the flow distribution. Given the complex geometry in the inlet plenum, the flow distribution needed to be calculated from CFD analysis, which was performed using the NekRS code. This analysis employed a MSRE CAD model developed by Copenhagen Atomics. The CAD model was disassembled to keep the inlet plenum region only, which was subsequently cleaned and modified so that the mesh generated is under the memory limit. The results are merged to a few radial regions to show that the flow rate is highest in the central region. This would be useful for future improvement of the Griffin-SAM coupling model of the MSRE core. The last task investigated is tritium transport modeling using the standalone SAM code. This task aimed to initiate the effort to demonstrate and validate the tritium transport model implemented in SAM. The preliminary investigation employed an MSRE model consisting of the primary loop. Three tritium transport pathways were examined including the retention in the graphite, the permeation through the HX tube wall, and the removal from the off-gas system. The results compare well with the MSRE data, but improvements are still needed on the initial conditions (i.e., the present state may not have reached equilibrium), the boundary conditions, the off-gas system modeling, and a better numerical strategy to reach the equilibrium state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Protection of the Queuosine Biosynthesis Enzyme QueF from Irreversible Oxidation by a Conserved Intramolecular Disulfide

QueF enzymes catalyze the nicotinamide adenine dinucleotide phosphate (NADPH)‐dependent reduction of the nitrile group of 7‐cyano‐7‐deazaguanine (preQ 0 ) to 7‐aminomethyl‐7‐deazaguanine (preQ 1 ) in the biosynthetic pathway to the tRNA modified nucleoside queuosine. The QueF‐catalyzed reaction involves the formation of a covalent thioimide intermediate with a conserved active site cysteine (Cys55) that is prone to oxidation in vivo under different conditions. Here, we report the crystal structure of a mutant of Bacillus subtilis QueF, which reveals an unanticipated intramolecular disulfide bond formed between the catalytically active Cys55 and a conserved Cys99 located near the active site. When compared to the substrate‐bound structure, this structure is more symmetric and exhibits major rearrangement of the loops responsible for substrate binding. It has been demonstrated that the disulfide does not play a catalytic role because mutation of Cys99 to Ala/Ser does not compromise enzyme activity. Inactivation of the wild‐type enzyme via peroxidation is reversible with thioredoxin, while such inactivation of the Cys99Ala/Ser mutants is irreversible. This is consistent with protection of Cys55 from irreversible oxidation by disulfide formation with Cys99. Conservation of the cysteine pair, and the reported in vivo interaction of QueF with the thioredoxin‐like hydroperoxide reductase AhpC in Escherichia coli suggest that regulation by the thioredoxin disulfide‐thiol exchange system may constitute a general protective mechanism of QueF from oxidative stress in vivo. Docking of QueF onto this enzyme complex sheds structural light on the mechanism of redox control and may inform future mutagenesis experiments. Support or Funding Information This project was supported by National Science Foundation grant CHE‐1309323 to D. Iwata‐Reuyl and M.A. Swairjo, National Institutes of Health (NIH) grant GM110588 to M.A. Swairjo and D. Iwata‐Reuyl, and NIH grant GM70641 to D. Iwata‐Reuyl. Use of the Stanford Synchrotron Radiation Lightsource (SSRL), Stanford Linear Accelerator Center National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE‐AC02‐76SF00515. The SSRL Structural Molecular Biology Program is supported by the Department of Energy Office of Biological and Environmental Research, by the NIH, and the National Institute of General Medical Sciences (NIGMS) (including grant P41GM103393). This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Mohammad, Adeba↗
DOE OSTI2023

SAM Code Development for Source Term Modeling in Fluoride-salt-cooled High-temperature Reactors

The SAM code is under development and supported by DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. These advanced reactor concepts incorporate novel and improved approaches to achieve safety and economic feasibility. Many concepts leverage higher operating temperatures for improved efficiency with a variety of coolants and structural materials to support those needs. Such design choices may also pose unique radiological source term risks. There are continuous efforts to incorporate new physics and phenomena relevant to advanced reactor concepts, including capabilities to enable system-level source term modeling. The Pebble-Bed Fluoride-salt-cooled High-temperature Reactor (PB-FHR) is a promising candidate among advanced nuclear reactor concepts with its improved passive safety characteristics and high thermal efficiency. In addition to past efforts to support the development and utilization of SAM for PB-FHR safety analysis, the species transport modeling capabilities in SAM have been extended to simulate source term phenomena in concepts like the PB-FHR. The PB-FHR concept utilizes pebble-form TRISO fuel and FLiBe salt coolant to provide robust barriers to the release of almost all fission products and radiological source terms. However, tritium poses a unique radiological risk due to its significant production from neutron interactions with 6 Li and 9 Be in the FLiBe as well as its high mobility at elevated temperatures where it can permeate through structural metals. Secondly, the use of graphite at elevated temperatures poses the risk of oxidation damage to any structural components or fuel pebbles that are exposed to accidental air ingress. This report summarizes progress made in modeling these phenomena in SAM, which leverages the system-level multi-physics thermal hydraulic simulation to support an effective engineering-scale source term modeling capability. A tritium transport model is developed to simulate the various transport pathways in FHR and MSR concepts and is presented through verification and validation examples as well as demonstrations simulating experimental test loops and reference plant FHR models. A graphite oxidation model is also introduced to calculate local oxidation rates and is presented with initial validation results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Case Study: Field Evaluation of a Low-Cost Circuit-Level Electrical Submetering System

Circuit-level metering technologies provide the ability to monitor individual circuits within an electrical panel in a building, providing detailed power and energy consumption data at a much more granular level than was previously achievable in a cost-effective manner. While the fundamental hardware components of circuit-level—split-core current transformers (CTs) and power monitoring meters—have existed for some time, the new offerings in the market have tightly integrated these components, lower costs, and have streamlined data organization, transport, and access via software solutions accessible through web and application programming interfaces (API). NREL evaluated Meazon’s single-circuit metering system. The evaluation of the equipment under test (EUT) focused on three aspects: (1) accuracy of the data provided by the system, (2) ease of installation of this technology and ease of data integration into existing U.S. General Services Administration (GSA) analytics platforms, and (3) total cost of ownership and cost-effectiveness of the technology. The metering technology was tested in a field deployment where it was installed in low and high-voltage commercial electrical panels in the César E. Chávez Memorial Building in Denver, Colorado. The goals were to assess the metering accuracy, the ease of installation and data retrieval, and the total cost of ownership and cost-effectiveness. This technology proved easy to install by a certified electrician who completed the install of 6 meters in 2 separate panels (120/208 V and 277/480 V) and 2 circuit disconnects (along with associated commissioning) at the César E. Chávez Memorial Building in less than one day. The technology was installed in high- and low-voltage panels and with limited space in the electrical room, demonstrating the applicability of this technology to almost all commercial buildings in the GSA portfolio. Primary considerations for this technology include appropriate sizing of CTs for each circuit, selection of loads/circuits/panels that are of high value for detailed submetering (e.g., tailored for high-load devices), and how GSA would like to integrate these data with its existing energy management infrastructure. Through the field evaluation, we demonstrated data integration from the vendor system into the primary software component on the GSA enterprise-level energy management and information system, GSA Link. Data from the circuit-level metering were integrated into this platform and used to perform FDD. This demonstrated the ability of the EUT to augment existing energy management and information systems in buildings where GSA Link is deployed and provides a pathway for delivering FDD at other buildings throughout the portfolio.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗