Search NASA⌕ Search

SEARCH · Search NASA

Results for “Reference Model 3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Li1−xNiO2 Many-body DMC Benchmark Dataset

The dataset contains all numerical data generated in support of the manuscript “Many‑body Benchmark of Electronic Charge and Spin Densities for Li1–xNiO2​” (Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.5c02097, URL: https://pubs.acs.org/doi/10.1021/acs.jctc.5c02097). The materials included in this repository are: 1. Data files used to produce all figures and tables in the main manuscript and supporting information. 2. Benchmark density‑functional theory (DFT) datasets used for the charge‑ and spin‑density analyses. 3. Reference many‑body diffusion Monte Carlo (DMC) calculations and associated input/output files.

36 MATERIALS SCIENCE↗
DOE OSTI2019

EGS Collab: 3D Geophysical Model Around the Sanford Underground Research Facility

This package contains data associated with a proceedings paper (linked below) submitted to the 44th Workshop on Geothermal Reservoir Engineering. The Geophysical Model text file contains density, P- and S-wave seismic speeds on a 3D grid. The file has six columns and provides latitude (degree), longitude (degree), depth (km), P-wave speed (km/s), S-wave speed (km/s), and density (g/cm^3) at each grid point. The Interactive Geophysical Model API file is an interactive visualization of the 3D geophysical model. The visualization allows users to view depth slices and vertical profiles of the model side by side. The depth of the slices and the location of the profile can be changed. Reference: Chai, C., Maceira, M., Santos-Villalobos, H. J., and EGS Collab team, 2019, Subsurface Seismic Structure around the Sanford Underground Research Facility, in PROCEEDINGS, 44th Workshop on Geothermal Reservoir Engineering, edited, Stanford University, Stanford, California.

15 GEOTHERMAL ENERGY↗
DOE OSTI2015

Technical Approach for Determining Key Parameters Needed for Modeling the Performance of Cast Stone for the Integrated Disposal Facility Performance Assessment

Washington River Protection Solutions (WRPS) and its contractors at Pacific Northwest National Laboratory (PNNL) and Savannah River National Laboratory (SRNL) are conducting a development program to develop / refine the cementitious waste form for the wastes treated at the ETF and to provide the data needed to support the IDF PA. This technical approach document is intended to provide guidance to the cementitious waste form development program with respect to the waste form characterization and testing information needed to support the IDF PA. At the time of the preparation of this technical approach document, the IDF PA effort is just getting started and the approach to analyze the performance of the cementitious waste form has not been determined. Therefore, this document looks at a number of different approaches for evaluating the waste form performance and describes the testing needed to provide data for each approach. Though the approach addresses a cementitious secondary aqueous waste form, it is applicable to other waste forms such as Cast Stone for supplemental immobilization of Hanford LAW. The performance of Cast Stone as a physical and chemical barrier to the release of contaminants of concern (COCs) from solidification of Hanford liquid low activity waste (LAW) and secondary wastes processed through the Effluent Treatment Facility (ETF) is of critical importance to the Hanford Integrated Disposal Facility (IDF) total system performance assessment (TSPA). The effectiveness of cementitious waste forms as a barrier to COC release is expected to evolve with time. PA modeling must therefore anticipate and address processes, properties, and conditions that alter the physical and chemical controls on COC transport in the cementitious waste forms over time. Most organizations responsible for disposal facility operation and their regulators support an iterative hierarchical safety/performance assessment approach with a general philosophy that modeling provides the critical link between the short-term understanding from laboratory and field tests, and the prediction of repository performance over repository time frames and scales. One common recommendation is that experiments be designed to permit the appropriate scaling in the models. There is a large contrast in the physical and chemical properties between the Cast Stone waste package and the IDF backfill and surrounding sediments. Cast Stone exhibits low permeability, high tortuosity, low carbonate, high pH, and low Eh whereas the backfill and native sediments have high permeability, low tortuosity, high carbonate, circumneutral pH, and high Eh. These contrasts have important implications for flow, transport, and reactions across the Cast Stone – backfill interface. Over time with transport across the interface and subsequent reactions, the sharp geochemical contrast will blur and there will be a range of spatially-distributed conditions. In general, COC mobility and transport will be sensitive to these geochemical variations, which also include physical changes in porosity and permeability from mineral reactions. Therefore, PA modeling must address processes, properties, and conditions that alter the physical and chemical controls on COC transport in the cementitious waste forms over time. Section 2 of this document reviews past Hanford PAs and SRS Saltstone PAs, which to date have mostly relied on the lumped parameter COC release conceptual models for TSPA predictions, and provides some details on the chosen values for the lumped parameters. Section 3 provides more details on the hierarchical modeling strategy and processes and mechanisms that control COC release. Section 4 summarizes and lists the key parameters for which numerical values are needed to perform PAs. Section 5 provides brief summaries of the methods used to measure the needed parameters and references to get more details.

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

VALIDATION OF THE EQUILIBRIUM MODEL FOR GALAXY EVOLUTION TO z ∼ 3 THROUGH MOLECULAR GAS AND DUST OBSERVATIONS OF LENSED STAR-FORMING GALAXIES

We combine IRAM Plateau de Bure Interferometer and Herschel PACS and SPIRE measurements to study the dust and gas contents of high-redshift star-forming galaxies. We present new observations for a sample of 17 lensed galaxies at z = 1.4-3.1, which allow us to directly probe the cold interstellar medium of normal star-forming galaxies with stellar masses of ∼10{sup 10} M{sub ☉}, a regime otherwise not (yet) accessible by individual detections in Herschel and molecular gas studies. The lensed galaxies are combined with reference samples of submillimeter and normal z ∼ 1-2 star-forming galaxies with similar far-infrared photometry to study the gas and dust properties of galaxies in the SFR-M{sub *}-redshift parameter space. The mean gas depletion timescale of main-sequence (MS) galaxies at z > 2 is measured to be only ∼450 Myr, a factor of ∼1.5 (∼5) shorter than at z = 1 (z = 0), in agreement with a (1 + z){sup –1} scaling. The mean gas mass fraction at z = 2.8 is 40% ± 15% (44% after incompleteness correction), suggesting a flattening or even a reversal of the trend of increasing gas fractions with redshift recently observed up to z ∼ 2. The depletion timescale and gas fractions of the z > 2 normal star-forming galaxies can be explained under the 'equilibrium model' for galaxy evolution, in which the gas reservoir of galaxies is the primary driver of the redshift evolution of specific star formation rates. Due to their high star formation efficiencies and low metallicities, the z > 2 lensed galaxies have warm dust despite being located on the star formation MS. At fixed metallicity, they also have a gas-to-dust ratio 1.7 times larger than observed locally when using the same standard techniques, suggesting that applying the local calibration of the δ{sub GDR}-metallicity relation to infer the molecular gas mass of high-redshift galaxies may lead to systematic differences with CO-based estimates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Designing a High Performance OpenSHMEM Implementation using Universal Common Communication Substrate as a Communication Middleware

OpenSHMEM is an effort to standardize the well-known SHMEM parallel programming library. The project aims to produce an open-source and portable SHMEM API and is led by ORNL and UH. In this paper, we optimize the current OpenSHMEM reference implementa- tion, based on GASNet, to achieve higher performance characteristics. To achieve these desired performance characteristics, we have redesigned an important component of the OpenSHMEM implementation, the network layer, to leverage a low-level communication library designed for imple- menting parallel programming models called UCCS. In particular, UCCS provides an interface and semantics such as native atomic operations and remote memory operations to better support PGAS programming models, including OpenSHMEM. Through the use of microbenchmarks, we evaluate this new OpenSHMEM implementation on various network metrics, including the latency of point-to-point and collective operations. Furthermore, we compare the performance of our OpenSHMEM imple- mentation with the state-of-the-art SGI SHMEM. Our results show that the atomic operations of our OpenSHMEM implementation outperform SGI s SHMEM implementation by 3%. Its RMA operations outperform both SGI s SHMEM and the original OpenSHMEM reference implemen- tation by as much as 18% and 12% for gets, and as much as 83% and 53% for puts.

Welch, Donald A↗
DOE OSTI2020

Assessment of the Griffin Reactor Multiphysics Application Using the Empire Micro Reactor Design Concept

In late 2019, INL and ANL agreed to jointly develop the reactor physics code named Griffin based on the integration of the two code suites, MAMMOTH/Rattlesnake (INL) and MC2 - 3/PROTEUS (ANL). Griffin is being developed based on the MOOSE framework and MOOSE quality assurance procedures. This decision was made to be able to allow DOE-NE to efficiently invest funding to this area and to provide effective and timely support for existing and potential users; the latter includes industry and government organizations who are developing various types of advanced reactors in the near and long term. Since MAMMOTH/Rattlesnake has been developed based on the MOOSE framework, the INL/ANL Griffin development team agreed to build Griffin beginning with a merger of MAMMOTH and Rattlesnake into a single code and moving forward by implementing capabilities from the PROTEUS suite into Griffin. Moving forward, both ANL and INL efforts are equally invested in the Griffin project, with management support, to provide an advanced reactor multiphysics tool to assist in reactor design, optimization, and safety analysis. Much work remains in moving Griffin forward to migrate PROTEUS capabilities and to optimize performance to meet user needs. The main objective of this work is to assess the current status of Griffin capabilities in terms of performance and accuracy, to determine priorities for PROTEUS migration, and to identify capabilities and features to improve for supporting the code integration effort. For this assessment, the Empire micro reactor problem that was developed in the ARPA-E MEITNER program was selected as an advance reactor concept of interest to the technical community. The Empire reactor problem was expanded from its original incomplete specification to be a small heat-pipe-cooled micro reactor core with ~113 cm radius and 70 cm in height, composed of 18 fuel assemblies, 12 control drums, and beryllium radial and axial reflectors. In the current model, using 5 cm axial reflectors specified in the original Empire assembly model, more than 10% of neutrons leak axially and through the empty center safety hole, as well as through heat pipe channels in fuel assembly elements that extend through the top reflector region. Several calculation models of the core were defined for systematic assessment, including 2-D and 3-D fuel assemblies and whole cores with cylindrical boundaries. Cross sections were generated using Serpent 2, and meshes were produced using the Argonne mesh tool or the INL neutronics meshing tools combined with CUBIT. Cross sections and meshes were converted to the ISOXML and Exodus formats, respectively, so that Griffin and PROTEUS could use consistent data for solving the reactor problems. With the prepared cross sections and meshes, PROTEUS was run first to ensure that all input data were correctly generated and input options in terms of angle, mesh, and energy group were accurately determined. Comparisons against Serpent 2 solutions were made in terms of eigenvalue and pin power. The same calculations and comparisons were then conducted using Griffin. For the fuel assembly and whole core problems, the PROTEUS eigenvalues agreed well with reference Serpent 2 solutions within 100 and 30 pcm, respectively, and pin power differences relative to Serpent 2 were overall less than 2.2% and RMS 0.8% for the whole core models. This indicated that all input data were properly prepared. Using the same data, Griffin was run selecting the SAAF-CFEM SN solver with Legendre-Gaussian quadrature and NDA and DSA for acceleration. It was found that the SAAF-CFEM solver of Griffin required finer meshes to achieve eigenvalue and pin power solutions in good agreement with Serpent 2, consequently requiring more memory requirement and longer computation time. On the other hand, the SPH-Diffusion 2-D core calculations performed using Griffin were able to recover the exact eigenvalue from the reference Serpent 2 solutions, resulting in a pin-power distribution with an RMS of 0.6% and maximum absolute difference of less than 1.4%. The runtimes for SPH-Diffusion for the 2-D core were less than 3 minutes on 40 cores. During this evolution of this evaluation, many updates were made in Griffin by the Griffin development team of INL (focusing on software updates) and ANL (reviewing and supporting software updates) to complete this assessment. Observations from the code assessment are presented in the conclusion section of this report, followed by a discussion of recommendations for future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Roof-integrated radiative air-cooling system to achieve cooler attic for building energy saving

The building attic usually subjects to substantial solar heat gain and has much higher temperature compared to the conditioned living space during the day, especially in summer and in hot areas. Reducing attic temperature can reduce cooling energy consumption in buildings. However, conventional techniques such as cool roof or attic ventilation, suffer from either heating penalty in winter or limited attic temperature reduction. In this work, a new roof-integrated radiative air-cooling system is introduced, which couples radiative sky cooling with attic ventilation to reduce attic temperature. A radiative air cooler with 1.08 m 2 surface area is constructed using a recently developed daytime radiative sky cooling metamaterial [Zhai et al., Science 355, pp. 1062–1066, 2017]. Experimental tests show that sub-ambient air cooling is achieved throughout 24-h day-and-night cycle in a summer day with clear sky conditions. Depending on air flow rates, measured sub-ambient temperature reductions of air are 5–8°C at night and 3–5°C at noon under direct sunlight, respectively. An in-house model is first developed for the radiative air-cooling system, the model is then coupled with EnergyPlus to study annual energy saving of buildings. The performance of the radiative air-cooling system is compared with three reference systems: shingle roof, attic ventilation, and cool roof. Results show that for a single-family house, attic temperature can be substantially reduced by 15.5–21.0°C, varying with attic insulation level, compared to shingle roof on typical summer days. Compared to a shingle roof (solar reflectance 0.25, thermal emittance 0.9) residential building with attic insulations of R-30 (RSI-5.28), R-10 (RSI-1.76), and R-0.8 (RSI-0.14), the roof-integrated radiative air-cooling system can achieve annual cooling energy savings of 0.4–1.5 kWh/m 2 (4.6–18.8%), 1.2–3.6 kWh/m 2 (10.2–41.4%), and 3.7–11.8 kWh/m 2 (26.5–76.1%) respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Characterizing oxygen dynamics in multicellular tumor spheroids

In 2018, an estimated 1.7 million people in the United States will be diagnosed with cancer, and over one third of those people will die due to a lack of effective treatments and lack of a cure. To combat this issue, Lawrence Livermore National Laboratory (LLNL) is developing an ex vivo 3D tumor spheroid model that can be used to more efficiently and effectively conduct cancer research. Ultimately, the goal is for this model to become patient-derived as it would be a huge advancement in personalized medicine. To begin validating the biological relevance of these tumor spheroid models as in vivo surrogates, LLNL will use flexible microelectrode arrays (MEAs) to characterize their oxygen dynamics. LLNL MEAs were inserted into the tumor spheroids and amperometric oxygen detection was conducted using a 3-electrode system with 10 μm diameter platinum (Pt) working electrodes (WE), an Iridium Oxide (IrOx)-plated reference electrode (RE), and a platinum counter electrode (CE). Preliminary results suggest that real-time amperometric oxygen detection can feasibly be achieved in tumor spheroids using LLNL’s MEAs, however, the 10 μm diameter Pt WEs may lack both the sensitivity (-0.034 nA/% DO) and the limit of detection (LOD) (0.272 nA or 7.45% DO) needed to detect oxygen levels found in tumor spheroids in the 3.96-15.79% DO range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stochastic Analysis for Long Term Capital Structures, Systems, and Components Refurbishment and Replacement

As commercial Nuclear Power Plants (NPPs) pursue extended plant operation in the form of Second License Renewal (SLR), opportunities exist for these plants to provide capital investments to ensure long-term safe and economic performance. At the current time, several utilities have announced an intention to pursue extended operation for one or more of their NPPs via SLR . The goal of this research is to develop a risk-informed approach to evaluate and prioritize plant capital investments made in preparation for, and during the period of, extended plant operations to support decisions for NPP operations. Since the capital investments are influenced by various factors, such as markets, safety and regulatory, the decision-making process of NPP operations should take into account relevant factors for balancing risks, costs and profits. The traditional method of capital budgeting is based on the priority list of candidate projects using economic measures such as benefit-investment ratio, net present value (NPV) and internal rate of return. In the literatures, the problem of capital budgeting or the variant can be represented by an appropriate knapsack problem. The knapsack approach to capital budgeting takes as input as investment, along with the cost and profit of each project. The objective of capital budgeting is to find the combination of the binary decisions for every investment such that the overall profit is as large as possible. The output is a collection of projects to be carried out, and we refer this selected collection of projects as a project portfolio. One limitation of traditional optimization models for capital budgeting is that they do not account for risk/uncertainty in profit and cost streams associated with individual projects, they do not account for risk in resource availability in future years [1,2,3]. Projects can incur cost over-runs, especially when projects are large, performed infrequently, and when there is risk regarding technical viability, external contractors, and/or suppliers of requisite parts and materials. Occasionally, projects are performed ahead of schedule and with cost savings. Planned budgets for capital improvements can be cut and key personnel may be lost. Or, there may be surprise windfalls in budgets for maintenance activities due to decreased costs for “unplanned” maintenance. In these cases, how should we resolve capital budgeting when we have risk forecasts for costs, profits and budgets? One approach we proposed in this summary is to re-solve the optimization models based on assumed statistical distributions of given parameters. If these distributions were not available, a two-stage stochastic optimization approach can be used to provide priority lists to decision-makers to support better risk-informed decisions [4, 5]. In this summary, we will only focus on the first approach.

42 ENGINEERING↗
DOE OSTI2026

Dark Energy Survey Year 6 results: Clustering redshifts and importance sampling of self-organized-maps 𝑛⁡(𝑧) realizations for 3 × 2 ⁢pt samples

This work is part of a series establishing the redshift framework for the 3 × 2 ⁢pt analysis of the Dark Energy Survey Year 6 (DES Y6). For DES Y6, photometric redshift distributions are estimated using self-organizing maps (SOMs), calibrated with spectroscopic and many-band photometric data. To overcome limitations from color-redshift degeneracies and incomplete spectroscopic coverage, we enhance this approach by incorporating clustering-based redshift constraints (clustering-z, or WZ) from angular cross-correlations with BOSS and eBOSS galaxies and eBOSS quasar samples. We define a WZ likelihood and apply importance sampling to a large ensemble of SOM-derived 𝑛⁡(𝑧) realizations, selecting those consistent with the clustering measurements to produce a posterior sample for each lens and source bin. The analysis uses angular scales corresponding to 1.5–5 Mpc to optimize signal-to-noise ratio while mitigating modeling uncertainties and marginalizes over redshift-dependent galaxy bias and other systematics informed by the N-body simulation CARDINAL . While a sparser spectroscopic reference sample limits WZ constraining power at 𝑧 >1.1, particularly for source bins, we demonstrate that combining SOM with WZ improves redshift accuracy and enhances the overall cosmological constraining power of DES Y6. As a result, we estimate an improvement in 𝑆 8 of approximately 10% for cosmic shear and 3 ×2⁢pt analysis, primarily due to the WZ calibration of the source samples.

Cosmological parameters↗
DOE OSTI2019

Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO) 3 X

The electron transfer rate between a donor and an acceptor depends on the free energy change for the reaction as well as differences in structure and electronic coupling between the initial and final states. Selective excitation of a naphthalenediimide radical anion (NDI•–) covalently linked at the 4-, 5-, or 6-positions of the bipyridine (bpy) in the Re(bpy)(CO) 3 X (X = Cl or pyridine) carbon dioxide reduction catalyst results in electron transfer from 2* NDI •– to Re(bpy)(CO) 3 X to form Re(bpy•–)(CO) 3 X, the first intermediate in the photocatalytic reduction of CO 2 . Femtosecond UV/vis, near-IR, and mid-IR spectroscopy on these constitutional isomers and a set of appropriate reference molecules show that systematically varying the electronic coupling as well as the reaction free energy increases the lifetime of Re(bpy•–)(CO) 3 X by an order of magnitude when the NDI chromophore is attached to the 6-position of bpy. NMR and X-ray structural studies along with computational modeling are used to identify the conformation of Re(6-NDI-bpy)(CO) 3 X responsible for these favorable changes. Extending the lifetime of the reduced complex in the covalent photosensitizer–catalyst assembly is a critical requirement for the photocatalytic CO 2 reduction and artificial photosynthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Fallon FORGE: 3D Geologic Model

The 3D geologic model for the Fallon for site was constructed in EarthVision software using methods similar to (Moeck et al., 2009, 2010; Faulds et al., 2010b; Jolie et al., 2012, 2015; Hinz et al., 2013a; Siler and Faulds, 2013; Siler et al., 2016a, b) - References are included in archive. The model contains 48 faults (numbered 1-48), and 4 stratigraphic surfaces from oldest to youngest (1) undivided Mesozoic basement, consisting of Mesozoic metasedimentary, metavolcanic, and plutonic units (Mzu); (2) Miocene volcanic and interbedded sedimentary rocks, consisting primarily of basaltic and basaltic andesite lava flows (Tvs); and (3) late Miocene to Pliocene (i.e., Neogene) undivided sedimentary rocks (Ns); and (4) Quaternary sediments (Qs). The two files contain points that describe nodes along the fault surfaces and stratigraphic horizons.

15 GEOTHERMAL ENERGY↗
DOE OSTI2016

The WACMOS-ET project – Part 1: Tower-scale evaluation of four remote-sensing-based evapotranspiration algorithms

The WAter Cycle Multi-mission Observation Strategy – EvapoTranspiration (WACMOS-ET) project has compiled a forcing data set covering the period 2005–2007 that aims to maximize the exploitation of European Earth Observations data sets for evapotranspiration (ET) estimation. The data set was used to run four established ET algorithms: the Priestley–Taylor Jet Propulsion Laboratory model (PT-JPL), the Penman–Monteith algorithm from the MODerate resolution Imaging Spectroradiometer (MODIS) evaporation product (PM-MOD), the Surface Energy Balance System (SEBS) and the Global Land Evaporation Amsterdam Model (GLEAM). In addition, in situ meteorological data from 24 FLUXNET towers were used to force the models, with results from both forcing sets compared to tower-based flux observations. Model performance was assessed on several timescales using both sub-daily and daily forcings. The PT-JPL model and GLEAM provide the best performance for both satellite- and tower-based forcing as well as for the considered temporal resolutions. Simulations using the PM-MOD were mostly underestimated, while the SEBS performance was characterized by a systematic overestimation. In general, all four algorithms produce the best results in wet and moderately wet climate regimes. In dry regimes, the correlation and the absolute agreement with the reference tower ET observations were consistently lower. While ET derived with in situ forcing data agrees best with the tower measurements ( R 2 = 0.67), the agreement of the satellite-based ET estimates is only marginally lower ( R 2 = 0.58). Results also show similar model performance at daily and sub-daily (3-hourly) resolutions. Overall, our validation experiments against in situ measurements indicate that there is no single best-performing algorithm across all biome and forcing types. In conclusion, an extension of the evaluation to a larger selection of 85 towers (model inputs resampled to a common grid to facilitate global estimates) confirmed the original findings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Multi-Sourced Collaboration for the Production and Refining of Rare Elements and Critical Metals (Final Technical Report)

The project objective was to develop a feasible and cost-effective method for recovering rare earth elements (REEs) and critical materials (CMs) from coal and coal byproducts, resulting in high-purity individually separated REEs and CMs. The targeted REEs included Y, Pr, Nd, Gd, Dy, and Sm, with a purity of over 99.5%, while the CMs included Co, Mn, Ga, Sr, Li, Ni, Zn, and Ge, with a purity of over 90%. The project aimed to design a prototype facility capable of producing 1-3 tonnes/day of high-purity REO mixes. The work was divided into four designated circuits: 1) REE extraction and concentration, 2) REE separation and purification, 3) RE metal production, and 4) CM production. To achieve these goals, the project involved 11 tasks, including technology reviews, research, process flow diagram development, mass balance estimation, and preliminary technical-economic analysis. The project team included researchers from the University of Kentucky, University of Alabama and Virginia Tech as well as process specialists from Argonne National Laboratory. MP Materials provided technical support regarding rare earth markets and processing while Alliance Coal performed resource assessment. The project included a market analysis for Nd/Pr, Tb, Dy, Gd, Y, Co, Mn, Li, Sr, Ga, Ni, Zn, and Ge. These analyses provided insights into the supply and demand trends as well as historic and future projections of market price relative to purity requirements for these elements. Two coal resources were selected for the project: the West Kentucky No. 13 (Baker) Seam and an undisclosed lignite resource in the Illinois coal basin. The estimated quantities of REEs in these resources were calculated based on production samples and drilling data. It was estimated that there is adequate supply for an operation producing one metric ton daily of higher purity mixed rare earth oxides (MREO) for approximately 20 years at a site located in western Kentucky. In Circuit 1, project data was obtained from a pilot heap leach and REE concentration facility. It was concluded that the existing circuit, which generated a MREO concentrate, two types of CM mixed products, and Li- and Sr-containing waters, would be suitable feed for circuits 2-4. Data from the first-of-its-kind coal coarse refuse heap leach pilot pad played a crucial role in estimating reliable elemental concentrations of the pregnant leaching solution (PLS). The average total REE concentration in the PLS was found to be 28.6 ppm. In Circuit 2, several concepts were explored including a novel process referred to as solvent-assisted chromatography (SAC). This concept involved a novel columnar reactor that incorporated multiple mixer/settlers, thereby enabling the operation of counter-flowing aqueous and organic phases. Unfortunately, due to project time constraints, a complete fundamental modeling analysis could not be completed to fully evaluate the technology. Molten salt electrowinning was considered as an alternative for circuit 3 following circuit 2 purification circuit utilizing the novel SAC process. A mass and energy balance of Nd reduction to metal in a fluoride containing molten salt electrolyte was conducted. Comparisons were made with the current state of Asian molten salt electrorefining, and potential improvements in siphoning rare earth metals (REM) from the reactor were presented. A cost estimate was performed for the production of 1 tonne per day, which yielded a total of $2.29 million for the nine electrowinning (EW) cells required. The selected option for circuits 2 and 3 was a plasma distillation process, which initially separates rare earth elements (REEs) from other elements. This is followed by selective electrowinning in various ionic liquids. The selection was made on the basis of thermodynamic modeling and experimental data previously published by a project partner. The combination offers an innovative approach to integrated refining and RE metal production. For Circuit 4, an extensive literature review was conducted for the processing of the CMs. The ultimate decision was to utilize a combined plasma and ionic liquid process as well to produce individual high-purity concentrates of Zn, Ni, Co, Mn, and Mg. A separate flowsheet for Li and Sr was recommended, which would yield carbonates of these elements. Due to the lack of suitable experimental data at this time, a process recommendation could not be provided but several methods have been proposed for consideration. Lastly, a techno-economic analysis (TEA) was conducted to assess the effectiveness of the proposed process for further investigation. The TEA results revealed a capital expense (CapEx) of $737 million and an annual operational expense (OpEx) of $220 million. Due to the selected elements, the hypothetical heap leach pad can produce 1 metric tonne per day of REO equivalent, but a conscious decision was made to only treat targeted REEs, resulting in the production of 0.4 metric tonne of REM. An estimated annual revenue of $90.87 million was projected based on standard market pricing information provided by the funding agency. During the TEA, ten different modules were evaluated for costing purposes. The precipitation circuit was identified as the largest single operational expense, followed by the Mg/Mn process due to the amount of treated metal. In terms of capital expenditures, the heap leach process incurred the highest cost, followed by the Mg/Mn process. The scalability of the plasma process is a crucial consideration since the reactors cannot be scaled beyond the largest demonstrated size due to their reliance on surface area of the slag and vapor phase. The purity estimate for the REEs are generally 98%±2% to produce a metal. The purity level being lower than the project objective was due to the lack of specific experimental data needed to tighten the tolerance of the estimates. Based on literature and previous experience, the CMs are estimated as follows; Ga (95%+, metal), Sr (95%+, carbonate), Li (95%+, carbonate), Ni (98%±2%, metal), Zn (95%+, metal sponge), Ge (95%+, metal), Co (98%±2%, metal), and Mn (98%±2%, metal).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

In-situ Condition Monitoring of Components in Small Modular Reactors Using Process and Electrical Signature Analysis. Final report, volume 1. Development of experimental flow control loop, data analysis and plant monitoring

The research and development under this project was focused on the following three major objectives: Objective 1: Identification of critical in-vessel SMR components for remote monitoring and development of their low-order dynamic models, along with a simulation model of an integral pressurized water reactor (iPWR). Objective 2: Development of an experimental flow control loop with motor-driven valves and pumps, incorporating data acquisition and on-line monitoring interface. Objective 3: Development of stationary and transient signal processing methods for electrical signatures, machinery vibration, and for characterizing process variables for equipment monitoring. This objective includes the development of a data analysis toolbox. The following is a summary of the technical accomplishments under this project: - A detailed literature review of various SMR types and electrical signature analysis of motor-driven systems was completed. A bibliography of literature is provided at the end of this report. Assistance was provided by ORNL in identifying some key references. - A review of literature on pump-motor modeling and digital signal processing methods was performed. - An existing flow control loop was upgraded with new instrumentation, data acquisition hardware and software. The upgrading of the experimental loop included the installation of a new submersible pump driven by a three-phase induction motor. All the sensors were calibrated before full-scale experimental runs were performed. - MATLAB-Simulink model of a three-phase induction motor and pump system was completed. The model was used to simulate normal operation and fault conditions in the motor-pump system, and to identify changes in the electrical signatures. - A simulation model of an integral PWR (iPWR) was updated and the MATLAB-Simulink model was validated for known transients. The pump-motor model was interfaced with the iPWR model for testing the impact of primary flow perturbations (upsets) on plant parameters and the pump electrical signatures. Additionally, the reactor simulation is being used to generate normal operation data and data with instrumentation faults and process anomalies. A frequency controller was interfaced with the motor power supply in order to vary the electrical supply frequency. The experimental flow control loop was used to generate operational data under varying motor performance characteristics. Coolant leakage events were simulated by varying the bypass loop flow rate. The accuracy of motor power calculation was improved by incorporating the power factor, computed from motor current and voltage in each phase of the induction motor.- A variety of experimental runs were made for steady-state and transient pump operating conditions. Process, vibration, and electrical signatures were measured using a submersible pump with variable supply frequency. High correlation was seen between motor current and pump discharge pressure signal; similar high correlation was exhibited between pump motor power and flow rate. Wide-band analysis indicated high coherence (in the frequency domain) between motor current and vibration signals. - Wide-band operational data from a PWR were acquired from AMS Corporation and used to develop time-series models, and to estimate signal spectrum and sensor time constant. All the data were from different pressure transmitters in the system, including primary and secondary loops. These signals were pre-processed using the wavelet transform for filtering both low-frequency and high-frequency bands. This technique of signal pre-processing provides minimum distortion of the data, and results in a more optimal estimation of time constants of plant sensors using time-series modeling techniques.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

DECOVALEX-2023: Task F1 Final Report

DECOVALEX-2023 Task F is a comparison of models and methods for post-closure performance assessment (PA) of a deep geologic repository for radioactive waste. The general aims of Task F are to build confidence in the models, methods, and software used for PA and to stimulate additional research and development in PA methodologies. The task objectives are to motivate development of PA modelling skills and capabilities, to examine the influence of model choices on calculated repository performance, and to compare the uncertainties introduced by model choices to other sources of uncertainty. Task F involves no actual experiment or site. It is a PA modelling exercise that requires the conceptual development of hypothetical repository designs and geologic settings. Because three of the teams were interested in salt and the rest of the teams were interested in crystalline rock, Task F was split into two branches: Task F1 for crystalline rock and Task F2 for salt. This report is for Task F1, crystalline rock. Teams from seven countries (Canada, Czech Republic, Germany, Korea, Sweden, Taiwan, and United States) participated in Task F1. The teams worked together to define the features, events, and processes of the reference case repository and established a set of performance measures. In addition, they defined a set of benchmark problems designed to test and compare modelling capabilities for fracture flow and transport at different scales. The repository design and benchmark problems are documented in a Task Specification that evolved over time as the group honed the specifications. The benchmark problems verified that each team can aptly model flow and transport in fractured media in 1-, 2-, and 3-dimensions. Two general approaches were used for the 3-dimensional benchmarks: discrete fracture network (DFN) and equivalent continuous porous medium (ECPM). DFN modelling involves explicit meshing of each fracture while ECPM modelling aims to capture the effective porosity and directional permeability of each cell in a space-filling mesh as affected by intersecting fractures. In some models, a combination of the two is used, i.e., DFN for large known fractures and ECPM for the rest of the domain. Transport is solved by using either the advection-dispersion equation or particle tracking. Although some variation is observed among model breakthrough curves in the benchmark problems, there is strong agreement in breakthrough behaviour up to at least the 75 th percentile for all benchmarks. At the 90 th percentile, breakthrough results show larger differences, suggesting several models retain substantially higher fractions of tracer in regions of slower moving water. In addition to the flow and transport benchmarks, several teams completed the source term benchmark, verifying capabilities for modelling radionuclide decay and ingrowth, waste package breach, instant release fractions, fuel matrix degradation rates, and radionuclide solubility limitations. The reference case is conceptualized as a generic spent fuel repository at a depth of 450 m in fractured crystalline rock. The repository has 50 parallel backfilled drifts, each with 50 deposition holes 6 m apart. Each deposition hole contains a 4-PWR waste package and bentonite buffer. The rock domain is 5 km in length, 2 km in width, and 1 km in depth. It has 6 deterministic fractured deformation zones and a multitude of stochastic fractures. Teams generally used the ECPM approach for the entire rock or a hybrid approach in which the deterministic fracture zones are modelled with a DFN and the rest of the rock is modelled by ECPM. Of the reference case problems specified, only the results of the initial reference case problem are compared in this report. The initial problem focuses on transport from the deposition holes to the surface, i.e., it neglects waste package performance. Tracers are released at all waste package locations at time zero and tracked for their releases to the near field and ground surface. The water fluxes calculated at the ground surface entry and exit regions of the domain are similar for all models except for two that have considerably lower fluxes. For tracer transport, large differences are observed among models in the magnitude of tracer transported. Much of the difference appears to be due to how the repository is implemented and hence the different degrees of repository simplification. Models that exclude the drifts, buffer, and backfill from the domain tend to show greater release of tracers and radionuclides from the repository. The initial study presented here indicates that major differences in modelling important processes within the repository (e.g., diffusion through buffer and backfill) can produce broadly different release and transport results, especially when those processes are excluded. Even for the models that included all specified features, events, and processes, the results show significant differences and demonstrate the importance of examining multiple modelling approaches in performance assessment. The differences in results observed in this study are expected to motivate teams to either increase complexity in future versions of the reference case models or to improve methods to account for the effects of simplified features and processes. Either way, future improvements in these models are expected to produce results that more closely agree.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Performance Evaluation of Intelligent Solar Control Software Through Hardware-in-the-Loop (CRADA Final Report)

Recent research has highlighted the potential for solar to act as a zero-marginal-cost and zero-emission flexibility resource on the bulk power system when operated with advanced control systems. To increase the performance of these systems, leading technologies, including machine learning (ML) and hierarchical inverter set point allocation, have been developed by Latimer Controls, Inc. to estimate the headroom of large PV plants for grid operation and control; however, these technologies lack comprehensive validation under real-world application scenarios. Latimer Controls, Inc. received two voucher awards for research at a national laboratory from the Department of Energy American Made Solar Prize Round 6. The National Renewable Energy Laboratory (NREL) was selected to collaborate with Latimer staff to conduct a performance evaluation of Latimer PV control software. The NREL team will develop a hardware-in-the-loop (HIL) testbed to perform testing and validation of the Latimer PV control technology in a de-risked yet realistic testbed environment. Latimer and NREL worked together to analyze the test data, draw conclusions from the results, and disseminate the resulting scientific findings. In this CRADA work, we propose to test and validate the real-world application of the Latimer Control solution in an HIL environment. We evaluate the performance of different flexible solar technologies in responding to automatic generation control signals in a closed-loop fashion. In particular, a data-driven potential high limit (PHL) estimation is developed for large solar plants to accurately estimate their headroom so that they have fast and short-time regulation and control capability to participate in grid services and respond to grid signals in real time (e.g., AGC). This PHL estimation algorithm is embedded in a hardware power plant controller (PPC) and tested with an IEEE-39 bus system model developed in RTDS. To account for the varying cloud conditions and diverse inverter dispatches, we developed a 135-MW PV plant with detailed modeling of 27 individual PV modules and inverters using RTDS. The real-world communications used in such big plants, such as ModBus TCP/IP for inverter level and DNP3 for plant level, were developed to emulate the real-world applications in big PV plants. The ML-based PHL estimation method is tested under nine separate weather scenarios against the ‘reference-control’ solution, hereafter referred to as the baseline solution. The baseline method reserves a subset of inverters (reference group) to operate at their PHL at all times and dispatches only the remaining inverters (control group) at curtailed levels to fulfill the flexibility need. Despite being successfully piloted by NREL in California in 2017 and Chile in 2020, there exist two gaps in the state of the art to fully unlock the flexibility of PV plants: a. There is a trade-off between the PHL estimation accuracy and the flexibility range. b. There lacks granularity in the PHL estimation to capture the variation across inverters. The Latimer solution seeks to address these gaps by applying machine learning methods to improve PHL estimation accuracy while accounting for variability at every inverter. Performance metrics were taken from the 2023 Georgia Power CARES utility-scale RFP. The results demonstrate that the ML-based approach outperforms the traditional baseline method in PHL estimation accuracy for 7 of 9 scenarios. The average PHL error across the nine scenarios was 7.40% for the ML-based method, 2.06% less than the 9.46% PHL error average across scenarios that was exhibited by the baseline method. Additionally, the PHL error was below 5% for at least 95% of the testing interval for 3 of 9 tested intervals with the ML approach, whereas it did not achieve this metric for any of the baseline tests. Overall, simulation results indicate the superior performance of an ML-based approach compared to the conventional baseline reference-control approach, showcasing its potential to support grid stability and operational efficiency. This laboratory HIL testing using real PPC, representative power system simulation models in real-time with detailed PV plant and inverter models, and real-world communication protocols gives us confidence that this machine learning based PHL estimation algorithm works well in the hardware PPC and therefore de-risks future field commissioning. The end goal of this project is to advance grid technology to address the grid operation challenges brought by solar plant’s variability and uncertainties in power generation.

14 SOLAR ENERGY↗