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DOE OSTI2018

Valley Stoner instability of the composite Fermi sea

We study two-component electrons in the lowest Landau level at total filling factor ν T = 1/2 with anisotropic mass tensors and principal axes rotated by π/2 as realized in aluminum arsenide (AlAs) quantum wells. Combining exact diagonalization and the density matrix renormalization group we demonstrate that the system undergoes a quantum phase transition from a gapless state in which both flavors are equally populated to another gapless state in which all the electrons spontaneously polarize into a single flavor beyond a critical mass anisotropy of m x /m y ~7. We propose that this phase transition is a form of itinerant Stoner transition between a two-component and a single-component composite Fermi sea states and describe a set of trial wave functions which successfully capture the quantum numbers and shell filling effects in finite size systems as well as providing a physical picture for the energetics of these states. Our estimates indicate that the composite Fermi sea of AlAs is the analog of an itinerant Stoner magnet with a finite spontaneous valley polarization. Here, we pinpoint experimental evidence indicating the presence of Stoner magnetism in the Jain states surrounding ν = 1/2.

2-dimensional systems↗

DOE OSTI2023

Evaluation of Uncertainties in the Anthropogenic SO 2 Emissions in the USA from the OMI Point Source Catalog

Satellite remote sensing is a promising method of monitoring emissions that may be missing in inventories, but the accuracy of these estimates is often not clear. We demonstrate here a comprehensive evaluation of errors in anthropogenic sulfur dioxide (SO 2 ) emission estimates from NASA’s OMI point source catalog for the contiguous US by comparing emissions from the catalog with high-quality emission inventory data over different dimensions including size of individual sources, aggregate vs individual source errors, and potential bias in individual source estimates over time. For sources that are included in the catalog, we find that errors in aggregate (sum of error for all included sources) are relatively low. Errors for individual sources in any given year can be substantial, however, with over- or underestimates in terms of total error ranging from –80 to 110 kt (roughly 10–90th percentile). In this study, we find that these errors are not necessarily random over time and that there can be consistently positive or negative biases for individual sources. We did not find any overall statistical relationship between the degree of isolation of a source and bias, either at a 40 or 70 km scales. For a sub-set of sources where inventory emissions over a radius of 70 km around an OMI detection are larger than twice the emissions within 40 km, the OMI value is consistently overestimated. We find, as expected, that emission sources not included in the catalog are the largest aggregate source of difference between the satellite estimates and inventories, especially in more recent years where source emission magnitudes have been decreasing and note that trends in satellite detections do not necessarily track trends in total emissions. We find that the OMI-based SO 2 emissions are accurate in aggregate, when summed over a number of sources, but must be interpreted more cautiously at the individual source level. Similar analyses would be valuable for other satellite emission estimates; however, in many cases, the appropriate high-quality reference data may need to be generated.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Neutronics of Advanced-Fuel Fusion Experiments with DT Triggering

Nuclear fusion studies are currently devoted to the Deuterium-Tritium (DT) fuel cycle, the easiest way to reach ignition. The recent stress on safety by the world community has stimulated the research on other fuel cycles, based on advanced reactions, such as Deuterium-Helium-3 (DHe). With DHe, it is not necessary to breed and fuel tritium. The DHe cycle has a very low presence of energetic fusion neutrons, due to DD and DT side reactions, and it has the possibility to obtain electrical power by direct energy conversion of the protons produced by the fusion reactions. DHe fusion has its own set of problems, such as the availability of {sup 3}He and the attainment of the higher plasma parameters. To explore the possibilities of DHe plasmas, a burning plasma experiment at high magnetic field and high plasma densities is particularly attractive. Ignitor is a proposed compact high-magnetic field tokamak, aimed at studying plasma-burning conditions in Deuterium-Tritium plasmas. The Ignitor experiment is designed to reach ignition under controlled DT burning conditions. The machine parameters have been established, on the basis of existing knowledge of the confinement properties of high density plasmas. The scientific goal of the Ignitor experiment is to approach, for the first time, the ignition conditions of a magnetically confined D-T plasma. However, the plasma density limit in Ignitor being well above the optimal density for DT ignition, is potentially suitable to the higher densities required for DHe burning. In fact, Ignitor has been designed also to explore conditions where 14.7-MeV protons and 3.6-MeV alpha particles produced by the DHe reactions can supply a significant amount of thermal energy to a well-confined plasma. In particular, Ignitor can sustain plasma currents exceeding those required to confine proton orbits at birth, and has more than sufficiently high densities so that the slowing-down time of both the protons and the DT alpha particles is shorter than the electron energy replacement time of the thermal plasma in which they are produced. Preliminary analyses show that a fusion power PF around 2 MW, may be reached. As a start, Ignitor can perform initial studies at the level of approximately 1 MW of power in charged particles from the DHe reaction in a mostly DT plasma. CANDOR, a design evolution of Ignitor in the direction of a reactor using a DHe fuel cycle, has been proposed; it is a feasibility study of a high-field DHe experiment of larger dimensions and higher fusion power than Ignitor, however still based on the core Ignitor technologies. The main characteristics of the CANDOR machine are the following: the major radius Ro is about double than Ignitor, plasma currents up to 25 MA with toroidal magnetic fields B{sub T} = 13 T can be produced. Unlike Ignitor, CANDOR would operate with higher values of poloidal beta around unity and the central part of the plasma column in the Second Stability region. The characteristic times over which the plasma discharge can be sustained are longer by more than a factor of 4 than those of Ignitor. To produce such a strong magnetic field in a larger machine, the toroidal field coils have been divided into two sets of coils and the central solenoid (air core transformer) is placed between them in the inboard part. In CANDOR, the DHe burning regime can be reached, by a combination of ICRF heating and alpha particle heating due to DT fusion reactions, which take the role of a sort of trigger. Thanks to this fact, and unlike other proposed DHe fusion experiments, CANDOR is capable of reaching DHe ignition using the existing technologies, and present knowledge of plasma confinement phenomena. With the initial use of DT, where tritium comprises some 50% of an initial lower density DT plasma, but is not added thereafter, the need for an intense auxiliary heating, which is one of the main technological drawbacks of DHe ignition, would be considerably alleviated, becoming feasible with the present technology. However, this method has the disadvantage of using tritium and of presenting a higher neutron flux (due to DT reactions) than 'pure' DHe plasmas, generating a neutron flux transient when passing from the initial DT trigger reaction to the final DHe burning plasma. However, for an experimental machine one-of-a-kind of relatively small dimensions, this is not an issue. (authors)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Coarse-graining Hamiltonian systems using WSINDy

Abstract Weak form equation learning and surrogate modeling has proven to be computationally efficient and robust to measurement noise in a wide range of applications including ODE, PDE, and SDE discovery, as well as in coarse-graining applications, such as homogenization and mean-field descriptions of interacting particle systems. In this work we extend this coarse-graining capability to the setting of Hamiltonian dynamics which possess approximate symmetries associated with timescale separation. A smooth $$\varepsilon$$ ε -dependent Hamiltonian vector field $$X_\varepsilon$$ X ε possesses an approximate symmetry if the limiting vector field $$X_0=\lim _{\varepsilon \rightarrow 0}X_\varepsilon$$ X 0 = lim ε → 0 X ε possesses an exact symmetry. Such approximate symmetries often lead to the existence of a Hamiltonian system of reduced dimension that may be used to efficiently capture the dynamics of the symmetry-invariant dependent variables. Deriving such reduced systems, or approximating them numerically, is an ongoing challenge. We demonstrate that WSINDy can successfully identify this reduced Hamiltonian system in the presence of large perturbations imparted in the $$\varepsilon >0$$ ε > 0 regime, while remaining robust to extrinsic noise. This is significant in part due to the nontrivial means by which such systems are derived analytically. WSINDy naturally preserves the Hamiltonian structure by restricting to a trial basis of Hamiltonian vector fields. The methodology is computationally efficient, often requiring only a single trajectory to learn the global reduced Hamiltonian, and avoiding forward solves in the learning process. In this way, we argue that weak-form equation learning is particularly well-suited for Hamiltonian coarse-graining. Using nearly-periodic Hamiltonian systems as a prototypical class of systems with approximate symmetries, we show that WSINDy robustly identifies the correct leading-order system, with dimension reduced by at least two, upon observation of the relevant degrees of freedom. While our main contribution is computational, we also provide a contribution to the literature on averaging theory by proving that first-order averaging at the level of vector fields preserves Hamiltonian structure in nearly-periodic Hamiltonian systems. This provides theoretical justification for our approach as WSINDy’s computations occur at the level of Hamiltonian vector fields. We illustrate the efficacy of our proposed method using physically relevant examples, including coupled oscillator dynamics, the Hénon–Heiles system for stellar motion within a galaxy, and the dynamics of charged particles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Background based Gaussian mixture model lesion segmentation in PET

Purpose: Quantitative {sup 18}F-fluorodeoxyglucose positron emission tomography is limited by the uncertainty in lesion delineation due to poor SNR, low resolution, and partial volume effects, subsequently impacting oncological assessment, treatment planning, and follow-up. The present work develops and validates a segmentation algorithm based on statistical clustering. The introduction of constraints based on background features and contiguity priors is expected to improve robustness vs clinical image characteristics such as lesion dimension, noise, and contrast level. Methods: An eight-class Gaussian mixture model (GMM) clustering algorithm was modified by constraining the mean and variance parameters of four background classes according to the previous analysis of a lesion-free background volume of interest (background modeling). Hence, expectation maximization operated only on the four classes dedicated to lesion detection. To favor the segmentation of connected objects, a further variant was introduced by inserting priors relevant to the classification of neighbors. The algorithm was applied to simulated datasets and acquired phantom data. Feasibility and robustness toward initialization were assessed on a clinical dataset manually contoured by two expert clinicians. Comparisons were performed with respect to a standard eight-class GMM algorithm and to four different state-of-the-art methods in terms of volume error (VE), Dice index, classification error (CE), and Hausdorff distance (HD). Results: The proposed GMM segmentation with background modeling outperformed standard GMM and all the other tested methods. Medians of accuracy indexes were VE <3%, Dice >0.88, CE <0.25, and HD <1.2 in simulations; VE <23%, Dice >0.74, CE <0.43, and HD <1.77 in phantom data. Robustness toward image statistic changes (±15%) was shown by the low index changes: <26% for VE, <17% for Dice, and <15% for CE. Finally, robustness toward the user-dependent volume initialization was demonstrated. The inclusion of the spatial prior improved segmentation accuracy only for lesions surrounded by heterogeneous background: in the relevant simulation subset, the median VE significantly decreased from 13% to 7%. Results on clinical data were found in accordance with simulations, with absolute VE <7%, Dice >0.85, CE <0.30, and HD <0.81. Conclusions: The sole introduction of constraints based on background modeling outperformed standard GMM and the other tested algorithms. Insertion of a spatial prior improved the accuracy for realistic cases of objects in heterogeneous backgrounds. Moreover, robustness against initialization supports the applicability in a clinical setting. In conclusion, application-driven constraints can generally improve the capabilities of GMM and statistical clustering algorithms.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Cesium Removal from Surrogate Pyroprocessing Salt by Electrodeposition

Active metals in used nuclear fuel dissolve into the salt during pyroprocessing and are not removed by electrorefining or drawdown operations. The buildup of 137 Cs over time increases the heat load and ionizing radiation level of the salt such that it must be replaced frequently, resulting in a significant amount of salt waste. An effective means of managing cesium in the molten salt electrolyte would increase the efficiency of pyroprocessing and decrease the volume of salt waste requiring disposal. A previous report summarized issues that must be addressed when developing a removal strategy and assessed the suitability of existing methods and remaining technological gaps to their application (Rose and Thomas 2023). Cesium is extremely stable in molten salt as a chloride—even more stable than the LiCl-KCl eutectic base salt used for pyroprocessing fuel—which makes removing cesium a challenge. However, sufficiently strong atomic interactions occur between active metal species and liquid metals that make the electrodeposition of active metal fission products into liquid metal electrodes energetically favorable. The feasibility of recovering cesium from LiCl-KCl pyroprocessing salt through electrodeposition into liquid metals is eing assessed by identifying potentially effective liquid metals and performing tests to determine the effectiveness of electrodepositing cesium from a LiCl/KCl salt into these liquid metals. Previous studies investigating the electrodeposition of Sr 2+ , and Ba 2+ into zinc, cadmium, bismuth, lead, tin and antimony have shown that alkali and alkaline earth metals can be electrodeposited at liquid metal cathodes (Kim et al., 2018). The removal of Ba 2+ and Sr 2+ was measured to be more efficient than the removal of monovalent cations due to the greater thermochemical driving force for alloying those elements with the liquid metal (Jang et al. 2022). Because the equilibrium potentials are dependent on the interactions of the active metal in the liquid metal, it is likely that the other alkali metals Li + , and K + , will deposit from LiCl/KCl salt with the Cs + . Therefore, application of this method to recover active metals from pyroprocessing salt will benefit from the use of a liquid metal and set of operating conditions that sufficiently increase the reduction potential of cesium to remove cesium from the waste salt with an acceptable amount of co-deposited lithium and potassium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Reliability Assessment of Safety-Critical Network Communication in a Digitalized Nuclear Power Plant

In analog instrumentation and control (I and C) systems for nuclear power plants (NPPs), most connections are comprised of hardwired point-to-point types. Since they are based on analog technologies, they are fragile to noise and require analog-to-digital conversion time. Therefore, many NPPs have adopted communication network for the exchange of safety-critical data between programmable logic controllers (PLCs) in digital I and C systems to effectively accommodate a huge number of field controllers. However, the primary issue of digital network communication in a safety-critical system involves potential hazards, such as partial or total loss of communication between PLCs, which may result in a failure of safety critical signal generation when it is needed. Therefore, the probability that a safety-critical system in digitalized NPP becomes unsafe due to a network failure must be evaluated to quantify the risk of digital I and C system. In Korea, the Engineered Safety Feature-Component Control System (ESF-CCS) was developed as one of the digital safety-critical system in Advanced Power Reactor- 1400 (APR-1400). The function of a digital engineered safety feature (ESF) actuation system and field actuator controllers of conventional NPPs are performed by the ESF-CCS. In this system, safety-critical network, High Reliable- Safety Data Network (HR-SDN), was employed for the safety-critical data transmission from group controllers (GCs) to loop controllers (LCs). In this study, a framework for assessing the reliability of a HR-SDN network communication between GCs and LCs in the ESF-CCS in addition to a fault-tree model for ESF components considering network failure between GCs and LCs were developed to assess the plant risk effect of a newly developed digitalized ESF-CCS. Based on the case studies and cut set analysis, the risk effect of network failure on plant risk and the important risk contributors of network failure were quantitatively addressed. A framework for identifying the potential hazardous states of network communication in the ESFCCS was proposed. In addition, a fault-tree model for network communication failure was developed to estimate the risk effects of network failure between the GCs and LCs on ESF-CCS signal failure. The developed fault-tree model was then applied to several case studies. The fault-tree model of ESF-CCS signal failure for ESF components required for various mitigation actions regarding NPP DBAs was designed by considering the identified hazardous states of network failure that would result in a failure to provide input signals to the corresponding LC. As a sensitivity study, three case studies were performed based on the periodic test methods for hardware components in HR-SDN module and their test intervals in this study. The quantitative results for three case studies demonstrated that the probability of overall network communication failure, which was calculated as the sum of the failure probability associated with each failure cause, contributed up to 1.58% on the Small-LOCA CD frequency. The results also revealed the important basic events related to network failure in the case studies which included CCF of hardware and software in HR-SDN module. This study is expected to provide insight into the development of the fault-tree model for the network failure in digital I and C system and into the quantification of the risk effect of network failure for safety-critical data transmission in NPPs. As a further study, the risk effects of network failure in the ESF-CCS on the plant risk can be estimated in a more detailed manner by analyzing the failure modes and causes in a sub-component level and the fault detection coverage of the fault tolerance techniques for network failure implemented in ESF-CCS after the detailed configuration of ESF-CCS is decided. In terms of the failure of manual ESF actuation, the relationship among the human action failures must be investigated to consider multiple human error condition since ESF-CCS provides multiple manual actuation to assure the diversity of the system. Since the conventional HEP method cannot accommodate the multiple conditions in a fault tree, condition-based human reliability assessment (CBHRA) method or the dynamic human reliability modeling approach can be applied to include a complex relationship among the automated safety signal generation and the human operator's manual actuation, avoiding the optimistic estimation of HEP of the human action failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

Towards a map of the Populus biomass protein-protein interaction network

Biofuels can be produced from a variety of plant feedstocks. The value of a particular feedstock for biofuels production depends in part on the degree of difficulty associated with the extraction of fermentable sugars from the plant biomass. The wood of trees is potentially a rich source fermentable sugars. However, the sugars in wood exist in a tightly cross-linked matrix of cellulose, hemicellulose, and lignin, making them largely recalcitrant to release and fermentation for biofuels production. Before breeders and genetic engineers can effectively develop plants with reduced recalcitrance to fermentation, it is necessary to gain a better understanding of the fundamental biology of the mechanisms responsible for wood formation. Regulatory, structural, and enzymatic proteins are required for the complicated process of wood formation. To function properly, proteins must interact with other proteins. Yet, very few of the protein-protein interactions necessary for wood formation are known. The main objectives of this project were to 1) identify new protein-protein interactions relevant to wood formation, and 2) perform in-depth characterizations of selected protein-protein interactions. To identify relevant protein-protein interactions, we cloned a set of approximately 400 genes that were highly expressed in the wood-forming tissue (known as secondary xylem) of poplar (Populus trichocarpa). We tested whether the proteins encoded by these biomass genes interacted with each other in a binary matrix design using the yeast two-hybrid (Y2H) method for protein-protein interaction discovery. We also tested a subset of the 400 biomass proteins for interactions with all proteins present in wood-forming tissue of poplar in a biomass library screen design using Y2H. Together, these two Y2H screens yielded over 270 interactions involving over 75 biomass proteins. For the second main objective we selected several interacting pairs or groups of interacting proteins for in-depth characterizations. Characterizations involved both in vivo and in vitro independent methods to confirm protein-protein interactions and the evaluation of novel phenotypes resulting from creation of transgenic poplar and Arabidopsis plants engineered for increased or decreased expression of the selected genes. Transgenic poplar trees were studied in growth chamber, greenhouse, and two separate replicated field trials involving over 25 distinct wood-associated proteins. In-depth characterizations yielding positive results include the following. First, a NAC domain transcription factor (NAC154) that is a promoter of stress response and dormancy in trees was discovered. Increasing expression of NAC154 caused stunted growth and premature senescence, while decreasing expression led to both delayed bud and leaf expansion in spring and delayed leaf drop (i.e., prolonged leaf retention) in fall. Second, we discovered and characterized a new connection between a negative regulator of wood formation, the NAC domain transcription factor XND1, and an important regulator of cell division and cell differentiation, RBR. Third, we identified a new network of interacting wood-associated transcription factors belonging to the MYB and HD families. One of the HD family proteins, WOX13, was used to prepare transgenic poplar for high-level expression, resulting in significantly increased lateral branch growth. Finally, we modeled and performed in vitro analyses of the insect protein rubber resilin and we prepared transgenic Arabidopsis plants for expression of resilin to test the feasibility of using resilin to modify lignin cross-linking in wood and reduce recalcitrance and improve yield of fermentable sugars for biofuels production. Analysis of these and additional transgenics created with this support is continuing.

09 BIOMASS FUELS↗

DOE OSTI2016

Structural, dynamical, and transport properties of the hydrated halides: How do At{sup −} bulk properties compare with those of the other halides, from F{sup −} to I{sup −}?

The properties of halides from the lightest, fluoride (F{sup −}), to the heaviest, astatide (At{sup −}), have been studied in water using a polarizable force-field approach based on molecular dynamics (MD) simulations at the 10 ns scale. The selected force-field explicitly treats the cooperativity within the halide-water hydrogen bond networks. The force-field parameters have been adjusted to ab initio data on anion/water clusters computed at the relativistic Möller-Plesset second-order perturbation theory level of theory. The anion static polarizabilities of the two heaviest halides, I{sup −} and At{sup −}, were computed in the gas phase using large and diffuse atomic basis sets, and taking into account both electron correlation and spin-orbit coupling within a four-component framework. Our MD simulation results show the solvation properties of I{sup −} and At{sup −} in aqueous phase to be very close. For instance, their first hydration shells are structured and encompass 9.2 and 9.1 water molecules at about 3.70 ± 0.05 Å, respectively. These values have to be compared to the F{sup −}, Cl{sup −}, and Br{sup −} ones, i.e., 6.3, 8.4, and 9.0 water molecules at 2.74, 3.38, and 3.55 Å, respectively. Moreover our computations predict the solvation free energy of At{sup −} in liquid water at ambient conditions to be 68 kcal mol{sup −1}, a value also close the I{sup −} one, about 70 kcal mol{sup −1}. In all, our simulation results for I{sup −} are in excellent agreement with the latest neutron- and X-ray diffraction studies. Those for the At{sup −} ion are predictive, as no theoretical or experimental data are available to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

In-beam γ-ray and electron spectroscopy of 249,251 Md

The odd-Z 251 Md nucleus was studied using combined γ-ray and conversion-electron in-beam spectroscopy. Besides the previously observed rotational band based on the [521]1/2 - configuration, another rotational structure has been identified using γ-γ coincidences. The use of electron spectroscopy allowed the rotational bands to be observed over a larger rotational frequency range. Using the transition intensities that depend on the gyromagnetic factor, a [514]7/2 - single-particle configuration has been inferred for this band, i.e., the ground-state band. A physical background that dominates the electron spectrum with an intensity of ≃60% was well reproduced by simulating a set of unresolved excited bands. Moreover, a detailed analysis of the intensity profile as a function of the angular momentum provided a method for deriving the orbital gyromagnetic factor, namely g K = $0.69$ $^{+0.19}_{-0.16}$ for the ground-state band. The odd-Z 249 Md was studied using γ-ray in-beam spectroscopy. Evidence for octupole correlations resulting from the mixing of the Δl = Δ j = 3 [521]3/2 - and [633]7/2 + Nilsson orbitals were found in both 249,251 Md. Here, a surprising similarity of the 251 Md ground-state band transition energies with those of the excited band of 255 Lr has been discussed in terms of identical bands. Lastly, Skyrme-Hartree-Fock-Bogoliubov calculations were performed to investigate the origin of the similarities between these bands.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

The Simons Observatory: Combining cross-spectral foreground cleaning with multitracer B -mode delensing for improved constraints on inflation

The Simons Observatory (SO), due to start full science operations in early 2025, aims to set tight constraints on inflationary physics by inferring the tensor-to-scalar ratio r from measurements of cosmic microwave background (CMB) polarization B-modes. Its nominal design including three small-aperture telescopes (SATs) targets a precision σ⁡(r = 0) ≤ 0.003 without delensing. Achieving this goal and further reducing uncertainties requires a thorough understanding and mitigation of other large-scale B-mode sources such as Galactic foregrounds and weak gravitational lensing. We present an analysis pipeline aiming to estimate r by including delensing within a cross-spectral likelihood, and demonstrate it for the first time on SO-like simulations accounting for various levels of foreground complexity, inhomogeneous noise and partial sky coverage. As introduced in an earlier SO delensing paper, lensing B-modes are synthesized using internal CMB lensing reconstructions as well as Planck-like cosmic infrared background maps and LSST-like galaxy density maps. We then extend SO’s power-spectrum-based foreground-cleaning algorithm to include all auto- and cross-spectra between the lensing template and the SAT B-modes in the likelihood function. This allows us to constrain r and the parameters of our foreground model simultaneously. Within this framework, we demonstrate the equivalence of map-based and cross-spectral delensing and use it to motivate an optimized pixel-weighting scheme for power spectrum estimation. We start by validating our pipeline in the simplistic case of uniform foreground spectral energy distributions. In the absence of primordial B-modes, we find that the 1⁢σ statistical uncertainty on r, σ⁡(r), decreases by 37% as a result of delensing. Tensor modes at the level of r = 0.01 are successfully detected by our pipeline. Even when using more realistic foreground models including spatial variations in the dust and synchrotron spectral properties, we obtain unbiased estimates of r both with and without delensing by employing the moment-expansion method. In this case, uncertainties are increased due to the higher number of model parameters, and delensing-related improvements range between 27% and 31%. These results constitute the first realistic assessment of the delensing performance at SO’s nominal sensitivity level.

79 ASTRONOMY AND ASTROPHYSICS↗

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↗

DOE OSTI2020

Accelerated Aging Humidity Chamber for Nuclear Grade HEPA Filter Media

A unique accelerated aging humidity chamber for simulating the natural aging process of nuclear grade high efficiency particulate air (HEPA) filter media is being designed, implemented, and tested. The nuclear industry currently lacks information regarding the shelf life and service life of HEPA filter media. The Department of Energy recommends disposing of HEPA filters 10 years after the manufacture date for filters operated under dry conditions. Studies have shown the tensile strength and water repellency of HEPA filter media diminish with age. The chamber's principal function is to sustain an elevated relative humidity condition for an extended duration specified by the Arrhenius aging model. To accomplish this, various design parameters were established: (1) consistently achieve uniform humidity conditions within the chamber to equally expose media sheets, (2) ensure the chamber is sufficiently sealed to mitigate the uncontrolled infiltration of air, (3) confidently secure the media sheets to avert the introduction of unnecessary stressing/creasing, (4) fabricate the chamber from clear polycarbonate material to allow inspection of the media sheets, (5) provide a safe and ergonomic design for personnel, (6) ensure the chamber design is replicable and relatively easy to fabricate/assemble. A humidity source, fan, PID controller, humidity and temperature transmitters, and data loggers are required for proper operation and control of the chamber. The humidity source must accommodate target values up to 95% relative humidity throughout the chamber. The three humidity and temperature transmitters are strategically spaced throughout the chamber to ensure uniform conditions. The 10 cubic feet per minute (CFM) fan selected intends to accomplish the desired air change rate inside the chamber of approximately 20 air changes per hour (ACH). The 2 plenums on the upper and lower portions of the chamber utilize a perforated design to uniformly distribute air, promote air mixing, and control the air velocity entering the chamber. Industrial blueprint hanging clamps are being retrofitted to be seated within the chamber drawers and firmly secure the nuclear grade filter media. The aged media will be evaluated using autopsy methodology, and the results obtained intend to help clarify the useful life of nuclear grade HEPA filters. Nuclear grade high efficiency particulate air (HEPA) filters are defined as disposable, extended-media, dry-type filters with a rigid casing enclosing the full depth of the pleats and have a minimum particle removal efficiency of 99.97%. [1] - HEPA filters are constantly exposed to stressors and subsequently have been shown to degrade as the filter ages. Properties such as tensile strength and water repellency, along with others, are negatively impacted. [2] - Due to the scarcity of naturally aged HEPA filters available, it is crucial to develop accelerated aging methods which effectively mimic the natural degradation effects. - After accelerated aging, the filters are subject to testing in the Axial Flow Large Scale Test Stand (ALSTS) and other analysis techniques such as the same qualification tests performed directly after being manufactured. - Quality data is necessary for future decisions regarding the lifetime of nuclear grade HEPA filters. - The objective is to develop a prototype accelerated aging humidity chamber for nuclear grade HEPA filter media. The chamber should expose the media to commonly occurring stressors to expedite the degradation process caused by aging. PID yields reliable and reproducible results: - CFD model correlates well with actual performance; - Further analysis is needed to complete characterization; - Future work for the chamber is still to be completed. The data shown in Figure 5 and Table 1 indicate the system is functioning as designed. As can be determined from the system response evaluation in Table 1, the PID controller is yielding reliable and reproducible results at each set point. As the set point increases, the time constant and 20% settling time increase accordingly. From the results in Table 1, it stands to reason that the CFD model correlates well with the actual performance of the system. Each system response parameter for the 90%RH* CFD model is slightly lower than the parameters collected from the physical model tested at an equivalent set point. This is to be expected considering the inlet in the CFD model is a constant supply of water vapor, whereas the physical model uses a PID controller to monitor the amount of water vapor needed and reacts accordingly. More analysis is still to be done on the prototype chamber. A pressure test will be conducted in order to determine the hourly leak rate of the chamber. This test will involve constant air flow into the chamber until the desired pressure is reached. A uniformity test will also be conducted in order to ensure each filter medium is being exposed to equivalent relative humidity levels. This test will involve an array of humidity meters strategically oriented inside the chamber to record any possible gradients. Future work for the chamber includes dehumidification abilities, tests while fully loaded with filters, and temperature control. Once completed, the autopsy team at Institute of Clean Energy Technology will conduct necessary accelerated aging studies as needed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Systematic Biases in Weak Lensing Cosmology with the Dark Energy Survey

This thesis sets out a practical guide to applying shear measurements as a cosmological tool. We first present one of two science-ready galaxy shape catalogues from Year 1 of the Dark Energy Survey (DES Y1), which covers 1500 square degrees in four bands $griz$, with a median redshift of $0.59$. We describe the shape measurement process implemented by the DES Y1 imshape catalogue, which contains 21.9 million high-quality $r$-band bulge/disc fits. In Chapter 3 a new suite of image simulations, referred to as Hoopoe, are presented. The Hoopoe dataset is tailored to DES Y1 and includes realistic blending, spatial masks and variation in the point spread function. We derive shear corrections, which we show are robust to changes in calibration method, galaxy binning and variance within the simulated dataset. Sources of systematic uncertainty in the simulation-based shear calibration are discussed, leading to a final estimate of the $1\sigma$ uncertainties in the residual multiplica tive bias after calibration of 0.025. Chapter 4 describes an extension of the analysis on the Hoopoe simulations into a detailed investigation of the impact of galaxy neighbours on shape measurement and shear cosmology. Four mechanisms by which neighbours can have a non-negligible influence on shear measurement are identified. These effects, if ignored, would contribute a net multiplicative bias of $m \sim 0.03 - 0.09$ in DES Y1, though the precise impact will depend on both the measurement code and the selection cuts applied. We use the cosmological inference pipeline of DES Y1 to explore the cosmological implications of neighbour bias and show that omitting blending from the calibration simulation for DES Y1 would bias the inferred clustering amplitude $S_8 \equiv \sigma_8 (\omegam /0.3)^{0.5}$ by $1.5 \sigma$ towards low values. Finally, we use the Hoopoe simulations to test the effect of neighbour-induced spatial correlations in the multiplicative bias. We find the cosmo logical impact to be subdominant to statistical error at the! current level of precision. Another major uncertainity in shear cosmology is the accuracy of our ensemble redshift distributions. Chapter 5 presents a numerical investigation into the combined constraining power of cosmic shear, galaxy clustering and their cross-correlation in DES Y1, and the potential for internal calibration of redshift errors. Introducing a moderate uniform bias into the redshift distributions used to model the weak lensing (WL) galaxies is shown to produce a $> 2\sigma$ bias in $S_8$. We demonstrate that this cosmological bias can be eliminated by marginalising over redshift error nuisance parameters. Strikingly, the cosmological constraint of the combined dataset is largely undiminished by the loss of prior information on the WL distributions. We demonstrate that this implicit self-calibration is the result of complementary degeneracy directions in the combined data. In Chapter 6 we present the preliminary results of an investigation into galaxy intrin sic alignments. Using the DES Y1 data, we show a clear dependence in alignment amplitude on galaxy type, in agreement with previous results. We subject these findings to a series of initial robustness tests. We conclude with a short overview of the work presented, and discuss prospects for the future.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

STITCHES: creating new scenarios of climate model output by stitching together pieces of existing simulations

Abstract. Climate model output emulation has long been attempted to support impact research, mainly to fill in gaps in the scenario space. Given the computational cost of running coupled earth system models (ESMs), which are usually the domain of supercomputers and require on the order of days to weeks to complete a century-long simulation, only a handful of different scenarios are usually chosen to externally force ESM simulations. An effective emulator, able to run on standard computers in times of the order of minutes rather than days could therefore be used to derive climate information under scenarios that were not run by ESMs. Lately, the necessity of accounting for internal variability has also made the availability of initial-condition ensembles, under a specific scenario, important, further increasing the computational demand. At least so far, emulators have been limited to simplified ESM-like output, either seasonal, annual, or decadal averages of basic quantities, like temperature and precipitation, often emulated independently of one another. With this work, we propose a more comprehensive solution to ESM output emulation. Our emulator, STITCHES, uses existing archives of earth system models' (ESMs) scenario experiments to construct ESM-like output under new scenarios or enrich existing initial-condition ensembles, which is what other emulators also aim to do. Importantly, however, STITCHES' output has the same characteristics of the ESM output it sets out to emulate: multivariate, spatially resolved, and high frequency, representing both the forced component and the internal variability around it. STITCHES extends the idea of time sampling – according to which climate outcomes are stratified by the global warming level at which they manifest themselves, irrespective of the scenario and time at which they occur – to the construction of a continuous history of ESM-like output over the whole 21st century, consistent with a 21st-century trajectory of global surface air temperature (GSAT) derived from the scenario that has been chosen as the target of the emulation. STITCHES does so by first splitting the target GSAT trajectory into decade-long windows, then matching each window in turn to a decade-long window within an existing model simulation from the available scenario runs according to its proximity to the target in absolute size of the temperature anomaly and its rate of change. A look-up table is therefore created of a sequence of existing experiment–time-window combinations that, when stitched together, create a GSAT trajectory “similar” to the target. Importantly, we can then stitch together much more than GSAT from these windows, i.e., any output that the ESM has saved for these existing experiment–time-window combinations, at any frequency and spatial scale available in its archive. We show that the stitching does not introduce artifacts in the great majority of cases (we look at temperature and precipitation at monthly frequency and on the native grid of the ESM and at an index of ENSO activity, the Southern Oscillation Index). This is true even if the criteria for the identification of the decades to be stitched together are chosen to work for a smoothed time series of annual GSAT, a result we expect given the larger amount of noise affecting most other variables at finer spatial scales and higher frequencies, which therefore are more “forgiving” of the stitching. We successfully test the method's performance over many ESMs and scenarios. Only a few exceptions surface, but these less-than-optimal outcomes are always associated with a scarcity of the archived simulations from which we can gather the decade-long windows that form the building blocks of the emulated time series. In the great majority of cases, STITCHES' performance is satisfactory according to metrics that reward consistency in trends, interannual and inter-ensemble variance, and autocorrelation structure of the time series stitched together. The method therefore can be used to create ESM-like output according to new scenarios, on the basis of a trajectory of GSAT produced according to that scenario, which could be easily obtained by a simple climate model. It can also be used to increase the size of existing initial-condition ensembles. There are aspects of our emulator that will immediately disqualify it for specific applications, like when climate information is needed whose characteristics result from accumulated quantities over windows of times longer than those used as pieces by STITCHES, droughts longer than a decade for example. But for many applications, we argue that a stitched product can satisfy the climate information needs of impact researchers. STITCHES cannot emulate ESM output from scenarios that result in GSAT trajectories outside of the envelope available in the archive, nor can it emulate trajectories with shapes different from existing ones (overshoots with negative derivative, for example). Therefore, the size and characteristics of the available archives of ESM output are the principal limitations for STITCHES' deployment. Thus, we argue for the possibility of designing scenario experiments within, for example, the next phase of the Coupled Model Intercomparison Project according to new principles, relieved of the need to produce a number of similar trajectories that vary only in radiative forcing strength but more strategically covering the space of temperature anomalies and rates of change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Development of an Assessment Method for Radiation Exposure from NORM in Construction Materials - 19032

Once radiological impact is usually considered to be related to nuclear energy accidents and atomic bombs, most of the research on radiation protection has been focused on artificial radionuclides and radioactive waste. Less attention had been given to radiation exposure due to the presence of naturally occurring radioactive materials in raw materials usually considered as not radioactive and used in manufacturing of many building materials. At national level, radiological data from building materials is not available as the control of building materials regarding the content of naturally occurring radionuclides is addressed for the first time in the EU Directive 2013/59/EURATOM. At international level the research developed is largely incomplete: data on the activity concentration measurements of Ra-226, Th-232 and K-40 in building materials used in the construction industry in the EU is non-statistically representative. The data collected are not enough to have an idea of the European situation, but they confirm high concentration of Ra-226, Th-232 and K-40, in some cases. Moreover, most of the research studies carried out in the EU are based on the assessment of the activity concentration index, which was derived for practical monitoring purposes to identify whether a dose criterion is met; to be used only as a screening tool for identifying materials which might be of concern. The dose criterion considers only effective dose due to γ-radiation, but population at home is also exposed to Rn-222 (and Rn-220) from soil, water and building material itself, sometimes to β radiation from superficial materials, and even to Cs-137 from some types of wood. The indoors exposure can be actually much higher than the value assessed with the dose criterion method. Also, in most cases toxic and radioactive components are inseparably. Therefore, all technical questions related to the toxic part of these materials should be addressed: an integrated approach is needed to assess the impacts of using these materials (new materials, recyclates and by-products). Until recently, radiation from natural sources seemed both unremarkable and unalterable - a background phenomenon. It is now known that doses from natural sources and in particular, decay products of radon can be remarkably high within houses in some areas. Therefore, concerning exposure to natural radiation sources, special provisions have been laid down in the EU Directive 1996/28 EURATOM. Still, the radiological evaluation of building materials was not mandatory in this Directive. The most recent EU Directive 2013/59/EURATOM brings some changes concerning the exposure to natural occurring radioactive materials but the previous screening method was kept. An effective dose of 1 mSv/year was set, as a basis for the exposure to radionuclides of natural origin (except for radon). This work seeks to develop an integrated radiological and chemical-mineralogical assessment methodology for realistic exposure scenarios concerning different types of raw materials, by-products and recyclates and used as building materials. The methodology includes the characterization of selected materials accounting for radiological exposure - calculation of effective dose; toxicity assessment - determination of chemical composition and leaching tests, study of changes in the microstructure and consequently in the radon emanation coefficient. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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