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DOE OSTI2024

Super Resolution for Renewable Energy Resource Data With Wind From Reanalysis Data (Sup3rWind) and Application to Ukraine [Slides]

In this work we present a novel deep learning-based downscaling method, using generative adversarial networks (GANs), for generating high-resolution wind resource data from ECMWF Reanalysis v5 data (ERA5). We show that by training a GAN model on ERA5, as opposed to coarsened high-resolution data, we achieve results that are competitive with conventional dynamical downscaling. This GAN-based downscaling method additionally reduces computational costs over dynamical downscaling by two orders of magnitude. All GANs are trained on data sampled from CONUS, selected to provide a diverse sampling of terrain conditions, and validated on observational data along with data held out from training. This cross-validation shows low error and high correlations with observations and excellent agreement with hold out data across physical distributions. Our approach is finally used to downscale 30km hourly ERA5 to 2-km 5-minute wind data, for January 2000 through December 2023, at multiple hub heights, over Ukraine, Moldova, and part of Romania. Comparisons against observational data from Meteorological Assimilation Data Ingest System (MADIS) and multiple wind farms show the same level of performance as for CONUS validation. This 24 year data record is the first member of the "super resolution for renewable energy resource data with wind from reanalysis data" dataset (Sup3rWind).

17 WIND ENERGY↗

DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗

DOE OSTI2025

Accurate and rapid acoustic damage characterization in complex structures using sparse sensor networks and deep learning models

Damage diagnosis in critical components is essential for ensuring the safety and reliability of operations across industries, spanning manufacturing, aerospace, and energy. Traditional acoustic nondestructive testing methods primarily focus on detecting defects through the direct scattering of single-mode incident waves from the damage, which limit their applicability to simple structures and small inspection areas. Our earlier research demonstrated that machine learning algorithms combined with sparse sensor networks can identify critical defect signatures even from multiply scattered, multi-mode acoustic signals, indicating the potential for improved defect inspection in complex, real-world structures. In this work, we demonstrate the successful implementation of this approach in a fixed sensor configuration to rapidly and accurately detect simulated defects in a geometrically complex, real-world structure, a brake rotor hub. Three different types of defects were physically simulated on the surface of the hub, and the collected data were used to train an autoencoder-based deep learning model. Two models were tested, one using single measurements and the other using multiple measurements taking advantage of the spatial distribution of the sensor network. After training, the multi-measurement model achieved 100 % accuracy in identifying, classifying, and locating unseen, unique damages. This work illustrates the potential of the proposed method for a wide range of industrial applications.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Tidal Energy Available for Deep Ocean Mixing: Bounds from Altimetry Data

Maintenance of the large-scale thermohaline circulation has long presented a problem to oceanographers. Observed mixing rates in the pelagic ocean are an order of magnitude too small to balance the rate at which dense bottom water is created at high latitudes. Recent observational and theoretical work suggests that much of this mixing may occur in hot spots near areas of rough topography (e.g., mid-ocean ridges and island arcs). Barotropic tidal currents provide a very plausible source of energy to maintain these mixing processes. Topex/Poseidon (T/P) satellite altimetry data have made precise mapping of open ocean tidal elevations possible for the first time. We can thus obtain empirical, spatially localized, estimates of barotropic tidal dissipation. These provide an upper bound on the amount of tidal energy that is dissipated in the deep ocean, and hence is available for deep mixing. We will present and compare maps of open ocean tidal energy flux divergence, and estimates of tidal energy flux into shallow seas, derived from T/P altimetry data using both formal data assimilation methods and empirical approaches. With the data assimilation methods we can place formal error bars on the fluxes. Our results show that 20-25% of tidal energy dissipation occurs outside of the shallow seas, the traditional sink for tidal energy. This suggests that up to 1 TW of energy may be available from the tides (lunar and solar) for mixing the deep ocean. The dissipation indeed appears to be concentrated over areas of rough topography.

Egbert, Gary D.↗

NASA NTRS1999

Tidal Energy Available for Deep Ocean Mixing: Bounds from Altimetry Data

Maintenance of the large-scale thermohaline circulation has long presented an interesting problem. Observed mixing rates in the pelagic ocean are an order of magnitude too small to balance the rate at which dense bottom water is created at high latitudes. Recent observational and theoretical work suggests that much of this mixing may occur in hot spots near areas of rough topography (e.g., mid-ocean ridges and island arcs). Barotropic tidal currents provide a very plausible source of energy to maintain these mixing processes. Topex/Poseidon satellite altimetry data have made precise mapping of open ocean tidal elevations possible for the first time. We can thus obtain empirical, spatially localized, estimates of barotropic tidal dissipation. These provide an upper bound on the amount of tidal energy that is dissipated in the deep ocean, and hence is available for deep mixing. We will present and compare maps of open ocean tidal energy flux divergence, and estimates of tidal energy flux into shallow seas, derived from T/P altimetry data using both formal data assimilation methods and empirical approaches. With the data assimilation methods we can place formal error bars on the fluxes. Our results show that 20-25% of tidal energy dissipation occurs outside of the shallow seas, the traditional sink for tidal energy. This suggests that up to 1 TW of energy may be available from the tides (lunar and solar) for mixing the deep ocean. The dissipation indeed appears to be concentrated over areas of rough topography.

Ray, Richard D.↗

NASA NTRS1999

Tidal Energy Available for Deep Ocean Mixing: Bounds From Altimetry Data

Maintenance of the large-scale thermohaline circulation has long presented a problem to oceanographers. Observed mixing rates in the pelagic ocean are an order of magnitude too small to balance the rate at which dense bottom water is created at high latitudes. Recent observational and theoretical work suggests that much of this mixing may occur in hot spots near areas of rough topography (e.g., mid-ocean ridges and island arcs). Barotropic tidal currents provide a very plausible source of energy to maintain these mixing processes. Topex/Poseidon satellite altimetry data have made precise mapping of open ocean tidal elevations possible for the first time. We can thus obtain empirical, spatially localized, estimates of barotropic tidal dissipation. These provide an upper bound on the amount of tidal energy that is dissipated in the deep ocean, and hence is available for deep mixing. We will present and compare maps of open ocean tidal energy flux divergence, and estimates of tidal energy flux into shallow seas, derived from T/P altimetry data using both formal data assimilation methods and empirical approaches. With the data assimilation methods we can place formal error bars on the fluxes. Our results show that 20-25% of tidal energy dissipation occurs outside of the shallow seas, the traditional sink for tidal energy. This suggests that up to 1 TW of energy may be available from the tides (lunar and solar) for mixing the deep ocean. The dissipation indeed appears to be concentrated over areas of rough topography.

Egbert, Gary D.↗

NASA NTRS1978

Study of electronic properties in proton- and electron-irradiated GaAlAs and GaAs solar cell materials

Diagnostical measurement techniques such as dark I-V, C-V, the thermally insulated capacitance, and the deep level transient spectroscopy methods were employed to study defect properties in the proton-irradiated n-GaAs materials. Defect energy levels, thermal emission rates, and capture cross sections of electrons as well as trap densities were deduced from these measurements and the results are presented. Correlations between the measured defect parameters and the dark I-V characteristics of the n-GaAs Schottky barrier diodes are also discussed. Defect energy levels (i.e., electron traps) determined are also compared with published data in order to identify their physical origins.

Li, S. S.↗

NASA NTRS1989

Deep-level transient spectroscopy of Al(x)Ga(1-x)As/GaAs using nondestructive acousto-electric voltage measurement

The amplitude and the transient time constant of the acoustoelectric voltage were measured as a function of temperature to determine the activation energy of deep levels in Al(x)Ga(1-x)As/GaAs grown by molecular-beam epitaxy. In comparison to other methods based on monitoring the capacitance transient, deep-level transient spectroscopy has several advantages. The technique is nondestructive and highly sensitive, and, because of the dependence of the polarity of the acoustoelectric voltage on the carrier type, it yields information about the charge of the transient carriers and the type of deep traps involved in the release or trapping of these carriers.

Tabib-Azar, Massood↗

DOE OSTI2026

Michel Electron Selection with SPINE for DUNE Far Detector Simulation

Michel electrons are a valuable input for particle detector calibration due to their consistent kinetic energy distribution. This report details the evaluation of a Michel electron identification method's application to simulated data from the DUNE (Deep Underground Neutrino Experiment) far detector. This method, which relies on the neural network-based particle classification software SPINE (Scalable Particle Imaging with Neural Embeddings), was developed and calibrated using simulated data for the SBND (Short-Baseline Neutrino Detector) experiment before being applied to simulated DUNE data from a 1x2x6 subset of far detector modules.

Wilson, Dante [Colorado State U.]↗

DOE OSTI2025

The NGC 3109 Satellite System: The First Systematic Resolved Search for Dwarf Galaxies Around an SMC-mass Host

We report the results of the deepest search to date for dwarf galaxies around NGC 3109, a barred spiral galaxy with a mass similar to that of the Small Magellanic Cloud (SMC), using a semiautomated search method. Using the Dark Energy Camera, we survey a region covering a projected distance of ∼70 kpc of NGC 3109 (D = 1.3 Mpc, R vir ∼ 90 kpc, M ∼ 10 8 M*) as part of the MADCASH and DELVE-DEEP programs. We introduce a newly developed semiresolved search method, used alongside a resolved search, to identify crowded dwarf galaxies around NGC 3109. Using both approaches, we successfully recover the known satellites Antlia and Antlia B. We identified a promising candidate, which was later confirmed to be a background dwarf through deep follow-up observations. Our detection limits are well defined, with the sample ∼80% complete down to M V ∼ −8.0, and include detections of dwarf galaxies as faint as M V ∼ −6.0. This is the first comprehensive study of a satellite system through resolved stars around an SMC mass host. Our results show that NGC 3109 has more bright (M V ∼ −9.0) satellites than the mean predictions from cold dark matter models, but well within the host-to-host scatter. A larger sample of LMC/SMC-mass hosts is needed to test whether or not the observations are consistent with current model expectations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1985

EL2 and related defects in GaAs - Challenges and pitfalls

The incorporation process of nonequilibrium vacancies in melt-grown GaAs is strongly complicated by deviations from stoichiometry and the presence of two sublattices. Many of the microdefects originating in these vacancies and their interactions introduce energy levels (shallow and deep) within the energy gap. The direct identification of the chemical or structural signature of these defects and its direct correlation to their electronic behavior is not generally possible. It is necessary, therefore, to rely on indirect methods and phenomenological models and deal with the associated pitfalls. EL2, a microdefect introducing a deep donor level, has been in the limelight in recent years because it is believed to be responsible for the semi-insulating behavior of undoped GaAs. Although much progress has been made towards understanding its origin and nature, some relevant questions remain unanswered. An attempt is made to assess the present status of understanding of EL2 in the light of most recent results.

Gatos, H. C.↗

NASA NTRS1985

EL2 and related defects in GaAs - Challenges and pitfalls

The incorporation process of nonequilibrium vacancies in melt-grown GaAs is strongly complicated by deviations from stoichiometry, and the presence of two sublattices. Many of the microdefects originating in these vacancies and their interactions introduce energy levels (shallow and deep) within the energy gap. The direct identification of the chemical or structural signature of these defects and its direct correlation to their electronic behavior is not generally possible. It is therefore necessary to rely on indirect methods and phenomenological models and be confronted with the associated pitfalls. EL2, a microdefect introducing a deep donor level, has been in the limelight in recent years because it is believed to be responsible for the semi-insulating behavior of undoped GaAs. Although much progress has been made towards understanding its origin and nature, some relevant questions remain unanswered. An attempt is made to assess the present status of understanding of EL2 in the light of the most recent results.

Gatos, H. C.↗

DOE OSTI2024

Deep Reinforcement Learning for Microgrid Cost Optimization Considering Load Flexibility

This paper proposes a novel Soft-Actor-Critic (SAC) based Deep Reinforcement Learning (DRL) method for optimizing the cost of microgrid operation by leveraging load flexibility. The proposed SAC-DRL method is designed to coordinate the control of distributed energy resources (DERs) and flexible load, addressing practical energy billing formation by power distribution utilities. Key contributions include an innovative reward function to mitigate sparse reward challenges and a mixed control strategy for discrete and continuous variables, ensuring radial network topology and minimizing power loss. We evaluate the proposed method on the model of a real microgrid located in Southern California, U.S.. The SAC-DRL model is tested to demonstrate its efficacy in reducing grid dependence, optimizing resource use, and minimizing costs. The results highlight the potential of DRL in modern energy systems, offering a sustainable and economically efficient solution for energy management in microgrids.

deep reinforcement learning↗

DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗

DOE OSTI2024

Dark Energy Survey Deep Field photometric redshift performance and training incompleteness assessment

Context. The determination of accurate photometric redshifts (photo-zs) in large imaging galaxy surveys is key for cosmological studies. One of the most common approaches are machine learning techniques. These methods require a spectroscopic or reference sample to train the algorithms. Attention has to be paid to the quality and properties of these samples since they are key factors in the estimation of reliable photo-zs. Aims. The goal of this work is to calculate the photo-zs for the Y3 DES Deep Fields catalogue using the DNF machine learning algorithm. Moreover, we want to develop techniques to assess the incompleteness of the training sample and metrics to study how incompleteness affects the quality of photometric redshifts. Finally, we are interested in comparing the performance obtained with respect to the EAzY template fitting approach on Y3 DES Deep Fields catalogue. Methods. We have emulated -- at brighter magnitude -- the training incompleteness with a spectroscopic sample whose redshifts are known to have a measurable view of the problem. We have used a principal component analysis to graphically assess incompleteness and to relate it with the performance parameters provided by DNF. Finally, we have applied the results about the incompleteness to the photo-z computation on Y3 DES Deep Fields with DNF and estimated its performance. Results. The photo-zs for the galaxies on DES Deep Fields have been computed with the DNF algorithm and added to the Y3 DES Deep Fields catalogue. They are available at https://des.ncsa.illinois.edu/releases/y3a2/Y3deepfields. Some techniques have been developed to evaluate the performance in the absence of "true" redshift and to assess completeness. We have studied... (Partial abstract)

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Microscopy Methods for Life Detection on Ocean Worlds

On Earth, light microscopy is commonly used in microbiology to identify organisms and observe their interactions with the environment; this makes it an attractive technique for in situ life detection methods on ocean worlds. As a standalone technique, brightfield microscopy, while able to provide important contextual information, has limited usefulness as a life detection technique because it is often challenging to differentiate between abiotic and biotic particles based solely on their size and shape, which may introduce risks of false positive or false negative interpretations. However, these risks can be reduced by combining brightfield microscopy with fluorescence microscopy to provide a method that correlate sample chemistry with sample morphology. In this work, we have used the Luminescence Imager for Exploration (LIfE), a brightfield and epifluorescence microscope with an integrated sample processing system (matured under the Concepts for Ocean worlds Life Detection Technology and Instrument Concepts of Europa Exploration programs) to develop methods that increase the fidelity of in situ microscopy life detection measurements through two main approaches. First, native fluorescence is excited in molecules that contain aromatic moieties such as proteins (using deep UV excitation), and energy carrying molecules and endogenous chromophores (using visible-light excitation), to correlate the location of these species with cell-like structural features (brightfield imaging). Second, fluorescent stains are used to selectively image cells and cell fragments by targeting proteins, lipids, and nucleic acids. We discuss the results of tests, obtained using ocean world analog samples, that have examined trades associated with implementing these methods autonomously in planetary missions, including the intrinsic properties of candidate fluorescence dyes and long-term storage and radiation stability.

Pavel E. Z. Klier↗

NASA NTRSDate not supplied

Microscopy Methods for Life Detection on Ocean Worlds

Pavel E Z Klier↗

DOE OSTI2025

An obscured quasar census with the 4MOST IR AGN survey: design, predicted properties, and scientific goals

ABSTRACT We present the 4MOST (4-metre Multi-Object Spectroscopic Telescope) infrared (IR) AGN survey, the first large-scale optical spectroscopic survey characterizing mid-infrared (MIR) selected obscured active galactic nuclei (AGNs). The survey targets $\approx 212\,000$ obscured IR AGN candidates over $\approx 10\,000 \rm \: deg^2$ down to a magnitude limit of $r_{\rm AB}=22.8 \, \rm mag$ and will be $\approx 100 \times$ larger than any existing obscured IR AGN spectroscopic sample. We select the targets using an MIR colour criterion applied to the unWISE catalogue from the WISE (Wide-field Infrared Survey Explorer) all-sky survey, and then apply a $r-W2\ge 5.9 \rm \: mag$ cut; we demonstrate that this selection will mostly identify sources obscured by $N_{\rm H}>10^{22} \rm \: cm^{-2}$. The survey complements the 4MOST X-ray survey, which will follow up $\sim 1\,\rm M$ eROSITA (extended ROentgen Survey with an Imaging Telescope Array)-selected (typically unobscured) AGN. We perform simulations to predict the quality of the spectra that we will obtain and validate our MIR–optical colour-selection method using X-ray spectral constraints and UV-to-far-IR spectral energy distribution (SED) modelling in four well-observed deep-sky fields. We find that: (1) $\approx 80-87{{\ \rm per\ cent}}$ of the WISE-selected targets are AGN down to $r_{\rm AB}=22.1-22.8 \: \rm mag$ of which $\approx 70{{\ \rm per\ cent}}$ are obscured by $N_{\rm H}>10^{22} \: \rm cm^{-2}$, and (2) $\approx 80{{\ \rm per\ cent}}$ of the 4MOST IR AGN sample will remain undetected by the deepest eROSITA observations due to extreme absorption. Our SED-fitting results show that the 4MOST IR AGN survey will primarily identify obscured AGN and quasars ($\approx 55{{\ \rm per\ cent}}$ of the sample is expected to have $L_{\rm AGN,IR}>10^{45} \rm \: erg \: s^{-1}$) residing in massive galaxies ($M_{\star }\approx 10^{10}-10^{12} \rm \: M_{\odot }$) at $z\approx 0.5-3.5$ with $\approx 33{{\ \rm per\ cent}}$ expected to be hosted by starburst galaxies.

Andonie, Carolina (ORCID:0000000255804298)↗