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All sources NASA NTRS DOE OSTI

DOE OSTI2024

A Digital Twin Framework for Liquid-cooled Supercomputers as Demonstrated at Exascale

We present ExaDigiT, an open-source framework for developing comprehensive digital twins of liquid-cooled supercomputers. It integrates three main modules: (1) a resource allocator and power simulator, (2) a transient thermo-fluidic cooling model, and (3) an augmented reality model of the supercomputer and central energy plant. The framework enables the study of "what-if" scenarios, system optimizations, and virtual prototyping of future systems. Using Frontier as a case study, we demonstrate the framework's capabilities by replaying six months of system telemetry for systematic verification and validation. Such a comprehensive analysis of a liquid-cooled exascale supercomputer is the first of its kind. ExaDigiT elucidates complex transient cooling system dynamics, runs synthetic or real workloads, and predicts energy losses due to rectification and voltage conversion. Throughout our paper, we present lessons learned to benefit HPC practitioners developing similar digital twins. We envision the digital twin will be a key enabler for sustainable, energy-efficient supercomputing.

Brewer, Wes↗

DOE OSTI2026

RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development

Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.

Ghawaly, James M. [Division of Computer Science an↗

DOE OSTI2021

Low-Cost Radiant Heater for Rapid Response, High-Temperature Heating

High-temperature processing has an irreplaceable role in many research and industrial applications. Despite remarkable development spanning over a century, the pursuit of even higher thermal flux density and more rapid thermal transients has not slowed down. As part of the ongoing energy evolution, many industrial applications are transitioning from direct combustion of fossil fuels as primary energy sources to increasing electrification, capable of adapting to renewable power grids. Thus, there is an emerging need for electrical heaters that can replace burners and supply the heat demand, especially at the highest temperatures. In this study, we report on a radiant heater design that can achieve cyclic heating/cooling rates of up to 400 K min –1 and a temperature range in excess of 1,800 K, comparable to those of commercial infrared gold image furnaces, at high surface and volumetric power densities. The heater consists of a modular unit of incandescent tungsten filament and is enclosed in an evacuated ceramic envelope, chemically inert, tolerant of thermal shock, and impervious to gasses. The material and manufacture cost of such heaters, which is estimated at ~$0.05/W, is less than 0.03% of that for infrared gold image furnaces, which is at >$2/W. Tests of more than 10,000 demanding cycles (high temperature and high heating/cooling rate) over 350 h of total operational time and in different temperature ranges confirm the robust performance of radiant heater prototypes. The design is widely applicable to high-temperature reactor and furnace designs. In thermochemistry research and practice, these radiant heaters could offer multiple benefits compared to solar simulators, lasers, infrared gold furnaces, ceramic heaters, or direct concentration of solar input.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Variable frequency response testbed to validate protective relays up to 20 kHz☆

Microgrids operate in islanding or utility grid mode. In islanding mode, distributed energy sources with power electronics inverters can generate fault currents over a wide range of frequencies. To gain a better understanding of the nature of these events, it is crucial to measure currents at frequencies of up to 20 kHz at transient states with protective relays. Protective relays at these frequency responses should be tested prior to being installed in microgrids. However, testing at high-frequency currents cannot be done with Relay Test Equipment (RTE) that generate signals up to 50th Harmonic for 60 Hz (3 kHz). In this study, a frequency response method and testbed for high-frequency currents of up to 20.16 kHz was developed and tested. The testbed utilized a RTE and High-Frequency Power Source/ Amplifier. Furthermore, frequency relay experiments were run at frequencies of up to 1 and 20.16 kHz at a current magnitude of 0.1 and 0.5 A, respectively. The events were collected, and the current magnitude and frequency were plotted at time and frequency domain, respectively. The study of current magnitude and frequencies of up to 20.16 kHz for two overcurrent relays was performed and validated the variable frequency testbed and methodology.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Radon Kinetics in a Basement Space Measured with Different Devices

Although indoor monitoring of radon and benchmarking of radon measurement devices remain important research topics, few intercomparisons of active radon measurement devices have been performed under realistic conditions, let alone dynamic ones enabling comparison of their transient behavior. Five different radon monitors were therefore placed in a poorly ventilated basement space under three different conditions: 24 h under a steady, elevated radon level, 24 h with fans turned on to produce a radon washout transient, and 9 d with fans turned off for a radon buildup transient. Resulting radon concentrations varied between ~200 and ~2,000 Bq m -3 . Accuracy of the devices were evaluated using root-mean-square error, and ventilation data were fit to first order linear compartmental models. To more accurately model behaviors such as cyclic diurnal variations, the source term corresponding to entry of radon from soil into the basement was considered to be non-constant, as it is likely to vary drastically with both the indoor-outdoor pressure differential and soil concentration variations. Here, the improved radon washout model fit very well with the measurements. Despite a wide variety in list prices, all devices performed similarly during transients and at different radon concentrations.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Improved VOC in RbF-Treated Cu(In,Ga)Se2 Solar Cells via Passivation of Recombination Centers

Cu(In,Ga)Se 2 (CIGS) solar cells have benefited in recent years from the addition of heavy alkali elements, such as Rb, which increase the solar cell open-circuit voltage ( V OC ). To investigate the source of this improvement, here, we compare samples with and without Rb to perform a quantitative comparison of electronic defects and minority carrier lifetime. Deep-level transient and optical spectroscopy measurements were performed on two sets of rubidium fluoride (RbF)-treated and untreated CIGS, and three distinct traps were identified regardless of RbF treatment. The RbF treatment was found to reduce the concentration of the H2 trap, which was previously found to act as a recombination center and is located preferentially at CIGS grain boundaries. Time-resolved photoluminescence measurements showed an increase in effective lifetime after RbF and nearly all lifetime improvement resulted from reductions in bulk recombination. The observed V OC improvement is well correlated with increased minority carrier lifetime and acceptor concentration, which led to increases and decreases in electron and hole quasi-Fermi levels, respectively.

Cu(In Ga)Se2 (CIGS)↗

DOE OSTI2023

Development of MHD for NekRS

A spectral-element-based formulation of incompressible MHD is presented in the context of the open-source fluid-thermal code, Nek5000/RS. The formulation supports magnetic fields in a solid domain that surrounds the fluid domain. Several steady-state and time-transient model problems are presented as part of the code verification process. Nek5000/RS is designed for large-scale turbulence simulations, which will be the next step with this new MHD capability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters

The temporal analysis of products (TAP) reactor, a transient kinetic tool, provides users with information as the catalyst state evolves. However, the state of the art for TAP uncertainty quantification only considers the experimental noise present in the outlet flow signal. Additional sources of uncertainty, including, but not limited to, initial surface coverages, the catalyst zone location, the inert void fraction, and the gas pulse intensity and pulse delay, are not included. For this reason, a framework for quantifying all uncertainty sources present in TAP experiments is presented and applied to a carbon monoxide oxidation case study. Herein, two methods for quantifying these sources of uncertainty are introduced. The first utilizes initial state sensitivities to approximate the parameter variances, as well as to provide insights into the structural certainty of the model. The second generates parameter confidence distributions through an ensemble-based sampling algorithm. This initial state covariance matrix can ultimately be merged with the experimental noise covariance matrix, providing a unified description of the parameter uncertainties for a single TAP experiment.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Transient Stability Analysis of Direct Droop-Controlled Grid-Forming Inverter with Current Clipping as Current Limiting Control

This paper investigates the transient stability of the direct droop-controlled grid-forming (GFM) inverter which employs the current clipping-based approach for overcurrent limitation. An equivalent circuit model of the direct-droop GFM inverter with current clipping is developed for this purpose. It is shown that during overcurrent conditions, the GFM inverter with current clipping acts as a voltage source with a virtual resistance behind the inverter filters. To compute the parameters of this virtual resistance an analytical expression is given in the paper. Then utilizing the developed circuit, a criteria to exit current limiting during post-fault conditions is given. The developed analytical approaches are then validated through electromagnetic transient (EMT) simulation results in PSCAD software and finally concluding remarks are drawn.

Mohiuddin, Sheik Mohammad↗

DOE OSTI2022

SNIa Cosmology Analysis Results from Simulated LSST Images: From Difference Imaging to Constraints on Dark Energy

Abstract The Vera Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to process ∼10 6 transient detections per night. For precision measurements of cosmological parameters and rates, it is critical to understand the detection efficiency, magnitude limits, artifact contamination levels, and biases in the selection and photometry. Here we rigorously test the LSST Difference Image Analysis (DIA) pipeline using simulated images from the Rubin Observatory LSST Dark Energy Science Collaboration Data Challenge (DC2) simulation for the Wide-Fast-Deep survey area. DC2 is the first large-scale (300 deg 2 ) image simulation of a transient survey that includes realistic cadence, variable observing conditions, and CCD image artifacts. We analyze ∼15 deg 2 of DC2 over a 5 yr time span in which artificial point sources from Type Ia supernova (SNIa) light curves have been overlaid onto the images. The magnitude limits per filter are u = 23.66 mag, g = 24.69 mag, r = 24.06 mag, i = 23.45 mag, z = 22.54 mag, and y = 21.62 mag. The artifact contamination levels are ∼90% of all detections, corresponding to ∼1000 artifacts deg –2 in g band, and falling to 300 deg –2 in y band. The photometry has biases <1% for magnitudes 19.5 < m < 23. Our DIA performance on simulated images is similar to that of the Dark Energy Survey difference-imaging pipeline on real images. We also characterize DC2 image properties to produce catalog-level simulations needed for distance bias corrections. We find good agreement between DC2 data and simulations for distributions of signal-to-noise ratio, redshift, and fitted light-curve properties. Applying a realistic SNIa cosmology analysis for redshifts z < 1, we recover the input cosmology parameters to within statistical uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Analysis of an irradiated uranium sample for source attribution without chemical separation using microplasma ionization and ultrahigh resolution mass spectrometry

The use of element isotope ratios has great potential in not only determining the reactor type used to produce plutonium (Pu) but also in determining the burnup and the time since irradiation. While a powerful nuclear forensic technique, determining element isotope ratios is complicated by severe isobaric interferences when performed on typical inductively coupled plasma mass spectrometers. Such analyses require extensive chemical separations prior to analysis to alleviate the inter-elemental isobars. Ultrahigh mass resolution spectrometry provides a potential alternative, greatly reducing the complexity of sample preparation and turnaround times for these critical measurements. To demonstrate the power of the approach, a sample of irradiated, depleted uranium was analyzed with the liquid sampling—atmospheric pressure glow discharge ion source coupled to an Orbitrap mass spectrometer. The Orbitrap is augmented with an external data acquisition system, Spectroswiss’s FTMS-Booster X2T, allowing collection of extended ion transients, providing higher mass resolution. In using this approach, the 150 Sm/ 149 Sm and 152 Sm/ 149 Sm isotope ratios were found to be within 20% of predicted values without any chemical separations and without mass bias corrections. In addition, the 240 Pu/ 239 Pu isotope ratio was determined, free from the 238 UH + interferences common to the ICP-MS platforms, while at the same time allowing for the determination of U isotopic signatures. While these demonstrative results are from a single sample, the advantages of the microplasma/ultrahigh mass resolution approach to intra-element isotope ratio determinations are clear.

Fuel burnup↗

DOE OSTI2025

Utilization of the LS-APGD microplasma/orbitrap-FTMS booster system for detection and isotopic analysis of neodymium nanoparticles

Detection and isotopic analysis of particle populations has seen rapid growth across several application areas, including environmental analysis, nuclear forensics, and food safety. The ability to characterize the particles' unique elemental and isotopic fingerprints could provide information related to formation, processing history, and transport. Regarding nuclear forensics, isotopic analysis of particles derived from diverse materials is often used as a tool to trace the origin and processing history. Mass spectrometric-based techniques currently used for particle population analysis often suffer from limited mass resolution, particularly when dealing with real-world samples that are affected by isobaric and polyatomic interferences from the matrix. To address these analytical challenges, we propose a novel method utilizing the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma ionization source coupled to an ultrahigh resolution Orbitrap mass spectrometer, further enhanced with the FTMS X2T Booster data acquisition and processing unit. The FTMS Booster enables acquisition of extended transient times of up to 3 s, significantly improving mass resolution, thereby reducing or even eliminating the need for prior separation of isobaric or polyatomic interferences. Additionally, the detection of low-abundance isotopes was improved by increasing the signal-to-noise (S/N) ratio. As proof of concept, this study demonstrates the feasibility of the LS-APGD/Orbitrap-FTMS X2T Booster platform for direct analysis using a suspension of well-characterized ∼120 nm neodymium particles. The quality of the isotope ratios values obtained from a few hundred particles were in good agreement with those obtained from homogeneous ionic solutions. These results highlight the potential of the LS-APGD/Orbitrap platform for rapid, accurate, and interference-resilient isotope ratio analysis of particle populations without the need for dissolution and subsequent chemical separations, offering significant advantages for nuclear forensics, safeguards, and environmental applications. The effort here also points to further paths forward, hopefully towards single particle (SP) analysis using microplasma ionization and the ultrahigh resolving power of the Orbitrap mass analyzer.

FTMS X2T booster↗

DOE OSTI2020

Photo-excitation of long-lived transient intermediates in ultracold reactions

In many chemical reactions, the transformation from reactants to products is mediated by transient intermediate complexes. For gas-phase reactions involving molecules with a few atoms, these complexes typically live on the order of 10 ps or less before dissociating, and are therefore rarely influenced by external processes. Here, we demonstrate that the transient intermediate complex K 2 Rb 2 *, formed from collisions between ultracold KRb molecules, undergoes rapid photo-excitation in the presence of a continuous-wave laser source at 1,064 nm, a wavelength commonly used to confine ultracold molecules. These excitations are facilitated by the exceptionally long lifetime of the complex under ultracold conditions. Indeed, by monitoring the change in the complex population after the sudden removal of the excitation light, we directly measure the lifetime of the complex to be 360 ± 30 ns, in agreement with our calculations based on the Rice–Ramsperger–Kassel–Marcus (RRKM) statistical theory. Furthermore, our results shed light on the origin of the two-body loss widely observed in ultracold molecule experiments. Additionally, the long complex lifetime, coupled with the observed photo-excitation pathway, opens up the possibility to spectroscopically probe the structure of the complex with high resolution, thus elucidating the reaction dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation

Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.

Molybdenum-99↗

DOE OSTI2023

Benchmark Specifications for TREAT Tests M5, M6, and M7

Detailed information describing three TREAT tests performed on metallic fuels has been collected and organized for use as a benchmark in evaluating the performance of metallic fuel models and codes. The tests, designated M5, M6, and M7, subjected EBR-II-irradiated fuel pins to a single type of overpower transient (at prototypical conditions with full coolant flow and an exponential power rise on an 8 second period) in flowing sodium loops. Six fuel pins were tested; five were ternary (U-19Pu-10Zr) alloy fuel clad in D9 with burnup ranging from 0.8 to 9.8 at. %, and one was binary alloy fuel (U-10Zr) clad in HT9 with 2.9 at. % burnup. The information gathered from the test records is expected to be useful for pre-transient characterization of the irradiated fuel pins as well as the transient analysis of the metallic fuel when subjected to severe accident conditions. This report presents benchmark specifications for the M5, M6, and M7 TREAT tests, identifies where primary sources of benchmark-related information can be found, and includes background information to help a user of the data understand their applicability and limitations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Using Energy Storage-Based Grid Forming Inverters for Operational Reserve in Hybrid Diesel Microgrids

In remote arctic communities, where access to a bulk electrical grid interconnection is not available, the implementation of islanded microgrids has been the most viable way to produce and distribute electricity services to their inhabitants. Historically, these islanded grids have relied primarily on diesel generators or hydropower resources to supply the baseload. However, this practice can result in increased expense due to the high costs associated with fuel transportation and the significant amounts of on-site storage necessary when fuel transportation is unavailable during winter months. In order to mitigate this problem, arctic microgrids have started to transition to a hybrid-source operational mode by incorporating renewable energy sources that are inherently variable in nature, such as wind or solar. Due to their highly stochastic behavior, these hybrid-source islanded microgrids can pose potential issues related to power quality due to introduction of rapid net load fluctuations and inability of diesel generators to respond rapidly. In addition, non-firm stochastic sources can require significant idling diesel generator resources to serve as spinning reserves, which is inefficient and wasteful. This work studies the problems that may arise in the transient dynamics of a real-world hybrid diesel microgrid when subjected to a loss of wind generation. Moreover, this work proposes a transition from a diesel spinning reserve to a battery energy-storage system (BESS) operating reserve scheme. The study of the proposed transition is important in establishing the fundamental implication of transient dynamics and the potential benefits of integrating a BESS as a spinning reserve in terms of stability, frequency nadir, and transient voltage deviation. The methods to investigate and validate the transient dynamics relied on both electromagnetic simulation models of GFMIs and a commercially available GFMI in an experimental power hardware-in-the-loop setup. The simulation results showed that the proposed operating reserve scheme improves the power quality of the system in terms of voltage deviation and frequency nadir when the microgrid is subjected to a loss of wind generation scenario. Depending on the simulation cases, adding a GFMI reduced the frequency nadir between 65.3% and 86.7%. Moreover, the reductions in the voltage deviations improved between 3.6% and 23.0%. From these results it can be concluded that the integration of a GFMI can reduce the frequency nadir in a hybrid diesel microgrid, and in turn, reduce diesel consumption, which improves system reliability while reducing fuel expenses. Furthermore, the novelty of this work relies on the fact that the offline simulation results were validated using a power hardware-in-the-loop platform that incorporated a 100 kVA commercially available GFMI as the device under test.

Hernandez-Alvidrez, Javier↗

DOE OSTI2020

Source identification by non-negative matrix factorization combined with semi-supervised clustering

Machine-learning methods and apparatus are provided to solve blind source separation problems with an unknown number of sources and having a signal propagation model with features such as wave-like propagation, medium-dependent velocity, attenuation, diffusion, and/or advection, between sources and sensors. In exemplary embodiments, multiple trials of non-negative matrix factorization are performed for a fixed number of sources, with selection criteria applied to determine successful trials. A semi-supervised clustering procedure is applied to trial results, and the clustering results are evaluated for robustness using measures for reconstruction quality and cluster separation. The number of sources is determined by comparing these measures for different trial numbers of sources. Source locations and parameters of the signal propagation model can also be determined. Disclosed methods are applicable to a wide range of spatial problems including chemical dispersal, pressure transients, and electromagnetic signals, and also to non-spatial problems such as cancer mutation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Source identification by non-negative matrix factorization combined with semi-supervised clustering

Alexandrov, Boian S.↗