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DOE OSTI2026

EXERGETIC: De-Risking Next-Generation Resilient Geothermal Hybrids via At-Scale Evaluation Using Virtual Emulation Digital Twin Environment for Efficient Operation

The DOE-GTO-funded project, award number 5.1.2.12, entitled "EXERGETIC - De-risking Next Generation Resilient Geothermal Hybrids via at-Scale Evaluation Using a Virtual Emulation Digital Twin Environment for Efficient Operation," advances the solution to these challenges by developing and validating a geothermal co-emulation environment implemented at the National Laboratory of the Rockies (NLR)'s Advanced Research on Integrated Energy Systems (ARIES) platform. This framework enables the de-risking of next-generation geothermal and geothermal hybrid systems through high-fidelity modeling, real-time digital emulation, advanced control strategies, and techno-economic assessment. The project focused on geothermal hybrid configurations that integrate geothermal power plants with concentrated solar power and underground thermal energy storage, enabling enhanced efficiency, flexibility, and grid support capabilities. The main goal of this project was the development of a geothermal digital co-emulation environment to demonstrate the technical and economic value of geothermal hybrid systems and their contribution to grid stability and flexibility. The EXERGETIC framework combined physics-based models, controls, and real assets at ARIES, including digital real-time simulators (DRTS), a 20-MW-scale controllable grid interface (CGI), and a 2-MW conventional generator. Detailed transient models were developed for the key subsystems of a hybrid geothermal plant, including parabolic trough solar collectors, reservoir thermal energy storage (RTES), and a binary Organic Rankine Cycle (ORC) power plant. The ORC model explicitly captured thermal inertia and off-design operation and integrated control strategies to dynamically respond to electric load profiles. The models were validated against published experimental and numerical studies, demonstrating strong agreement and confirming the accuracy and robustness of the modeling approach. The resulting digital twin represents geothermal-solar-storage systems at multiple scales (1 MW to 100 MW) and enables realistic emulation of grid-connected operation. The control architecture allows the geothermal resource to provide stable baseload generation, while solar and stored thermal energy supply flexible, dispatchable support during periods of high demand or variable grid conditions. A key contribution of the EXERGETIC project is the demonstration that geothermal hybrid systems can be designed to be active grid assets rather than passive baseload generators. Using the ARIES platform, the digital twin was evaluated under multiple grid scenarios, including load following, voltage support at the distribution level, and frequency response at the transmission level. Results show that hybrid geothermal systems can respond effectively to dynamic grid conditions, providing inertia-like behavior, primary frequency support, and voltage regulation through coordinated control. In addition to the performance and grid services capability analysis of geothermal and hybrid geothermal systems, the EXERGETIC project also focused on scalability and techno-economic analysis of geothermal hybrid plants. In particular, for the scalability analysis, machine-learning (ML)-based surrogate models were trained using data generated from the geothermal digital twin under different grid-connected scenarios and plant capacities. These ML models demonstrated strong interpolation and extrapolation capabilities across plant sizes, accurately reproducing both steady-state and transient responses with very low errors. Regarding the techno-economic analysis, plant performance results were integrated with cost models for hybrid geothermal systems, and the levelized cost of electricity (LCOE) was used as the main economic metric to evaluate system performance across a range of system capacities, solar shares, solar multiples, and storage durations. Results indicate that economies of scale significantly reduce geothermal LCOE as plant capacity increases, with large-scale systems (25-100 MW) achieving substantially lower costs than small plants. Hybridization with solar thermal energy and storage further improves economic performance by increasing capacity utilization and enabling flexible dispatch. In addition, thermal storage plays a critical role in reducing LCOE by maximizing geothermal, solar, and stored energy resources. In summary, the results from this project demonstrate that geothermal hybrid systems represent a promising alternative for increasing the energy conversion efficiency of geothermal technologies, contributing to the preservation of geothermal resources, and supporting the transition of geothermal plants from traditional baseload resources into flexible, resilient, and cost-competitive energy conversion technologies.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

A tweezer array with 6,100 highly coherent atomic qubits

Optical tweezer arrays have transformed atomic and molecular physics, now forming the backbone for a range of leading experiments in quantum computing, simulation and metrology. Typical experiments trap tens to hundreds of atomic qubits and, recently, systems with around 1,000 atoms were realized without defining qubits or demonstrating coherent control. However, scaling to thousands of atomic qubits with long coherence times and low-loss and high-fidelity imaging is an outstanding challenge and critical for progress in quantum science, particularly towards quantum error correction (QEC). Here we experimentally realize an array of optical tweezers trapping more than 6,100 neutral atoms in around 12,000 sites, simultaneously surpassing state-of-the-art performance for several metrics that underpin the success of the platform. Specifically, while scaling to such a large number of atoms, we demonstrate a coherence time of 12.6(1) s, a record for hyperfine qubits in an optical tweezer array. We show room-temperature trapping lifetimes of about 23 min, enabling record-high imaging survival of 99.98952(1)% with an imaging fidelity of more than 99.99%. We present a plan for zone-based quantum computing and demonstrate necessary coherence-preserving qubit transport and pick-up/drop-off operations on large spatial scales, characterized through interleaved randomized benchmarking. Our results, along with recent developments, indicate that universal quantum computing and QEC with thousands to tens of thousands of physical qubits could be a near-term prospect.

atomic and molecular physics↗

DOE OSTI2022

A Summary of Validation Studies for the Integrated TIGER Series Performed on ACORN Plus-up 218468/99

The Integrated TIGER Series (ITS) transport code is a valuable tool for photon-electron transport. A seven-problem validation suite exists to make sure that the ITS transport code works as intended. It is important to ensure that data from benchmark problems is correctly compared to simulated data. Additionally, the validation suite did not previously make use of a consistent quantitative metric for comparing experimental and simulated datasets. To this end, the goal of this long-term project was to expand the validation suite both in problem type and in the quality of the error assessment. To accomplish that, the seven validation problems in the suite were examined for potential drawbacks. When a drawback was identified, the problems were ranked based on severity of the drawback and approachability of a solution. We determined that meaningful improvements could be made to the validation suite by improving the analysis for the Lockwood Albedo problem and by introducing the Ross dataset as an eighth problem to the suite. The Lockwood error analysis has been completed and will be integrated in the future. The Ross data is unfinished, but significant progress has been made towards analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Meta-uncertainty for particle image velocimetry

Uncertainty quantification for Particle Image Velocimetry (PIV) is critical for comparing experimentally measured flow fields with Computational Fluid Dynamics (CFD) results, and model design and validation. However, PIV features a complex measurement chain with coupled, non-linear error sources, and quantifying the uncertainty is challenging. Multiple assessments show that none of the current methods can reliably measure the actual uncertainty across a wide range of experiments, and estimates can vary. Because the current methods differ in assumptions regarding the measurement process and calculation procedures, it is not clear which method is best to use for an experiment where the error distribution is unknown. To address this issue, we propose a method to estimate an uncertainty method's sensitivity and reliability, termed the Meta-Uncertainty. The novel approach is automated, local, and instantaneous, and based on perturbation of the recorded particle images. We developed an image perturbation scheme based on adding random unmatched particles to the interrogation window pair considering the signal-to-noise (SNR) of the correlation plane. Each uncertainty scheme's response to several trials of random particle addition is used to estimate a reliability metric, defined as the rate of change of the inter-quartile range (IQR) of the uncertainties with increasing levels of particle addition. We also propose applying the meta-uncertainty as a weighting metric to combine uncertainty estimates from individual schemes, based on ideas from the consensus forecasting literature. We use planar and stereo PIV measurements across a range of canonical flows to assess the performance of the uncertainty schemes. Further, a novel method is introduced to assess an uncertainty scheme's performance based on a quantile comparison of the error and uncertainty distributions, generalizing the current method of comparing the RMS of the two distributions. Here, the results show that the combined uncertainty method outperforms the individual methods, and this work establishes the meta-uncertainty as a useful reliability assessment tool for PIV uncertainty quantification.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Assessment of Model Hub Height Wind Speed Performance Using DOE Lidar Buoy Data

As the offshore wind industry continues to gain momentum both in the U.S. and globally, reanalysis products remain essential tools for the lifecycle of a wind farm. From project siting and production estimates to determining construction and maintenance windows, reanalysis products play an important role. These regional and global long-term models also serve as inputs to higher resolution models. With such wide-ranging impacts on the offshore wind industry, the need for validation of reanalysis products is strong, particularly at typical turbine hub heights. Pacific Northwest National Laboratory (PNNL) operates two AXYS WindSentinelTM buoys for the U.S. Department of Energy (DOE) in order to collect meteorological and oceanographic data, including hub height wind speed, in areas of interest for offshore wind development. This work uses DOE buoy observations off the coasts of New Jersey and Virginia to evaluate the performance of Modern Era Retrospective Analysis for Research and Applications-2 (MERRA-2), the North American Regional Reanalysis (NARR), the European Center for Medium-Range Weather Forecasts (ECMWF) Reanalysis 5th generation (ERA5), and the National Oceanic and Atmospheric Administration (NOAA) assimilation system Rapid Refresh (RAP). Biases and degrees of correspondence are determined for each reanalysis product in order to provide insights on the performance and uncertainty for long-term wind resource characterization. With the baseline metrics determined, this work proceeds with an investigation into the sources of large deviations between the modeled and observed hub height wind speeds during the East Coast lidar buoy deployments. Consistent sources of reanalysis model error include stably stratified flow conditions, high wind shear, flow parallel to the coastline, and tropical and winter storms. For the near shore New Jersey location, offshore winds (i.e. blowing from land to water) tend to be associated with model overestimation of observed hub height wind speed, while winds parallel to the coastline are correlated with model underestimation of wind speed. Similarly, near the Virginia buoy, during southerly winds (parallel to the coastline) models underestimate the observed wind speed due to coastal upwelling. Reanalysis model wind speeds underestimate the hub height winds with increasing stable atmospheric stratification. Reanalysis model biases are seen when the observed wind speeds approach or exceed typical turbine cut-out speeds (around 20 m s-1). Large model errors during winter and tropical storm events, high wind speed events, and ramp events are often the result of wind speed timing and magnitude offsets. Overall, ERA5 provides the most successful representation of observed offshore hub height wind speeds at the U.S. East Coast buoy locations and is therefore best suited as an input boundary condition for model case studies. ERA5 performs well for a variety of atmospheric phenomena, including storms and sea breezes, however RAP, the next most successful reanalysis model, performs best in capturing the frequency of ramp events.

17 WIND ENERGY↗

DOE OSTI2024

NuQKD: A Modular Quantum Key Distribution Simulation Framework for Engineering Applications

Abstract An experimental Quantum Key Distribution (QKD) implementation requires advanced costly hardware, unavailable in most research environments, making protocol testing and performance evaluation complicated. This has been a major motivation for the development of QKD simulation frameworks, to allow researchers to obtain insight before proceeding into practical implementations. Several simulators have been introduced over the recent years. However, only four are publicly available, only one of which models equipment imperfections. Currently, no open‐source simulator includes all following capabilities: channel attenuation modelling, equipment imperfections and effects on key rates, estimation of elapsed time during classical and quantum‐ channel processes, use of truly random binary sequences for qubits and measurement bases, shared ‐bit fraction customization. In this paper, we present NuQKD, an open‐ source modular, intuitive simulator, featuring all the above capabilities. NuQKD establishes communication between two computer terminals, accepts custom user inputs (iterations, raw key size, attacker interception rate etc.) and evaluates the sifted key, Quantum Bit Error Rate (QBER), elapsed communication time, and more. NuQKD capabilities include optical fiber and free ‐space simulation, modeling of equipment/channel imperfections, bitstrings from True Random Number Generators, decoy‐state protocol support, and automated evaluation of performance metrics. We expect NuQKD to enable convenient and accurate representation of actual experimental conditions.

Gkouliaras, Konstantinos↗

DOE OSTI2022

The Illumination of Thunderclouds by Lightning: 3. Retrieving Optical Source Altitude

Abstract Optical space‐based lightning sensors such as the Geostationary Lightning Mapper (GLM) detect and geolocate lightning by recording rapid changes in cloud top illumination. While lightning locations can be determined to within a pixel on the GLM imaging array, these instruments are not individually able to natively report lightning altitude. It has previously been shown that thunderclouds are illuminated differently based on the altitude of the optical source. In this study, we examine how altitude information can be extracted from the spatial distributions of GLM energy recorded from each optical pulse. We match GLM “groups” with Lightning Mapping Array (LMA) source data that accurately report the 3‐D positions of coincident Radio‐Frequency (RF) emitters. We then use machine learning methods to predict the mean LMA source altitudes matched to GLM groups using metrics from the optical data that describe the amplitude, breadth, and texture of the group spatial energy distribution. The resulting model can predict the LMA mean source altitude from GLM group data with a median absolute error of <1.5 km, which is sufficient to determine the location of the charge layer where the optical energy originated. This model is able to capture changes to the source altitude distribution in response to convective processes in the thunderstorm, and the GLM predictions can reveal the vertical structure of individual flashes ‐ enabling 3‐D flash geolocation with GLM for the first time. Future work will account for differences in thunderstorm charge/precipitation structures and viewing angle across the GLM Field of View.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Machine Learning-Based Process Control for Injection Molding of Recycled Polypropylene

The increased interest in artificial intelligence in manufacturing has driven the adoption of machine learning to optimize processes and improve efficiency. A key challenge in injection molding is the variability of recycled materials, which affects part quality and processing stability. This study presents a novel closed-loop process control approach for injection molding, leveraging machine learning to adaptively predict processing inputs and quality outcomes. The methodology was tested on five blends of recycled polypropylene (rPP), using artificial neural networks (ANNs), linear regression, and polynomial regression to model the relationships between material properties and process parameters. The dataset was split 80/20 into training and testing sets. The ANN model was implemented using TensorFlow and Keras, with six hidden layers of 32 neurons per layer, ReLU activation, and an Adam optimizer. Empirical tuning and early stopping were used to optimize performance and prevent overfitting. Predictions were evaluated based on mean absolute error (MAE), mean squared error (MSE), and percentage error. The results showed that yield stress, ultimate elongation, and part weight were accurately predicted within a 5% error for linear and polynomial regression models and within a 10% error for the ANN. However, modulus predictions were less reliable, with errors of ~11% for ANN and linear regression and ~40% for polynomial regression, reflecting the inherent variability of this property in rPP blends. Predictions of processing inputs had errors ranging from 3% to 25%, depending on the model and response variable. No single modeling approach was consistently superior across all responses, highlighting the complexity of the relationship between material properties, process parameters, and quality metrics. Overall, the work demonstrates that closed-loop process control, powered by machine learning, can effectively predict key quality parameters in injection molding of recycled materials. The proposed approach can improve process stability and material utilization, facilitating increased adoption of sustainable materials.

Krantz, Joshua↗

DOE OSTI2023

Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification

As metabolomics grows into a high-throughput and high demand research field, current metrics for the identification of small molecules in gas chromatography–mass spectrometry (GC–MS) still require manual verification. Though steps have been taken to improve scoring metrics by combining spectral similarity (SS) and retention index (RI), the problem persists. A large body of literature has analyzed and refined SS scores, but few studies have explicitly studied improvements to RI scores. Here, in this study, we examined whether uninvestigated assumptions of the RI score are valid and propose ways to improve them. Query RIs were matched to library RI with a generous window of ±35 to avoid unintentional removal of valid compound identifications. Each match was manually verified as a true positive (TP), true negative, or unknown. Metabolites with at least 30 TP identifications were included in downstream analyses, resulting in a total of 87 metabolites from samples of varying complexity and type (e.g., amino acid mixtures, human urine, fungal species, and so on.). Our results showed that the RI score assumptions of normality, consistent variance across metabolites, and a mean error centered at 0 are often violated. We demonstrated through a cross-validation analysis that modifying these underlying assumptions according to empirical metabolite-specific distributions improved the TP and negative rankings. Further, we statistically determined the minimum number of samples required to estimate distributional parameters for scoring metrics. Overall, this work proposes a robust statistical pipeline to reduce the time bottleneck of metabolite identification by improving RI scores and thus minimize the effort to complete manual verification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Cluster characterization in atom probe tomography: Machine learning using multiple summary functions

In this work, we develop a machine learning-based method to characterize intracluster concentration (ρ c ), background concentration (ρ b ), clustering radius (r̄), and radius dispersity (δ r ) in simulated atom probe tomography data using multiple spatial statistics summary functions to train a Bayesian regularized neural network. Here, we build upon previous work that utilized Ripley’s K-function by incorporating additional features from nearest-neighbor spatial statistics summary functions to better characterize concentration-based metrics. The addition of nearest-neighbor based features allows for highly accurate estimates of ρ c and ρ b , both with 90% of the predictions within 4.0% of the real value; the root-mean-square errors are reduced by 81.5% and 92.8% from predictions using only K-function based features, respectively. Additionally, including these nearest-neighbor based features improves the ability to differentiate between r̄ and δ r .

36 MATERIALS SCIENCE↗

DOE OSTI2023

Cost-constrained adaptive simulations of transient spray combustion in a gas turbine combustor

Predictive high-fidelity simulations of turbulent spray combustion must capture the combined effects of complex chemistry, multiphase evaporating flow and spray-flame interactions to achieve physical accuracy. Finite-rate chemistry (FRC) combined with a realistic chemical mechanism is a combustion model well-suited for this purpose, but has a high computational cost due to the large number and stiffness of transported chemical species. In contrast, flamelet-based models achieve lower cost by transporting a small number of quantities of reduced stiffness, but assumptions regarding local flame topology, boundary conditions and inter-phase coupling limit their physical accuracy. Recently, the Pareto-efficient combustion (PEC) framework was developed to dynamically assign combustion models based on local cost and accuracy metrics in gas-phase reacting flows. In this work, we extend this PEC framework to spray combustion through the rigorous analysis of the multiphase coupling terms in the governing equations. The derivation shows that spray evaporation causes errors in the prediction of species mass fractions for flamelet-based models due to the sensitivity of the local thermo-chemical state to changes in composition caused by fuel vaporization across combustion regimes present in practical spray combustion devices. Sub-model assignment is formulated as a multiple-choice knapsack problem, where computational cost is directly controlled through the fraction of the domain assigned to the FRC sub-model. The extended PEC formulation is applied to the simulation of a realistic rich-quench-lean gas turbine combustor at steady-state conditions, as well as transient operation resulting in lean blow-out (LBO). Analysis of transient simulations during LBO demonstrates the extended PEC formulation’s capacity to dynamically adapt to changing conditions within the combustor. Transient combustor dynamics are shown to approach convergence with limited increases in computational cost, while retaining substantial computational cost reduction compared to monolithic FRC simulations. Through PEC simulations with increasing fractions of the domain assigned to FRC, monolithic flamelet simulations are shown to over-predict flame stability during LBO. Finally, the extended PEC formulation is thus shown to overcome deficiencies of monolithic models by controlling modeling error for multiphase combustion modeling.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

An Integrated Framework for Memory-Centric Analysis: From Trace Collection to Co-Design

The memory wall phenomenon—where advances in processor performance significantly outpace those in memory subsystems—poses a fundamental challenge for contemporary computing systems. In memory-bound applications, memory subsystem behavior dominates performance, yet existing analysis approaches present significant limitations: detailed microarchitectural simulators require days to weeks to simulate modest workloads; hardware performance counters provide only aggregate statistics that obscure temporal and spatial access patterns; and scaled simulation approaches face challenges in capturing certain behaviors that emerge at larger scales. These limitations reflect a processor-centric design philosophy increasingly misaligned with memory-bound workloads where detailed understanding of memory access patterns, cache hierarchy interactions, and contention is critical for effective optimization. This paper presents an integrated framework for memory-centric analysis that enables effective hardware-software co-design. We describe practical trace collection techniques, including hardware-assisted processor tracing with minimal overhead and portable software-based instrumentation with statistical sampling. We present multi-perspective analysis methods that examine memory behavior from temporal, sequential, spatial, and relational viewpoints, revealing distinct optimization opportunities invisible in aggregate metrics. We detail an architectural modeling framework that uses sampled traces with temporal interpolation and confidence-based filtering to evaluate cache and memory configurations. Evaluation on representative benchmarks demonstrates that this framework achieves practical accuracy (L2 cache errors of 2.64\%, confidence-filtered L3 errors of 9.92\%, bandwidth errors of 7.33\%) while providing substantial speedup (26.8×) over cycle-accurate simulation, enabling rapid design space exploration. We demonstrate how this integrated framework enables systematic identification of both hardware optimizations (memory controller tuning, bank partitioning, NUMA configuration) and software optimizations (data layout restructuring, prefetching strategies, memory-aware scheduling). Through this comprehensive treatment of the memory-centric analysis pipeline—from trace collection through architectural modeling to co-design application—we provide researchers and practitioners with practical techniques for addressing memory bottlenecks in contemporary computing systems.

Gajaria, Dhruv Mayur↗

DOE OSTI2023

An automated and portable method for selecting an optimal GPU frequency

Power consumption poses a significant challenge in current and emerging graphics processing unit (GPU) enabled high-performance computing systems. In modern GPUs, dynamic voltage frequency scaling (DVFS) appears to be a reliable control to regulate power consumption and performance. However, the DVFS design space is large - hence, brute-force approaches are infeasible to select the optimal frequency. Furthermore, no single frequency can be universally optimal for applications with varying computational intensities. Thus, the application's complexity and the availability of a wide range of frequency settings are a challenge in selecting the optimal frequency configuration for a given GPU workload. To that end, this paper proposes a systematic approach that consists of three steps. The feature characterization study identifies the fine-grain GPU utilization metrics that influence the power consumption and execution time of a given workload. To understand the performance, power, and energy consumption behaviors of a workload across GPU's DVFS design space, we derived analytical power and performance models using the identified fine-grain features. Here, it is shown that the same set of GPU utilization metrics can estimate both the power consumption and execution time while being agnostic of changes to frequency and input sizes. Applying a power control with the single objective of reducing power may cause performance degradation, leading to more energy consumption. A multi-objective approach is proposed to select the optimal GPU DVFS configuration for a workload that reduces power consumption with negligible degradation in performance. The evaluation was conducted using SPEC ACCEL benchmarks and three real applications - NAMD LAMMPS, and LSTM on NVIDIA GV100, GA100, and AMD MI210 GPUs. On average, real applications showed 29.6% energy savings with a performance loss of 5.2% on GA100 and 22.6% energy savings with a performance loss of 4.7% on GV100. Moreover, the proposed models are portable to real applications, GPU architectures, and vendors, and require metric collection at only the default frequency rather than all supported DVFS configurations. Additionally, we conducted a comparison between our models and the GPU assembly instructions (PTX)-based static models. The results revealed a significant reduction in the average error rates, with a decrease from 19.7% to 3.1% for power models and from 29.4% to 5.2% for performance models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Validation of Jezebel Reactivity Coefficients and Sensitivity Analysis

Nuclear data validation is often performed today using criticality measurements. The gold standard for criticality measurements is the International Criticality Safety Benchmark Experiment Project (ICSBEP). The validation specifically focuses on the effective multiplication factor ($k_{eff}$). $K_{eff}$ is a relatively easy parameter to infer and has reduced uncertainty due to being at or above critical. However, while $k_{eff}$ is the most documented parameter and its uncertainties and sensitivities have been evaluated in great detail, it cannot be used as a standalone metric to determine inaccuracies in nuclear data (e.g., cross section data, PFNS, nu), which is based on theory, physics, and differential measurements. The Experiments Underpinned by Computational Learning for Improvements in nuclear Data (EUCLID) project aims to identify compensating errors in specific isotope nuclear data by optimally designing experiments that are, or are not sensitive to a suite of measurement parameters beyond $k_{eff}$. By identifying parameters that are sensitive to each other, oppositely sensitive, or have substantial magnitude differences in sensitivity, experiments can be designed to constrain questionable nuclear data. One sensitivity that is of particular interest to this project includes the sensitivity of reactivity coefficients. Reactivity coefficients compare reactivity, which is related to $k_{eff}$ at two different states therefore being sensitive to small changes in the system. The most common type of reactivity coefficient measurements is comparison to void for a small sample within the assembly. It is key that the sample sizes are small enough to not affect the flux of the full system. Reactivity coefficients were evaluated for many early experiments to better understand transport corrected cross sections. In fact, ICSBEP includes reactivity coefficient results as “Supplemental Measurements” in appendices for a handful of older benchmarks. One of those benchmarks is Jezebel, the bare Pu critical assembly. This paper compares new simulations of reactivity coefficients for Jezebel, and explores the sensitivity of reactivity coefficients to small changes in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

SOC Microstructural Property Estimator

This pre-trained ML model is a tool that uses basic compositional parameters for porous solid oxide cell (SOC) electrodes - the phase fractions and mean particle/pore diameters – as inputs and uses them to estimate additional electrochemical performance parameters: active (i.e., connected) TPB density, all tortuosity factors, and phase pair specific interfacial areas. The electrode is assumed to be composed of two solid phases and a pore phase. The property calculations are performed using neural network regression models trained on a large bank of synthetic electrode microstructural data that NETL has generated using the program DREAM3D (that bank is also hosted on EDX: https://edx.netl.doe.gov/dataset/soc-synthetic-microstructure-bank). This means the generated parameters are based on training from actual measured properties from 3D microstructures, not estimated from geometric simplifications. This tool was developed and is intended to replace percolation theory calculations in models that use hypothetical electrode properties. An example use case would be running SOC performance simulations across a parametric sweep of electrode designs (e.g., varying phase fractions and particle sizes) and assessing how it impacts the electrochemical performance of the SOC. Within the parameter space of the training data (statistics of that parameter space is provided in the readme file), this model achieves sub-5% mean absolute percent errors, an order of magnitude less error than percolation theory across the same parameter space. However, be aware that this tool was developed with parametric simulations in mind, and users are encouraged to assess accuracy for their own specific use case rather than taking accuracy metrics at face value. More info, including a usage guide, is in the included readme file. This tool should be cited with the DOI number provided.

Electrode Microstructure↗

DOE OSTI2022

Reactivity Coefficient Measurements and Sensitivity Studies [Abstract]

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Quantum error mitigation by hidden inverses protocol in superconducting quantum devices

We present a method to improve the convergence of variational algorithms based on hidden inverses (HIs) to mitigate coherent errors. In the context of error mitigation, this means replacing the hardware implementation of certain Hermitian gates with their inverses. Doing so results in noise cancellation and a more resilient quantum circuit. This approach improves performance in a variety of two-qubit error models where the noise operator also inverts with the gate inversion. We apply the mitigation scheme on superconducting quantum processors running the variational quantum eigensolver (VQE) algorithm to find the H 2 ground-state energy. When implemented on superconducting hardware we find that the mitigation scheme effectively reduces the energy fluctuations in the parameter learning path in VQE, reducing the number of iterations for a converged value. We also provide a detailed numerical simulation of VQE performance under different noise models and explore how HIs and randomized compiling affect the underlying loss landscape of the learning problem. These simulations help explain our experimental hardware outcomes, helping to connect lower-level gate performance to application-specific behavior in contrast to metrics like fidelity which often do not provide an intuitive insight into observed high level performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Bootstrapping outperforms community‐weighted approaches for estimating the shapes of phenotypic distributions

Abstract Estimating phenotypic distributions of populations and communities is central to many questions in ecology and evolution. These distributions can be characterized by their moments (mean, variance, skewness and kurtosis) or diversity metrics (e.g. functional richness). Typically, such moments and metrics are calculated using community‐weighted approaches (e.g. abundance‐weighted mean). We propose an alternative bootstrapping approach that allows flexibility in trait sampling and explicit incorporation of intraspecific variation, and show that this approach significantly improves estimation while allowing us to quantify uncertainty. We assess the performance of different approaches for estimating the moments of trait distributions across various sampling scenarios, taxa and datasets by comparing estimates derived from simulated samples with the true values calculated from full datasets. Simulations differ in sampling intensity (individuals per species), sampling biases (abundance, size), trait data source (local vs. global) and estimation method (two types of community‐weighting, two types of bootstrapping). We introduce the traitstrap R package, which contains a modular and extensible set of bootstrapping and weighted‐averaging functions that use community composition and trait data to estimate the moments of community trait distributions with their uncertainty. Importantly, the first function in the workflow, trait_fill , allows the user to specify hierarchical structures (e.g. plot within site, experiment vs. control, species within genus) to assign trait values to each taxon in each community sample. Across all taxa, simulations and metrics, bootstrapping approaches were more accurate and less biased than community‐weighted approaches. With bootstrapping, a sample size of 9 or more measurements per species per trait generally included the true mean within the 95% CI. It reduced average percent errors by 26%–74% relative to community‐weighting. Random sampling across all species outperformed both size‐ and abundance‐biased sampling. Our results suggest randomly sampling ~9 individuals per sampling unit and species, covering all species in the community and analysing the data using nonparametric bootstrapping generally enable reliable inference on trait distributions, including the central moments, of communities. By providing better estimates of community trait distributions, bootstrapping approaches can improve our ability to link traits to both the processes that generate them and their effects on ecosystems.

Maitner, Brian S.↗