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At least 217 records · Page 12

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DOE OSTI2025

Convergence and Quantum Advantage of Trotterized MERA for Strongly-Correlated Systems

Strongly-correlated quantum many-body systems are difficult to study and simulate classically. We recently proposed a variational quantum eigensolver (VQE) based on the multiscale entanglement renormalization ansatz (MERA) with tensors constrained to certain Trotter circuits. Here, we determine the scaling of computation costs for various critical spin chains which substantiates a polynomial quantum advantage in comparison to classical MERA simulations based on exact energy gradients or variational Monte Carlo. Algorithmic phase diagrams suggest an even greater separation for higher-dimensional systems. Hence, the Trotterized MERA VQE is a promising route for the efficient investigation of strongly-correlated quantum many-body systems on quantum computers. Furthermore, we show how the convergence can be substantially improved by building up the MERA layer by layer in the initialization stage and by scanning through the phase diagram during optimization. For the Trotter circuits being composed of single-qubit and two-qubit rotations, it is experimentally advantageous to have small rotation angles. We find that the average angle amplitude can be reduced considerably with negligible effect on the energy accuracy. Benchmark simulations suggest that the structure of the Trotter circuits for the TMERA tensors is not decisive; in particular, brick-wall circuits and parallel random-pair circuits yield very similar energy accuracies.

Miao, Qiang [Duke Quantum Center, Duke University,↗

DOE OSTI2024

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

This is the conference paper accompanying an oral presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗

DOE OSTI2020

Ambient Synchrophasor Measurement Based System Inertia Estimation

This paper develops an algorithm to estimate the system inertia value based on ambient synchrophasor measurement. Informative features are extracted from ambient synchrophasor measurements for machine-learning-based inertia estimation. Besides ambient synchrophasor measurements of FNET/GridEye, other available data relevant to inertia (such as weather and system load data) are also used to improve the inertia estimation accuracy. Then a machine learning algorithm to estimate system inertia is developed. A test dataset including ambient synchrophasor data from FNET/GridEye measurements and the WECC system inertia data from NERC is used to evaluate the performance of the developed inertia estimation method. The average and maximum estimation errors of the developed inertia estimation method is lower than 5% and 10%, respectively. This accuracy is higher than reported accuracy values in existing literature.

CUI, YI↗

DOE OSTI2024

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Evaluating the location capabilities of a regional infrasonic network in Utah, US, using both ray tracing-derived and empirical-derived celerity-range and backazimuth models

SUMMARY More realistic models for infrasound signal propagation across a region can be used to improve the precision and accuracy of spatial and temporal source localization estimates. Motivated by incomplete infrasound event bulletins in the Western US, the location capabilities of a regional infrasonic network of stations located between 84–458 km from the Utah Test and Training Range, Utah, USA, is assessed using a series of near-surface explosive events with complementary ground truth (GT) information. Signal arrival times and backazimuth estimates are determined with an automatic F-statistic based signal detector and manually refined by an analyst. This study represents the first application of three distinct celerity-range and backazimuth models to an extensive suite of realistic signal detections for event location purposes. A singular celerity and backazimuth deviation model was previously constructed using ray tracing analysis based on an extensive archive of historical atmospheric specifications and is applied within this study to test location capabilities. Similarly, a set of multivariate, season and location specific models for celerity and backazimuth are compared to an empirical model that depends on the observations across the infrasound network and the GT events, which accounts for atmospheric propagation variations from source to receiver. Discrepancies between observed and predicted signal celerities result in locations with poor accuracy. Application of the empirical model improves both spatial localization precision and accuracy; all but one location estimates retain the true GT location within the 90 per cent confidence bounds. Average mislocation of the events is 15.49 km and average 90 per cent error ellipse areas are 4141 km2. The empirical model additionally reduces origin time residuals; origin time residuals from the other location models are in excess of 160 s while residuals produced with the empirical model are within 30 s of the true origin time. We demonstrate that event location accuracy is driven by a combination of signal propagation model and the azimuthal gap of detecting stations. A direct relationship between mislocation, error ellipse area and increased station azimuthal gaps indicate that for sparse networks, detection backazimuths may drive location biases over traveltime estimates.

58 GEOSCIENCES↗

DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗

DOE OSTI2025

A Near-Real-Time Model for Predicting Electricity Disruptions in Texas During Winter Storms

There has been an increase in extreme weather events, posing a threat to power grid systems, potentially influenced by factors such as population growth, changes in ecosystems, land cover, and land use in the service area, as well as the growth of certain vegetation types. This research seeks to develop a predictive model to mitigate potential damages caused by future winter storms. This research utilizes the Light Gradient Boosting Machine (LightGBM), incorporating the number of power outages experienced at the county level, geographic details, weather information, and lagged outage and lagged weather data. The developed models were broadly divided into two groups, with six models in each group - one group without optimization and another with optimization, totaling 12 trained models. For model optimization, Bayesian optimization was employed using Root Mean Squared Error (RMSE) as the objective function. In results, when comparing Group 2 (the optimized group) with Group 1 (the non-optimized group), it was found that optimization did not always lead to a reduction in RMSE and Mean Absolute Error (MAE). However, in terms of Mean Directional Accuracy (MDA), while all results in Group 1 were below the baseline accuracy of 0.33, all results in Group 2 exceeded 0.33, with some cases showing an increase of more than three times the baseline. The results indicated that, in the optimized model group, Population and Pressure were the most influential factors when using current weather data and geographical information. When using lagged data, lagged recorded outages and lagged Pressure emerged as the most significant factors. Among the 12 developed models, the L-1-2-O model showed the lowest RMSE and MAE, as well as the highest accuracy, with values of 390.62 households and 168.13 households, respectively. To normalize the RMSE and MAE values, each metric was divided by the average number of households among the counties in Texas. For the L-1-2-O model, the scaled RMSE was 0.88% and the scaled MAE was 0.38%. In terms of MDA, which indicates the accuracy of the prediction direction, the L-1-O model achieved the highest score of 0.41. Although this study focused on Texas, which suffered the greatest impact from the winter storms in 2021, with additional validation, the methodology used in this research could be applied to other regions.

Lee, Jangjae [Texas A & M Univ., College Station, ↗

DOE OSTI2020

Enhanced Pu emission with solution-loaded laser ablation modified sources (SLLAMS) for thermal ionization mass spectrometry

This study presents a new approach to filament modification by laser ablation for analysis of femtograms of plutonium (Pu) by thermal ionization mass spectrometry (TIMS). This method simplifies the often rigorous and labor-intensive sample loading necessary for low-level analyses by TIMS with solution-loaded laser ablation modified sources (SLLAMS). By applying a para-film coating to the surface of the filament and then ablating through the film to reveal metal beneath, a point source is created. A solution containing ppt-levels of Pu can then be applied over the ablated region, dried slowly into the crater, and then carburized. All analyses were made by multiple ion counting system of a Nu Instruments TIMS. Furthermore, we report errors of 10% 2σ for 240 Pu/ 239 Pu of CRM-137 samples totaling 5 – 7 femtograms (fg; 1E-15 g) with an average sample utilization efficiency of 1.3%. Results from SLLAMS demonstrate an improvement in precision, accuracy and ease of use over resin bead loads.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Impact of duration and missing data on the long-term photovoltaic degradation rate estimation

Accurate quantification of photovoltaic (PV) system degradation rate (R D ) is essential for lifetime yield predictions. Although R D is a critical parameter, its estimation lacks a standardized methodology that can be applied on outdoor field data. The purpose of this paper is to investigate the impact of time period duration and missing data on R D by analyzing the performance of different techniques applied to synthetic PV system data at different linear R D patterns and known noise conditions. The analysis includes the application of different techniques to a 10-year synthetic dataset of a crystalline Silicon PV system, with emulated degradation levels and imputed missing data. Here, the analysis demonstrated that the accuracy of ordinary least squares (OLS), year-on-year (YOY), autoregressive integrated moving average (ARIMA) and robust principal component analysis (RPCA) techniques is affected by the evaluation duration with all techniques converging to lower R D deviations over the 10-year evaluation, apart from RPCA at high degradation levels. Moreover, the estimated R D is strongly affected by the amount of missing data. Filtering out the corrupted data yielded more accurate R D results for all techniques. It is proven that the application of a change-point detection stage is necessary and guidelines for accurate R D estimation are provided.

14 SOLAR ENERGY↗

DOE OSTI2023

Seeing through noise in power laws

Despite widespread claims of power laws across the natural and social sciences, evidence in data is often equivocal. Modern data and statistical methods reject even classic power laws such as Pareto’s law of wealth and the Gutenberg–Richter law for earthquake magnitudes. We show that the maximum-likelihood estimators and Kolmogorov–Smirnov (K-S) statistics in widespread use are unexpectedly sensitive to ubiquitous errors in data such as measurement noise, quantization noise, heaping and censorship of small values. This sensitivity causes spurious rejection of power laws and biases parameter estimates even in arbitrarily large samples, which explains inconsistencies between theory and data. We show that logarithmic binning by powers of λ > 1 attenuates these errors in a manner analogous to noise averaging in normal statistics and that λ thereby tunes a trade-off between accuracy and precision in estimation. Binning also removes potentially misleading within-scale information while preserving information about the shape of a distribution over powers of λ, and we show that some amount of binning can improve sensitivity and specificity of K-S tests without any cost, while more extreme binning tunes a trade-off between sensitivity and specificity. We therefore advocate logarithmic binning as a simple essential step in power-law inference.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Transient Weighted Moving-Average Model of Photovoltaic Module Back-Surface Temperature

Accurate modeling of photovoltaic (PV) performance requires the precise calculation of module temperature. Currently, most temperature models rely on steady-state assumptions that do not account for the transient climatic conditions and thermal mass of the module. On the other hand, complex physics-based transient models are computationally expensive and difficult to parameterize. In order to address this, a new approach to transient thermal modeling was developed, in which the steady-state predictions from previous timesteps are weighted and averaged to accurately predict the module temperature at finer time scales. This model is informed by 3-D finite-element analyses, which are used to calculate the effect of wind speed and module unit mass on module temperature. The model, in application, serves as an added filter over existing steady-state models that smooths out erroneous values that are a result of intermittency in solar resource. Validation of this moving-average model has shown that it can improve the overall PV energy performance model accuracy by as much as 0.58% over steady-state models based on mean absolute error improvements and can significantly reduce the variability between the model predictions and measured temperature times series data.

14 SOLAR ENERGY↗

DOE OSTI2020

Conservative Estimation of Tail Probabilities from Limited Sample Data

Several sparse-sample uncertainty quantification (UQ) methods are compared for conservative but not overly conservative estimation of small tail probabilities involving responses that lay beyond specified thresholds in the tails of probability distributions. Sixteen very differently shaped distributions (or probability density functions, PDFs) and tail probability magnitudes ranging from 10 -5 to 10 -1 are considered in order for the study to be relevant to a wide range of risk analysis and quantification of margins and uncertainty (QMU) problems. The emphasis of the study is on limited data regimes ranging from N = 2 to 20 samples, reflective of most experimental and some expensive computational situations. Relatively simple sparse-sample UQ methods tested for this regime involve statistical tolerance interval "Equivalent Normal and related "Ensemble of Normals" and "Superdistribution (SD) approaches. (The independently derived SD is effectively equivalent to the Bayesian posterior predictive distribution given the assumptions of the derivation.) The performance of the methods was generally improved for N ≥ 5 samples with a generalized Jackknife resampling technique, which determines a tail probability estimate by averaging estimates from smaller sub-samples. Several quantitative metrics for method conservatism and accuracy of tail probability estimation are used to assess and rank the methods' performance over many random trials for each test PDF and probability magnitude. A variant of Bootstrap resampling was also tried, but did not significantly improve tail probability estimates in most cases. Detailed results are presented from over 100-million tests over the above factors that provide useful granular information on which methods or combination of methods perform best in various areas of the factor space.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Seeing through noise in power laws

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Constraining accuracy of the pairwise velocities in N -body simulations using scale-free models

We present a continuation of an analysis that aims to quantify resolution of N-body simulations by exploiting large (up to N = 4096 3 ) simulations of scale-free cosmologies run using abacus. Here, we focus on radial pairwise velocities of the matter field, both by direct estimation and through the cumulative two-point correlation function (using the pair conservation equation). We find that convergence at the 1 per cent level of the mean relative pairwise velocity can be demonstrated over a range of scales, evolving from a few times the grid spacing at early times to slightly below this scale at late times. We show the analysis of two different box sizes as well as from averaging results from the smaller boxes, and compare the power of the two aforementioned estimators in constraining accuracy at each scale. Down to scales of the order of the smoothing parameter, convergence is obtained at ∼5 per cent precision, and shows a behaviour indicating asymptotic stable clustering. In conclusion, we also infer for LCDM simulations conservative estimates on the evolution of the lower cut-off to resolution (at 1 and 5 per cent precision) as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Comparison of heart rate obtained from shorter duration Holter recordings to 24-hour mean heart rate in dogs with atrial fibrillation

The objective of this study was to evaluate the accuracy of short duration electrocardiographic (ECG) recordings extracted from ambulatory continuous ECG (Holter) to assess 24-hour mean heart rate in dogs with atrial fibrillation. In this retrospective study, Holter recordings obtained from 20 dogs with atrial fibrillation were selected for analysis. Ten out of 20 dogs were receiving drugs to control heart rate at the time of Holter evaluation. From the Holter recordings, heart rate averages were calculated for various sample durations (fiveminutes, 30 minutes, one-hour, two-hours, and three-hours) for each dog. Percentage of these shorter duration ECG obtained HR averages that fell within ±10%, ±15% and ± 20% of 24-hour mean heart rate was determined for each sample duration and for each dog. Seventy five percent of heart rate averages obtained from three-hour ECG recordings fell within ±10% of 24-hour mean HR. All the heart rate averages obtained from two-hour ECG recordings fell within ±20% of 24-hour mean heart rate. Based on the results of this study it can be concluded that the duration of the ECG recording affects the prediction accuracy for 24-hour Holter mean HR. Only two and three hours of Holter recordings provided all heart rate averages within ±20% of 24-hour mean heart rate. No significant differences were noted in the prediction accuracy of shorter duration ECG recordings based on rate control therapy status. Further prospective studies are needed to assess the accuracy of HR obtained at home using various ECG recording devices to predict 24-hour mean heart rate in dogs with atrial fibrillation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Heat pump water heater enhanced with phase change materials thermal energy storage: Modeling study

A promising solution to improve the first hour rating (FHR) of a heat pump water heater (HPWH) involves employing a secondary tank which contains phase change material (PCM) capsules. To better understand the influence of PCM thermal storage on the HPWH operational performance, a dynamic model was developed to simulate and analyze the behavior of a newly developed HPWH technology that incorporates PCM storage into a standard HPWH to optimize key parameters such as the uniform energy factor and FHR. Mathematical models of several key components of the proposed HPWH-PCM integrated thermal energy storage (TES) system, e.g., water heater tank, PCM TES tank, evaporator, compressor, and expansion valve, have been elaborated. Also, a model-based control co-simulation platform was developed to integrate a embed PCM storage HPWH dynamic model with a control model for better supporting control design, analysis, verification, and validation. The model accuracy has been validated through comparing simulation results with lab test results, with a mean average percentage error of <5.5% for most of the selected performance variables. In addition, using the developed co-simulation platform, the demand response control strategy was studied to evaluate the load flexibility of the combined HPWH-PCM storage system by shifting system power usage to outside of the 3.5 h peak load period.

25 ENERGY STORAGE↗

DOE OSTI2025

An airfoil-based synthetic actuator disk model for wind turbine aerodynamic and structural analysis

Here, this study introduces an airfoil-based refinement technique to enhance the Actuator Disk Model (ADM) for improved wind turbine aerodynamic load prediction and structural simulation in conjunction with Large Eddy Simulations of the wind flow. While ADM offers higher computational efficiency than the more detailed but resource-intensive Actuator Line Model (ALM), it traditionally lacks the resolution needed to capture the localized blade forces accurately. To address this limitation, we introduce a refinement technique that uses airfoil-specific data and employs interpolation-based grid point refinement, achieving ALM-comparable accuracy while preserving ADM's efficiency. Unlike conventional ADM that provides only rotor-disk averaged forces, our synthetic method tracks transient aerodynamic load variations over multiple blade revolutions, allowing us to calculate the distributions of maximum and minimum loads during typical cycles. Applied to the NREL 5 MW reference turbine, our enhanced ADM accurately predicts key aerodynamic parameters (angle of attack, axial velocity, lift, drag, axial and tangential forces along the blades) as well as structural responses (blade tip deflection, maximum stress, and stress concentration). Our results show that the tip deflection ranges from 2.33m (3.69 % of blade length) to 4.28m (6.79 %), with maximum stress concentration occurring near the blade root. This research demonstrates that a refined synthetic ADM approach can serve as a computationally efficient alternative for both aerodynamic analysis and structural simulation of wind turbine blades subjected to realistic wind fields.

17 WIND ENERGY↗

DOE OSTI2025

Complexity Reduction Methods for Large-Scale Spatially Explicit Biofuels Network Design

The size and complexity of energy system optimization models have increased significantly in recent years, driven by the availability of high-resolution spatial data. We present complexity reduction and solution methods that enable us to efficiently represent high-resolution spatial data in the network design of large-scale energy systems. We aim to reduce the size and enhance the computational efficiency of network design models without sacrificing solution accuracy. Specifically, we first present how to aggregate highly granular data into larger resolutions without averaging out their specific properties through a composite-curve-based approach and then develop a method to linearly represent these curves. Second, we utilize a general clustering method to determine groups of geographically proximate biomass fields and establish a single transportation arc for all of them, reducing the number of transportation-related variables while maintaining an accurate representation of the system. Finally, we introduce a two-step algorithm that decomposes large-scale network design problems into two smaller, more manageable subproblems. We demonstrate the application of our methods using a case study of switchgrass-to-biofuels network design in the eight states of the U.S. Midwest, using realistic and highly explicit spatial data.

09 BIOMASS FUELS↗