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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Online Event Detection in Synchrophasor Data with Graph Signal Processing

Online detection of anomalies is crucial to enhancing the reliability and resiliency of power systems. We propose a novel data-driven online event detection algorithm with synchrophasor data using graph signal processing. In addition to being extremely scalable, our proposed algorithm can accurately capture and leverage the spatio-temporal correlations of the streaming PMU data. This paper also develops a general technique to decouple spatial and temporal correlations in multiple time series. Finally, we develop a unique framework to construct a weighted adjacency matrix and graph Laplacian for product graph. Case studies with real-world, large-scale synchrophasor data demonstrate the scalability and accuracy of our proposed event detection algorithm. Compared to the state-of-the-art benchmark, the proposed method not only achieves higher detection accuracy but also yields higher computational efficiency.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Benchmarking a Pronghorn Model of the Natural Convection Shutdown Heat Removal Test Facility Against STAR-CCM+ (Poster)

Summary Verification of Pronghorn’s Net Radiation Transfer via Code-to-Code comparison with STAR-CCM+. Comparison based on Natural Convection Shutdown Heat-Removal Test Facility (NSTF). Near-perfect agreement if conjugate heat transfer inside the riser channels is replaced by fixed temperature. Difference of up to 5K if conjugate heat transfer is modeled (correlation vs. full CFD).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

In this work, benchmark binding energies for dispersion-bound complexes in the L7 dataset, the DNA–ellipticine intercalation complex, and the buckycatcher–C60 complex with 120 heavy atoms using a focal-point method based on the canonical form of second-order Møller−Plesset theory (MP2) and the domain based local pair natural orbital scheme for the coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set (CBS) limit are reported. This work allows for increased confidence given the agreement with respect to values recently obtained using the local natural orbital CCSD(T) for L7 and the canonical CCSD(T)/CBS result for the coronene dimer (C2C2PD). Therefore, these results can be considered pushing the CCSD(T)/CBS binding benchmark to the hundred-atom scale. The disagreements between the two state-of-the-art methods, CCSD(T) and fixed-node diffusion Monte Carlo, are substantial with at least 2.0 (∼10%), 1.9 (∼5%), and 10.3 kcal/mol (∼25%) differences for C2C2PD in L7, DNA–ellipticine, and buckycatcher–C60, respectively. Such sizable discrepancy above “chemical accuracy” for large noncovalent complexes indicates how challenging it is to obtain benchmark binding interactions for systems beyond small molecules, although the three up-to-date density functionals, PBE0+D4, ωB97M-V, and B97M-V, agree better with CCSD(T) for these large systems. In addition to reporting these values, different basis sets and various CBS extrapolation parameters for Hartree–Fock and MP2 correlation energies were tested for the first time in large noncovalent complexes with the goal of providing some indications toward optimal cost effective routes to approach the CBS limit without substantial loss in quality.

Ballesteros, Francisco (ORCID:0000000325732307)↗
DOE OSTI2021

A Comparative Study of Model Predictive Control and Optimal Causal Control for Heaving Point Absorbers

Efforts by various researchers in recent years to design simple causal control laws that can be applied to WEC devices suggest that these controllers can yield similar levels of energy output as those of more complex non-causal controllers. However, most studies were established without adequately considering device and power conversion system constraints which are relevant design drivers from a cost and economic point of view. It is therefore imperative to understand the benefits of MPC compared to causal control from a performance and constraint handling perspective. In this paper, we compare linear MPC to a casual controller that incorporates constraint handling to benchmark its performance on a one DoF heaving point absorber in a range of wave conditions. Our analysis demonstrates that MPC provides significant performance advantages compared to an optimized causal controller, particularly if significant constraints on device motion and/or forces are imposed. We further demonstrate that distinct control performance regions can be established that correlate well with classical point absorber and volumetric limits of the wave energy conversion device.

42 ENGINEERING↗
DOE OSTI2023

Mean field model parameterization to recover coverage-dependent kinetics

Lateral interactions between adsorbates introduce coverage dependence into adsorption energies and activation barriers of surface reactions. Lattice-based kinetic Monte Carlo (kMC) simulations can capture these interactions quantitatively but are laborious to parameterize and solve. Mean field models are more tractable, but protocols to construct and parameterize them are unclear. Here we explore the ability of a coverage-aware mean-field model to map to a lattice-kMC model of a generic two-step reaction network, including quasi-equilibrated adsorption and rate-limiting dissociation steps. We derive expressions for mean-field and coverage-dependent adsorption energies and dissociation barriers and parameterize against lattice-kMC predictions. We show that the parameterized mean-field rates correlate with ground truth lattice-kMC results across a wide range of reaction conditions and identify regions where the mean field fails. The mean field model similarly captures kMC-derived rate-order, Arrhenius and Sabatier plots at a greatly reduced computational cost. Further, the results provide guidance for parameterizing mean-field models, benchmarked against explicit lattice-based approaches for incorporating the influence of coverage effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unconventional Error Cancellation Explains the Success of Hartree–Fock Density Functional Theory for Barrier Heights

Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally efficient semilocal approximations for the exchange-correlation energy. The accuracy of a semilocal density functional approximation is strongly boosted for reaction barrier heights by evaluating that approximation non-self-consistently on Hartree–Fock electron densities, which has been known for ~30 years. Here, the conventional explanation is that the Hartree–Fock theory yields the more accurate density. This work presents a benchmark Kohn–Sham inversion of accurate coupled-cluster densities for the reaction H 2 + F → HHF → H + HF and finds a strong, understandable cancellation between positive (excessively overcorrected) density-driven and large negative functional-driven errors (expected from stretched radical bonds in the transition state) within this Hartree–Fock density functional theory. This confirms earlier conclusions (Kaplan, A. D., et al. J. Chem. Theory Comput. 2023, 19, 532–543) based on 76 barrier heights and three less reliable, but less expensive, fully nonlocal density functional proxies for the exact density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum computing Floquet energy spectra

Quantum systems can be dynamically controlled using time-periodic external fields, leading to the concept of Floquet engineering, with promising technological applications. Computing Floquet energy spectra is harder than only computing ground state properties or single time-dependent trajectories, and scales exponentially with the Hilbert space dimension. Especially for strongly correlated systems in the low frequency limit, classical approaches based on truncation break down. Here, we present two quantum algorithms to determine effective Floquet modes and energy spectra. We combine the defining properties of Floquet modes in time and frequency domains with the expressiveness of parametrized quantum circuits to overcome the limitations of classical approaches. We benchmark our algorithms and provide an analysis of the key properties relevant for near-term quantum hardware.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Bayes Error Rate Estimation Using Classifier Ensembles

The Bayes error rate gives a statistical lower bound on the error achievable for a given classification problem and the associated choice of features. By reliably estimating th is rate, one can assess the usefulness of the feature set that is being used for classification. Moreover, by comparing the accuracy achieved by a given classifier with the Bayes rate, one can quantify how effective that classifier is. Classical approaches for estimating or finding bounds for the Bayes error, in general, yield rather weak results for small sample sizes; unless the problem has some simple characteristics, such as Gaussian class-conditional likelihoods. This article shows how the outputs of a classifier ensemble can be used to provide reliable and easily obtainable estimates of the Bayes error with negligible extra computation. Three methods of varying sophistication are described. First, we present a framework that estimates the Bayes error when multiple classifiers, each providing an estimate of the a posteriori class probabilities, a recombined through averaging. Second, we bolster this approach by adding an information theoretic measure of output correlation to the estimate. Finally, we discuss a more general method that just looks at the class labels indicated by ensem ble members and provides error estimates based on the disagreements among classifiers. The methods are illustrated for artificial data, a difficult four-class problem involving underwater acoustic data, and two problems from the Problem benchmarks. For data sets with known Bayes error, the combiner-based methods introduced in this article outperform existing methods. The estimates obtained by the proposed methods also seem quite reliable for the real-life data sets for which the true Bayes rates are unknown.

Tumer, Kagan↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: Galaxy mock catalogs for BAO analysis

The calibration and validation of scientific analysis in simulations is a fundamental tool to ensure unbiased and robust results in observational cosmology. In particular, mock galaxy catalogs are a crucial resource to achieve these goals in the measurement of baryon acoustic oscillation (BAO) in the clustering of galaxies. Here we present a set of 1952 galaxy mock catalogs designed to mimic the Dark Energy Survey Year 3 BAO sample over its full photometric redshift range 0.6 < zphoto < 1.1. The mocks are based upon 488 ICE-COLA fast N-body simulations of full-sky light cones and were created by populating halos with galaxies, using a hybrid halo occupation distribution – halo abundance matching model. This model has ten free parameters, which were determined, for the first time, using an automatic likelihood minimization procedure. We also introduced a novel technique to assign photometric redshift for simulated galaxies, following a two-dimensional probability distribution with VIMOS Public Extragalactic Redshift Survey data. The calibration was designed to match the observed abundance of galaxies as a function of photometric redshift, the distribution of photometric redshift errors, and the clustering amplitude on scales smaller than those used for BAO measurements. An exhaustive analysis was done to ensure that the mocks reproduce the input properties. Finally, mocks were tested by comparing the angular correlation function w(θ), angular power spectrum Cℓ, and projected clustering ξp(r⊥) to theoretical predictions and data. The impact of volume replication in the estimate of the covariance is also investigated. The success in accurately reproducing the photometric redshift uncertainties and the galaxy clustering as a function of redshift render this mock creation pipeline as a benchmark for future analyses of photometric galaxy surveys.Key words: catalogs / large-scale structure of Universe / galaxies: distances and redshifts / Galaxy: halo / methods: numerical

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Influence of Pt-Metal Alloy Catalysts with Various Ionomers on Oxygen Reduction Reaction in Fuel Cell Application

Pt-M/C (M = Co, Ni, Mn, etc.) alloy catalysts exhibit superior oxygen reduction reaction (ORR) activity compared to pure Pt/C, leading to a high energy efficiency in hydrogen fuel cells. However, many Pt-M/C alloy catalysts were synthesized and evaluated at the lab scale in model test-bed systems like rotating disc electrodes, which don't always correlate to performance within a fuel cell system; there is a clear need to evaluate catalysts in electrodes that can be prepared at industrially relevant scales to evaluate how factors like ink formulation can greatly affect device-level of fuel cell performance. Herein, three commercial Pt-M/C alloy catalysts (two Pt-Co/C and one Pt-Ni/C) were comprehensively characterized by various techniques. The results show that the average particle sizes of the three catalysts are close to 5 nm; the atomic ratio of Pt/M is around 4; and the M was successfully embedded into Pt lattice, resulting in the positive shift of Pt 4f in XPS spectra and XRD patterns. These catalytic materials were incorporated into 9 different cathode catalyst layers (CCLs) with three kinds of ionomers (Nafion D2020, high oxygen permeability ionomer (HOPI), and Aquivion D79-25BS), and their performance in proton exchange membrane fuel cells (PEMFCs) were investigated. The results demonstrate that the Pt-Co/C catalysts possess a higher mass activity (MA) than Pt-Ni/C; the cathodes with Nafion ionomer provide the highest MA while electrodes with Aquivion ionomer showed the lowest activity, attributed to poor H+ conductivity resulting from suboptimal ionomer incorporation. Finally, these alloys were shown to exceed DOE targets for MA and H2/Air performance reported in the recent publications at beginning of life and after 90k cycle catalyst AST protocol. This study provides valuable performance benchmarks for these materials guiding future Pt-M/C catalyst design and material integration for heavy duty PEMFC applications.

08 HYDROGEN↗
DOE OSTI2022

Kinetic modeling of neutral transport for a continuum gyrokinetic code

In this work we present the first-of-its-kind coupling of a continuum full- f gyrokinetic turbulence model with a 6D continuum model for kinetic neutrals, carried out using the Gkeyll code. Our objective is to improve the first-principle understanding of the role of neutrals in plasma fueling, detachment, and their interaction with edge plasma profiles and turbulence statistics. Our model includes only atomic hydrogen and incorporates electron-impact ionization, charge exchange, and wall recycling. These features have been successfully verified with analytical predictions and benchmarked with the DEGAS2 Monte Carlo neutral code. We carry out simulations for a scrape-off layer (SOL) with simplified geometry and National Spherical Torus Experiment parameters. We compare these results to a baseline simulation without neutrals and find that neutral interactions reduce the normalized density fluctuation levels and associated skewness and kurtosis, while increasing auto-correlation times. A flatter density profile is also observed, similar to the SOL density shoulder formation in experimental scenarios with high fueling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Unleashing the Power of Knowledge Extraction from Scientific Literature in Catalysis

Valuable knowledge of catalysis is often hidden in a large amount of scientific literature. There is an urgent need to extract useful knowledge to facilitate scientific discovery. Here this work takes the first step toward the goal in the field of catalysis. Specifically, we construct the first information extraction benchmark data set that covers the field of catalysis and also develop a general extraction framework that can accurately extract catalysis-related entities from scientific literature with 90% extraction accuracy. We further demonstrate the feasibility of leveraging the extracted knowledge to help users better access relevant information in catalysis through an entity-aware search engine and a correlation analysis system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure “overcorrects” supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets. The question has not been considered systematically in the context of density functional theory, however, where basis-set convergence is generally less problematic. We present a systematic assessment of the CP procedure for a representative set of functionals and basis sets, considering both benchmark data sets of small dimers and larger supramolecular complexes. The latter include layered composite polymers with ~150 atoms and ligand–protein models with ~300 atoms. Provided that CP correction is used, we find that intermolecular interaction energies of nearly complete-basis quality can be obtained using only double-ζ basis sets. Furthermore, this is less expensive as compared to triple-ζ basis sets without CP correction. CP-corrected interaction energies are less sensitive to the presence of diffuse basis functions as compared to uncorrected energies, which is important because diffuse functions are expensive and often numerically problematic for large systems. Our results upend the conventional wisdom that CP “overcorrects” for basis-set incompleteness. In small basis sets, CP correction is mandatory in order to demonstrate that the results do not rest on error cancellation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Error analysis of low-fidelity models for wake steering based on field measurements

The observations collected by two scanning lidars deployed on the roof of a 2.8-MW turbine undergoing a series of imposed yaw offsets are analyzed. The wake lateral displacement detected by the rear-facing lidar correlates well with the yaw offset sensed by the forward-facing lidar. We find that the high-frequency part of the yaw offset signal is connected to wake meandering, whereas the low frequency component is a good predictor for wake displacement due to yaw misalignment. Conditionally averaged wake velocity data for different yaw offsets are used as benchmarks for the validation of a linearized Reynolds-averaged Navier-Stokes and an empirical wake model. A mean error as low as 2% and a good prediction of the wake trajectory are achieved, provided that the wake recovery rate matches the observations.

17 WIND ENERGY↗
NASA NTRS2015

Construction of Polarimetric Radar-Based Reference Rain Maps for the Iowa Flood Studies Campaign

The Global Precipitation Measurement (GPM) Mission Iowa Flood Studies (IFloodS) campaign was conducted in central and northeastern Iowa during the months of April-June, 2013. Specific science objectives for IFloodS included quantification of uncertainties in satellite and ground-based estimates of precipitation, 4-D characterization of precipitation physical processes and associated parameters (e.g., size distributions, water contents, types, structure etc.), assessment of the impact of precipitation estimation uncertainty and physical processes on hydrologic predictive skill, and refinement of field observations and data analysis approaches as they pertain to future GPM integrated hydrologic validation and related field studies. In addition to field campaign archival of raw and processed satellite data (including precipitation products), key ground-based platforms such as the NASA NPOL S-band and D3R Ka/Ku-band dual-polarimetric radars, University of Iowa X-band dual-polarimetric radars, a large network of paired rain gauge platforms, and a large network of 2D Video and Parsivel disdrometers were deployed. In something of a canonical approach, the radar (NPOL in particular), gauge and disdrometer observational assets were deployed to create a consistent high-quality distributed (time and space sampling) radar-based ground "reference" rainfall dataset, with known uncertainties, that could be used for assessing the satellite-based precipitation products at a range of space/time scales. Subsequently, the impact of uncertainties in the satellite products could be evaluated relative to the ground-benchmark in coupled weather, land-surface and distributed hydrologic modeling frameworks as related to flood prediction. Relative to establishing the ground-based "benchmark", numerous avenues were pursued in the making and verification of IFloodS "reference" dual-polarimetric radar-based rain maps, and this study documents the process and results as they pertain specifically to efforts using the NPOL radar dataset. The initial portions of the "process" involved dual-polarimetric quality control procedures which employed standard phase and correlation-based approaches to removal of clutter and non-meteorological echo. Calculation of a scale-adaptive KDP was accomplished using the method of Wang and Chandrasekar (2009; J. Atmos. Oceanic Tech.). A dual-polarimetric blockage algorithm based on Lang et al. (2009; J. Atmos. Oceanic Tech.) was then implemented to correct radar reflectivity and differential reflectivity at low elevation angles. Next, hydrometeor identification algorithms were run to identify liquid and ice hydrometeors. After the quality control and data preparation steps were completed several different dual-polarimetric rain estimation algorithms were employed to estimate rainfall rates using rainfall scans collected approximately every two to three minutes throughout the campaign. These algorithms included a polarimetrically-tuned Z-R algorithm that adjusts for drop oscillations (via Bringi et al., 2004, J. Atmos. Oceanic Tech.), and several different hybrid polarimetric variable approaches, including one that made use of parameters tuned to IFloodS 2D Video Disdrometer measurements. Finally, a hybrid scan algorithm was designed to merge the rain rate estimates from multiple low level elevation angle scans (where blockages could not be appropriately corrected) in order to create individual low-level rain maps. Individual rain maps at each time step were subsequently accumulated over multiple time scales for comparison to gauge network data. The comparison results and overall error character depended strongly on rain event type, polarimetric estimator applied, and range from the radar. We will present the outcome of these comparisons and their impact on constructing composited "reference" rainfall maps at select time and space scales.

Radar↗
DOE OSTI2022

Quantitative assessment of fitting errors associated with streak camera noise in Thomson scattering data analysis

Thomson scattering measurements in high energy density experiments are often recorded using optical streak cameras. In the low-signal regime, noise introduced by the streak camera can become an important and sometimes the dominant source of measurement uncertainty. In this paper, we present a formal method of accounting for the presence of streak camera noise in our measurements. We present a phenomenological description of the noise generation mechanisms and present a statistical model that may be used to construct the covariance matrix associated with a given measurement. This model is benchmarked against simulations of streak camera images. We demonstrate how this covariance may then be used to weight fitting of the data and provide quantitative assessments of the uncertainty in the fitting parameters determined by the best fit to the data and build confidence in the ability to make statistically significant measurements in the low-signal regime, where spatial correlations in the noise become apparent. These methods will have general applicability to other measurements made using optical streak cameras.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Building the case for forward muon detection at a muon collider

We survey the opportunities offered by the detection of the forward muons that accompany the creation of neutral effective vector bosons at a muon collider, in different kinematic regimes. Vectors with relatively low energy produce the Higgs boson and the extended muon angular coverage enables studies of the Higgs properties, such as the measurement of the inclusive production cross section and the branching ratio to invisible final states. New heavy particles could be produced by vectors of higher energy, through Higgs portal interactions. If the new particles are invisible, the detection of the forward muons is essential in order to search for this scenario. The angular correlations of the forward muons are sensitive to the quantum interference between the vector-boson helicity amplitudes and can be exploited for the characterization of vector-boson scattering and fusion processes. This is illustrated by analyzing the C P properties of the Higgs coupling to the Z boson. Our findings provide a physics case and a set of benchmarks for the design of a dedicated forward muon detector. Published by the American Physical Society 2025

Ruhdorfer, Maximilian (ORCID:0000000288973223)↗
DOE OSTI2025

High-Burnup BWR LOCA Burst Analysis Using High-Fidelity Multiphysics Simulations

The US nuclear industry is looking to improve on the operating economics of the current fleet of light-water reactors (LWRs). One way of achieving this is by operating fuel to higher burnup. In pressurized water reactors (PWRs), relaxing the current burnup limit will allow for cycle length extensions and power uprates; in boiling water reactors (BWRs) it may allow for improved fuel utilization and reduced feed assemblies, as well as more efficient power uprates and increased capacity factors that will support the Administration’s Executive Order to facilitate 5 GW of power uprates at existing nuclear facilities. However, one of the key limitations to operating fuel to higher burnup is the risk of fuel fragmentation, relocation, and dispersal (FFRD). Recognizing the high interest in extending burnup limits, the US Nuclear Regulatory Commission (NRC) has issued Draft Regulatory Guide DG-1434, which defines an approach that would be acceptable to the NRC for addressing FFRD risk. The approach defined will require better understanding of the phenomena leading to FFRD as well as best-estimate simulation methods to understand FFRD risk in high-burnup cores. The Nuclear Energy Advanced Modeling and Simulation program is supporting the FFRD industry challenge problem through development of state-of-the-art, high-fidelity modeling and simulation LWR analysis capabilities; namely, the BISON fuel performance code and the VERA core simulator software. These tools, along with the US NRC TRACE system analysis code, have been utilized for analysis of FFRD risk in both PWR and BWR cores in recent years. The work documented in this report addresses the lack of high-fidelity research for BWRs and builds on a previous activity where the framework has been applied to Cycles 16 through 18 of Limerick Unit 1, a BWR/4, with introduction of 8 high-burnup lead use assemblies (HBLUAs) that were representative of the 8 HBLUAs loaded into Limerick Unit 2 in 2021. VERA was used in this previous activity to model rod-by-rod depletion in these cycles, and its solution was used to initialize a TRACE simulation of a large-break loss-of-coolant accident (LBLOCA) at the end of Cycle 18. In the work documented in this report, the TRACE model was improved by refining the core mesh and utilizing a new feature that allows for capturing the full 3D VERA power distribution in the model. This allows for a more detailed solution for setting BISON boundary conditions. Furthermore, the solutions from VERA and TRACE were used to set up and perform BISON simulations of about 1,000 rods sampled from the core, including all burnup levels. Utilizing two cladding burst models, it was shown that no fuel rods were predicted to burst during the postulated LBLOCA transient. Additionally, a sensitivity study was performed by artificially increasing linear heat rate during the postulated LBLOCA to identify parameters that correlate with rod burst susceptibility. Burnup, fission gas release, and hoop strain were all found to be positively correlated with rod burst susceptibility. Small-break loss-of-coolant accident (SBLOCA) analyses were also performed; these analyses predicted cladding temperature increases that were bounded by the LBLOCA cladding temperatures for all small break sizes studied for this plant. However, future refinements to the plant response assumptions during the SBLOCA could impact the predicted cladding response. Finally, a benchmark study was performed between CTF and TRACE for LOCA conditions to better qualify CTF for BWR LOCA modeling.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗