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DOE OSTI2024

Learning with Adaptive Conservativeness for Distributionally Robust Optimization: Incentive Design for Voltage Regulation: Preprint

Information asymmetry between the Distribution System Operator (DSO) and Distributed Energy Resource Aggregators (DERAs) obstructs designing effective incentives for voltage regulation. To capture this effect, we employ a Stackelberg game-theoretic framework, where the DSO seeks to overcome the information asymmetry and refine its incentive strategies by learning from DERA behavior over multiple iterations. We introduce a model-based online learning algorithm for the DSO, aimed at inferring the relationship between incentives and DERA responses. Given the uncertain nature of these responses, we also propose a distributionally robust incentive design model to control the probability of voltage regulation failure and then reformulate it into a convex problem. This model allows the DSO to periodically revise distribution assumptions on uncertain parameters in the decision model of the DERA. Finally, we present a gradient-based method that permits the DSO to adaptively modify its conservativeness level, measured by the size of a Wasserstein metric-based ambiguity set, according to historical voltage regulation performance. The effectiveness of our proposed method is demonstrated through numerical experiments.

distribution system operator↗

NASA NTRS1995

Coseismic fault slip associated with the 1992 M(sub w) 6.1 Joshua Tree, California, earthquake: Implications for the Joshua Tree-Landers earthquake sequence

Coseismic surface deformation associated with the M(sub w) 6.1, April 23, 1992, Joshua Tree earthquake is well represented by estimates of geodetic monument displacements at 20 locations independently derived from Global Positioning System and trilateration measurements. The rms signal to noise ratio for these inferred displacements is 1.8 with near-fault displacement estimates exceeding 40 mm. In order to determine the long-wavelength distribution of slip over the plane of rupture, a Tikhonov regularization operator is applied to these estimates which minimizes stress variability subject to purely right-lateral slip and zero surface slip constraints. The resulting slip distribution yields a geodetic moment estimate of 1.7 x 10(exp 18) N m with corresponding maximum slip around 0.8 m and compares well with independent and complementary information including seismic moment and source time function estimates and main shock and aftershock locations. From empirical Green's functions analyses, a rupture duration of 5 s is obtained which implies a rupture radius of 6-8 km. Most of the inferred slip lies to the north of the hypocenter, consistent with northward rupture propagation. Stress drop estimates are in the range of 2-4 MPa. In addition, predicted Coulomb stress increases correlate remarkably well with the distribution of aftershock hypocenters; most of the aftershocks occur in areas for which the mainshock rupture produced stress increases larger than about 0.1 MPa. In contrast, predicted stress changes are near zero at the hypocenter of the M(sub w) 7.3, June 28, 1992, Landers earthquake which nucleated about 20 km beyond the northernmost edge of the Joshua Tree rupture. Based on aftershock migrations and the predicted static stress field, we speculate that redistribution of Joshua Tree-induced stress perturbations played a role in the spatio-temporal development of the earth sequence culminating in the Landers event.

Bennett, Richard A.↗

DOE OSTI2020

Radiation Source Localization Using Surrogate Models Constructed from 3-D Monte Carlo Transport Physics Simulations

Recent research has focused on the development of surrogate models for radiation source localization in a simulated urban domain. We employ the Monte Carlo N-Particle (MCNP) code to provide high- delity simulations of radiation transport within an urban domain. The model is constructed to employ a source location (x, y, z) as input and return the estimated count rate for a set of speci ed detector locations. Because MCNP simulations are computationally expensive, we develop e cient and accurate surrogate models of the detector responses. We construct surrogate models using Gaussian processes (GP) and neural networks (NN) that we train and verify using the MCNP simulations. The trained surrogate models provide an e cient framework for Bayesian inference and experimental design. We employ Delayed Rejection Adaptive Metropolis (DRAM), a Markov Chain Monte Carlo (MCMC) algorithm, to infer the location and intensity of an unknown source. The DRAM results yield a posterior probability distribution for the source's location conditioned on the observed detector count rates. The posterior distribution exhibits regions of high and low probability within the simulated environment identifying potential source locations. In this manner, we can quantify the source location to within at least one of these regions of high probability in the considered cases. Employing these methods, we are able to reduce the space of potential source locations by at least 60%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Imprecise global sensitivity analysis using bayesian multimodel inference and importance sampling

Global Sensitivity Analysis (GSA) aims to understand the relative importance of uncertain input variables to model response. Conventional GSA involves calculating sensitivity (Sobol’) indices for a model with known model parameter distributions. However, model parameters are affected by aleatory and epistemic uncertainty, with the latter often caused by lack of data. In this paper, we propose a new framework to quantify uncertainty in probability model-form and model parameters resulting from small datasets and integrate these uncertainties into Sobol’ index estimates. First, the process establishes, through Bayesian multimodel inference, a set of candidate probability models and their associated probabilities. Imprecise Sobol’ indices are calculated from these probability models using an importance sampling reweighting approach. This results in probabilistic Sobol’ indices, whose distribution characterizes uncertainty in the sensitivity resulting from small dataset size. The imprecise Sobol’ indices thus provide a measure of confidence in the sensitivity estimate and, moreover, can be used to inform data collection efforts targeted to minimize the impact of uncertainties. Through an example studying the parameters of a Timoshenko beam, we show that these probabilistic Sobol’ indices converge to the true/deterministic Sobol’ indices as the dataset size increases and hence, distribution-form uncertainty reduces. The approach is then applied to assess the sensitivity of the out-of-plane properties of an E-glass fiber composite material to its constituent properties. This second example illustrates the approach for an important class of materials with wide-ranging applications when data may be lacking for some input parameters.

42 ENGINEERING↗

NASA NTRS1978

Seasonal variation of the vertical distribution of stratospheric ozone as observed with the Umkehr and BUV methods

Month-to-month variations evidenced by ozone profiles inferred from the classical Umkehr observations and from the back-scattered ultraviolet (BUV) satellite observations made from the Nimbus 4 satellite are examined. Upper stratospheric ozone profiles derived from BUV and Umkehr data display similar seasonal variations of about the same phase and magnitude for the 38 km to 50 km region. Between 28 km and 38 km, the seasonal variations are less marked, but the same rough picture emerges for both data sets. If both data sets indicate an increasing (or decreasing) trend over a period of years, it is not possible to conclude that a trend exists unless separate means exists for monitoring stratospheric dust. Because of the stratosphere well above the Junge layer seems less likely to be affected by volcanic debris, BUV data should be superior to Umkehr data for monitoring trends in the 38 km to 50 km range, provided that the calibration problems of flying such a monitoring instrument in space can be overcome.

Mateer, C. L.↗

NASA NTRS2000

Trapped Energetic Electrons in the Magnetosphere of Ganymede

On May 7, 1997, the Galileo orbiter flew through the magnetosphere of Ganymede and crossed flux tubes connected at both ends to the satellite. Energetic electrons, observed during this encounter by means of the Energetic Particle Detector on board Galileo, showed double loss cones and "butterfly" type pitch angle distributions, as has been noted in past publications. In addition, as the spacecraft flew toward Ganymede, both the shape and magnitude of the spectrum changed. The intensities decreased, with the greatest depletion observed at the lowest energies, and the monotonic slope characteristic of the Jovian environment was replaced by a rollover of the spectrum at the low-energy end. The spectra lead us to infer a strongly energy-dependent injection efficiency into the trapping region. As on previous encounters, the pitch angle distributions confirmed the position of the magnetopause as indicated by the magnetometer measurements, but the spectra remained Jovian until the trapping region was reached. Various physical mechanisms capable of generating the observed spectra and pitch angle distributions, including downstream reconnection insertion followed by magnetic gradient drift and absorption of the lowest-energy electrons by Ganymede and injection from Jovian flux tubes upstream are assessed.

Eviatar, Aharon↗

DOE OSTI2023

Watersheds and stream networks viewed longitudinally: Example insights from novel spatial portrayals of watershed characteristics

Abstract Longitudinal depictions of watershed structure and characteristics, including topography, stream networks, wetlands, ground water levels, and land use, can provide watershed knowledge and understanding unavailable from standard plan view maps. Three case studies provide examples of knowledge gained by applying longitudinal views of stream networks, watershed hydrologic behavior, and land use distributions. Longitudinal views of mountain stream networks show extreme variability in the slope‐area relationships of low Strahler order streams, large discontinuities in drainage area (large parts of drainage area space are absent in networks), and large variations in network curvature. Longitudinal views of a groundwater‐dominated headwater watershed increase the inference available from limited groundwater observations and clearly reveal how groundwater connections affect the permanence of surface water features and the distribution of vadose zone storage in the landscape. Plotting land uses longitudinally illuminates and allows a quantitative analysis of how land uses are distributed relative to topographic position. Viewing watersheds and stream networks longitudinally can provide new insights into watershed forms and processes and motivate new questions and research.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1991

The sensitivity of fracture location distribution in brittle materials

The Weibull weak-link theory allows for the computation of distribution functions for both the fracture location and the applied far-field stress. Several authors have suggested using the fracture location information from tests to infer Weibull parameters, and others have used the predictive capabilities of the theory to calculate average fracture locations for brittle bodies. By a simple set of example calculations, it is shown that the fracture location distribution function is distinctly more sensitive to perturbations in the stress state than the fracture stress distribution function is. In general, the average fracture location is more subject to stress perturbations than the average fracture stress. The results indicate that care must be exercised in applying fracture location theory.

Wetherhold, Robert C.↗

NASA NTRS1986

Distributions of (C-13)O emission in the disks of late-type spiral galaxies

In studies of molecular clouds in external galaxies, the distribution of (C-12)O emissivity as a function of radius in a galaxy has been employed to infer the surface density of molecular hydrogen with galactocentric radius. In principle, observations of more optically thin molecular species, such as (C-13)O, can be used as an alternative tracer of the mass of molecular hydrogen in a galaxy. Since the (C-13)O lines have a much lower opacity than the saturated, nearly thermalized (C-12)O lines, their intensity variations as a function of galactocentric radius are more readily interpreted in terms of gas density variations. The first strip maps of the (C-13)O distributions in six spiral galaxies are presented, and the (C-13)O and (C-12)O radial distributions are compared. Attention is given to the reliability of H2 masses and H2 distributions derived from (C-12)O data.

Young, J. S.↗

NASA NTRS2003

Sensitivity of the Assimilated Ozone in the UTLS to Model and Data Selection Changes

This presentation will discuss the sensitivity of assimilated ozone fields in the upper troposphere and lower stratosphere (UTLS) to a number of factors, focusing mainly on aspects of data selection and the prediction model. This is important, because assimilation represents an attempt to construct our best estimates of the true ozone field; however, inaccuracies in the UTLS ozone distribution translate into an uncertainty in factors such as the calculated radiative forcing of climate or the inferred stratosphere-troposphere exchange (STE) of ozone. The 3D ozone data assimilation system, from NASA's Global Modeling and Assimilation Office (GMAO), combines observations of total ozone column and stratospheric profiles with predictions from an off-line, parameterized chemistry and transport model (pCTM) to produce six-hourly, global analyses. The first experiments discussed assimilate ozone retrievals from the Earth-Probe Total Ozone Mapping Spectrometer (EPTOMS) and stratospheric profiles from the Solar Backscatter UltraViolet/2 (SBUV/2) instrument. The SBUV/2 ozone data have a coarse vertical resolution, with increased uncertainty below the ozone maximum, and TOMS provides only total ozone columns. Thus, the assimilated ozone profiles in the UTLS region are only weakly constrained by the incoming SBUV and TOMS data. Consequently, the assimilated ozone distribution should be sensitive to changes in inputs to the statistical analysis scheme. Sensitivity studies have been conducted to examine the responses to TOMS and SBUV/2 data selection, modifications of the forecast and observation error covariance models, and the model formulation (turning off chemistry or using different wind analyses in the pCTM). The second set of experiments includes an additional data type: ozone retrieved from infrared limb-emission by MIPAS on Envisat. These data offer not only improved vertical resolution in the stratosphere, but also give measurements in the polar night. Comparisons of the assimilated ozone fields from both sets of experiments with independent observations, primarily ozone sondes, are used to determine the impact of each of these changes. It is shown that many of the changes have a significant impact on the UTLS ozone estimates. Implications for interpretation of STE and radiative forcing of climate are discussed.

Pawson, Steven↗

DOE OSTI2026

Rigor and Reproducibility in Electrocatalysis: Best Practices for Operando Studies

Operando measurements have rapidly expanded the scope of electrocatalysis by enabling direct observation of catalytic interfaces under working conditions and by linking structural, compositional, and spectroscopic observables to activity and selectivity. However, the growth of operando methods has outpaced the adoption of broadly shared experimental standards, creating persistent challenges in reproducibility, interpretation, and comparison across laboratories and platforms. This perspective synthesizes discussions from the 2025 National Science Foundation Workshop on Rigor and Reproducibility in Electrocatalysis and outlines a practical framework for the rigorous use of operando measurements in electrocatalysis. We highlight three recurring needs: careful implementation of complex methods to avoid overinterpretation; recognition that (subtle) differences in reactor architecture, hydrodynamics, and electrical boundary conditions can alter apparent kinetics and selectivity; and transparent reporting standards that enable meaningful cross-comparison without constraining measurement-specific cell innovation. Focusing on widely used techniques (including X-ray and vibrational spectroscopies, mass spectrometry, and electron microscopy), we discuss technique-specific pitfalls, cross-validation strategies, and recurring platform-agnostic considerations such as mass transport, current distribution, temporal-resolution mismatches, and catalyst evolution. This Perspective aims to strengthen the mechanistic inference and improve the reproducibility, comparability, and predictive value of operando electrocatalysis research.

X-ray absorption spectroscopy↗

DOE OSTI2021

The Illumination of Thunderclouds by Lightning: 4. Volumetric Thunderstorm Imagery

Optical instruments such as the Geostationary Lightning Mapper (GLM) detect lightning based on transient changes in cloud illumination. The horizontal location of lightning is determined from the coordinates of the pixels on the imaging array illuminated during the flash. However, the vertical position of the lightning pulses (approximated by GLM “groups”) below the cloud top cannot be routinely measured from a single space-based instrument. In our prior work, we have developed a machine learning algorithm that can infer optical source altitude for a given pulse based on how the optical energy is distributed across the group footprint and the local Advanced Baseline Imager Cloud-Top Height (CTH). In this fourth part of our thundercloud illumination study, we leverage these source altitudes to generate volumetric GLM imagery of a Colombia thunderstorm. We find that 3D versions of the current GLM meteorological imagery products (that describe thunderstorm kinematics) and thundercloud imagery products (that depict how the flashes appear from space) provide additional insights into lightning activity in the thunderstorm that are lost in the vertical integration used to generate the current 2D GLM gridded products. This new volumetric imaging capability provides a more comprehensive picture of where lightning occurs in the storm, how its physical characteristics vary across three-dimensional space, and how its optical emissions interact with surrounding the cloud medium.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials

There is a need to characterize complex materials and their dynamics under reaction conditions to accelerate materials design. Adsorbate vibrational excitations are selective to adsorbate/surface interactions and infrared (IR) spectra associated with activating adsorbate vibrational modes are accurate, capture details of most modes, and can be obtained operando. Current interpretation depends on heuristic peak assignments for simple spectra, precluding the possibility of obtaining detailed structural information. Here, we combine data-based approaches with chemistry-dependent problem formulation to develop physics-driven surrogate models that generate synthetic IR spectra from first-principles calculations. Using synthetic IR spectra of carbon monoxide on platinum, we implement multinomial regression via neural network ensembles to learn probability distributions functions (pdfs) that describe adsorption sites and quantify uncertainty. We use these pdfs to infer detailed surface microstructure from experimental spectra and extend this methodology to other systems as a first step towards characterizing complex interfaces and closing the materials gap.

Science & Technology - Other Topics↗

DOE OSTI2022

Error rate reduction of single-qubit gates via noise-aware decomposition into native gates

In the current era of Noisy Intermediate-Scale Quantum (NISQ) technology, the practical use of quantum computers remains inhibited by our inability to aptly decouple qubits from their environment to mitigate computational errors. In this paper, we introduce an approach by which knowledge of a qubit’s initial quantum state and the standard parameters describing its decoherence can be leveraged to mitigate the noise present during the execution of a single-qubit gate. We benchmark our protocol using cloud-based access to IBM quantum processors. On ibmq_rome, we demonstrate a reduction of the single-qubit error rate by 38%, from $1.6 \times 10 ^{-3}$ to $1.0 \times 10 ^{-3}$ , provided the initial state of the input qubit is known. On ibmq_bogota, we prove that our protocol will never decrease gate fidelity, provided the system’s T 1 and T 2 times have not drifted above 100 times their assumed values. The protocol can be used to reduce quantum state preparation errors, as well as to improve the fidelity of quantum circuits for which some knowledge of the qubits’ intermediate states can be inferred. This paper presents a pathway to using information about noise levels and quantum state distributions to significantly reduce error rates associated with quantum gates via optimized decomposition into native hardware gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

The charge reduction rate for multiply charged polymer ions via ion–ion recombination at atmospheric pressure

The charge reduction of multiply charged macromolecular ions via recombination with small ions in the gas phase is commonly employed to modulate the charge on macromolecules prior to mass spectrometric and mobility analyses. We employ a recently developed continuum-Molecular Dynamics (MD) calculation approach to determine the recombination rate coefficient of multiply charged (1 to 7 excess positive charged) polyethylene glycol ions (mass of 4600 Da) with smaller singly charged anions, modeled as NO 2 – ions. The continuum-MD approach accounts explicitly for the influence of the background gas on the recombination process, accounts explicitly for ion translational, vibrational, and rotational motion, and enables recombination rate coefficient calculation in nitrogen near atmospheric pressure, wherein neither low pressure nor high pressure recombination theories are strictly applicable. Continuum-MD simulations yield recombination rate coefficients near 3.9 × 10 –14 m 3 s –1 for singly charged ions, increasing to 3.0 × 10 –11 m 3 s –1 for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2–5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Furthermore, good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5–2.0×) of the continuum-MD rates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Leveraging Topological Events in Tracking Graphs for Understanding Particle Diffusion

Abstract Single particle tracking (SPT) of fluorescent molecules provides significant insights into the diffusion and relative motion of tagged proteins and other structures of interest in biology. However, despite the latest advances in high‐resolution microscopy, individual particles are typically not distinguished from clusters of particles. This lack of resolution obscures potential evidence for how merging and splitting of particles affect their diffusion and any implications on the biological environment. The particle tracks are typically decomposed into individual segments at observed merge and split events, and analysis is performed without knowing the true count of particles in the resulting segments. Here, we address the challenges in analyzing particle tracks in the context of cancer biology. In particular, we study the tracks of KRAS protein, which is implicated in nearly 20% of all human cancers, and whose clustering and aggregation have been linked to the signaling pathway leading to uncontrolled cell growth. We present a new analysis approach for particle tracks by representing them as tracking graphs and using topological events – merging and splitting, to disambiguate the tracks. Using this analysis, we infer a lower bound on the count of particles as they cluster and create conditional distributions of diffusion speeds before and after merge and split events. Using thousands of time‐steps of simulated and in‐vitro SPT data, we demonstrate the efficacy of our method, as it offers the biologists a new, detailed look into the relationship between KRAS clustering and diffusion speeds.

McDonald, T.↗

DOE OSTI2024

One-dimensional temperature measurement of supersonic jet flow by resonantly ionized photoemission thermometry of molecular nitrogen

As the field of fluid dynamics progresses, the demand for sophisticated diagnostic methods to accurately assess flow conditions rises. In this work, resonantly ionized photoemission thermometry (RIPT) has been used to directly target and ionize diatomic nitrogen (N 2 ) to measure one-dimensional (1D) temperature profiles in a supersonic jet flow. This technique can be considered non-intrusive as the premise uses resonantly enhanced multiphoton ionization (REMPI) to target molecular nitrogen. This resonance excites N 2 into absorption bands of the P, Q, and R rotational branches of N 2 ( b 1 Π u ). The ideal (3 + 1) REMPI scheme excites from the ground state and ionizes N 2 ( b 1 Π u ← X 1 Σ g + ) where de-excitation results in photoemission from the first negative band of ionized N 2 + ( B 2 Σ u + → X 2 Σ g + ) as nitrogen returns to the ground state. The resulting emission can be observed using an intensified camera, thus permitting inference of the rotational temperature of ground-state molecular nitrogen. A linearly regressive Boltzmann distribution is applied based on previous calibration data for this technique to quantify the temperature along the ionized line. This work applies this technique to a pure N 2 supersonic jet in cross-flow and counter-flow orientations to demonstrate N 2 RIPT’s applications in a supersonic flow. Temperature variations are observed at different locations downstream of the exit in cross-flow, and axisymmetric in counter-flow, to generate profiles characterizing the flow dynamics. Due to the collisional effects resulting from the number density of N 2 at higher pressures, a (3 + 2) REMPI scheme is observed throughout this text.

Clark, Aleksander (ORCID:0009000855600042)↗

DOE OSTI2025

Joint Modeling of Quasar Variability and Accretion Disk Reprocessing Using Latent Stochastic Differential Equations

Quasars are bright active galactic nuclei powered by the accretion of matter around supermassive black holes at the center of galaxies. Their stochastic brightness variability depends on the physical properties of the accretion disk and black hole. The upcoming Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to observe tens of millions of quasars, so there is a need for efficient techniques like machine learning that can handle the large volume of data. Quasar variability is believed to be driven by an X-ray corona, which is reprocessed by the accretion disk and emitted as UV/optical variability. We are the first to introduce an auto-differentiable simulation of the accretion disk and reprocessing. We use the simulation as a direct component of our neural network to jointly model the driving variability and reprocessing, trained with supervised learning on simulated LSST-like 10 yr quasar light curves. We encode the light curves using a transformer encoder, and the driving variability is reconstructed using latent stochastic differential equations, a physically motivated generative deep learning method that can model continuous-time stochastic dynamics. By embedding the physical processes of the driving signal and reprocessing into our network, we achieve a model that is more robust and interpretable. We demonstrate that our model outperforms a Gaussian process regression baseline and can infer accretion disk parameters and time delays between wave bands, even for out-of-distribution driving signals. Our approach provides a powerful framework that can be adapted to solve other inverse problems in multivariate time series.

Fagin, Joshua [City Univ. of New York (CUNY), NY (↗