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At least 1,189 records · Page 66

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DOE OSTI2021

Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism

Abstract The endonuclease activity within the influenza virus cap-snatching process is a proven therapeutic target. The anti-influenza drug baloxavir is highly effective, but is associated with resistance mutations that threaten its clinical efficacy. The endonuclease resides within the N-terminal domain of the PA subunit (PAN) of the influenza RNA dependent RNA polymerase, and we report here complexes of PAN with RNA and DNA oligonucleotides to understand its specificity and the structural basis of baloxavir resistance mutations. The RNA and DNA oligonucleotides bind within the substrate binding groove of PAN in a similar fashion, explaining the ability of the enzyme to cleave both substrates. The individual nucleotides occupy adjacent conserved pockets that flank the two-metal active site. However, the 2′ OH of the RNA ribose moieties engage in additional interactions that appear to optimize the binding and cleavage efficiency for the natural substrate. The major baloxavir resistance mutation at position 38 is at the core of the substrate binding site, but structural studies and modeling suggest that it maintains the necessary virus fitness via compensating interactions with RNA. These studies will facilitate the development of new influenza therapeutics that spatially match the substrate and are less likely to elicit resistance mutations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Physics-Informed Graph Neural Networks for Collaborative Dynamic Reconfiguration and Voltage Regulation in Unbalanced Distribution Systems

Network reconfiguration has long been employed as a strategic approach to minimize power distribution system losses and effectively regulate voltage levels. Tap-changing voltage regulators are also critical for controlling bus voltages, especially in accommodating the increasing integration of distributed energy resources (DERs) with intermittent outputs. This paper introduces novel methodologies to address the challenges of dynamic reconfiguration and optimal tap setting in unbalanced three-phase distribution systems. We propose an approximated mixed-integer quadratically constrained program (MIQCP) to model dynamic reconfiguration, along with a pioneering formulation for voltage regulator (VR) tap-setting based on Special Ordered Set type 1 (SOS1). To mitigate computational complexity, we propose a physics-informed spatial-temporal graph convolutional network (STGCN) with an integrated link classifier. The proposed approach enables efficient solution generation by fixing specific variables in the MIQCP instance and solving the simplified sub-MIP using an MIP solver. Numerical studies demonstrate the superior prediction accuracy of our STGCN model compared to baseline neural network models, resulting in reduced DER curtailment and voltage deviation with shorter computation time.

dynamic reconfiguration↗

DOE OSTI2021

Fast Local Spatial Verification for Feature-Agnostic Large-Scale Image Retrieval

Images from social media can reflect diverse viewpoints, heated arguments, and expressions of creativity, adding new complexity to retrieval tasks. Researchers working on Content-Based Image Retrieval (CBIR) have traditionally tuned their algorithms to match filtered results with user search intent. However, we are now bombarded with composite images of unknown origin, authenticity, and even meaning. With such uncertainty, users may not have an initial idea of what the search query results should look like. For instance, hidden people, spliced objects, and subtly altered scenes can be difficult for a user to detect initially in a meme image, but may contribute significantly to its composition. It is pertinent to design systems that retrieve images with these nuanced relationships in addition to providing more traditional results, such as duplicates and near-duplicates — and to do so with enough efficiency at large scale. In this work, we propose a new approach for spatial verification that aims at modeling object-level regions using image keypoints retrieved from an image index, which is then used to accurately weight small contributing objects within the results, without the need for costly object detection steps. We call this method the Objects in Scene to Objects in Scene (OS2OS) score, and it is optimized for fast matrix operations, which can run quickly on either CPUs or GPUs. It performs comparably to state-of-the-art methods on classic CBIR problems (Oxford 5K, Paris 6K, and Google-Landmarks), and outperforms them in emerging retrieval tasks such as image composite matching in the NIST MFC2018 dataset and meme-style imagery from Reddit.

42 ENGINEERING↗

DOE OSTI2021

Land Surface Temperature from GOES-East and GOES-West

Land surface temperature (LST) is an important climate parameter that controls the surface energy budget. For climate applications, information is needed at the global scale with representation of the diurnal cycle. To achieve global coverage there is a need to merge about five independent geostationary (GEO) satellites that have different observing capabilities. An issue of practical importance is the merging of independent satellite observations in areas of overlap. An optimal approach in such areas could eliminate the need for redundant computations by differently viewing satellites. We use a previously developed approach to derive information on LST from GOES-East (GOES-E), modify it for application to GOES-West (GOES-W) and implement it simultaneously across areas of overlap at 5-km spatial resolution. We evaluate the GOES-based LST against in situ observations and an independent MODIS product for the period of 2004–09. The methodology proposed minimizes differences between satellites in areas of overlap. The mean and median values of the differences in monthly mean LST retrieved from GOES-E and GOES-W at 0600 UTC for July are 0.01 and 0.11 K, respectively. Similarly, at 1800 UTC the respective mean and median value of the differences were 0.15 and 1.33 K. These findings can provide guidelines for potential users to decide whether the reported accuracy based on one satellite alone, meets their needs in area of overlap. Since the 6 yr record of LST was produced at hourly time scale, the data are well suited to address scientific issues that require the representation of LST diurnal cycle or the diurnal temperature range (DTR).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Interpreting machine learning prediction of fire emissions and comparison with FireMIP process-based models

Annual burned areas in the United States have increased 2-fold during the past decades. With more large fires resulting in more emissions of fine particulate matter, an accurate prediction of fire emissions is critical for quantifying the impacts of fires on air quality, human health, and climate. This study aims to construct a machine learning (ML) model with game-theory interpretation to predict monthly fire emissions over the contiguous US (CONUS) and to understand the controlling factors of fire emissions. The optimized ML model is used to diagnose the process-based models in the Fire Modeling Intercomparison Project (FireMIP) to inform future development. Results show promising performance for the ML model, Community Land Model (CLM), and Joint UK Land Environment Simulator-Interactive Fire And Emission Algorithm For Natural Environments (JULES-INFERNO) in reproducing the spatial distributions, seasonality, and interannual variability of fire emissions over the CONUS. Regional analysis shows that only the ML model and CLM simulate the realistic interannual variability of fire emissions for most of the subregions (r >0.95 for ML and r =0.14~0.70 for CLM), except for Mediterranean California, where all the models perform poorly (r =0.74 for ML and r <0.30 for the FireMIP models). Regarding seasonality, most models capture the peak emission in July over the western US. However, all models except for the ML model fail to reproduce the bimodal peaks in July and October over Mediterranean California, which may be explained by the smaller wind speeds of the atmospheric forcing data during Santa Ana wind events and limitations in model parameterizations for capturing the effects of Santa Ana winds on fire activity. Furthermore, most models struggle to capture the spring peak in emissions in the southeastern US, probably due to underrepresentation of human effects and the influences of winter dryness on fires in the models. As for extreme events, both the ML model and CLM successfully reproduce the frequency map of extreme emission occurrence but overestimate the number of months with extremely large fire emissions. Comparing the fire PM 2.5 emissions from the ML model with process-based fire models highlights their strengths and uncertainties for regional analysis and prediction and provides useful insights into future directions for model improvements.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Stabilization and control of distributed systems with time-dependent spatial domains

This paper considers the problem of the stabilization and control of distributed systems with time-dependent spatial domains. The evolution of the spatial domains with time is described by a finite-dimensional system of ordinary differential equations, while the distributed systems are described by first-order or second-order linear evolution equations defined on appropriate Hilbert spaces. First, results pertaining to the existence and uniqueness of solutions of the system equations are presented. Then, various optimal control and stabilization problems are considered. The paper concludes with some examples which illustrate the application of the main results.

Wang, P. K. C.↗

NASA NTRS2000

Cylindrical Optic Polishing Dwell Time Optimization

The Constellation-X x-ray telescope consists of replicated grazing incidence optics. The polishing of the "master' mandrel is accomplished by moving a polishing tool along a helical path on the surface of this almost cylindrical surface. The measurement of the surface is, however, performed along "axial" scan lines which intercept this helical path. This approach to polishing and measuring permits a relatively simple scheme to be implemented for the determination of the optimal dwell times of the polishing tool. These optimal dwell times are determined by a deconvolution which approaches the problem as a linear programming problem and uses the simplex method. This approach maximizes the amount of material removed at any point subject to inequality constraints. The effects of using these "optimum" dwell times is to significantly improve the "tools" effectiveness at removing the higher spatial frequencies while staying (strictly) within the bounds and constraints imposed by the hardware. In addition the "ringing" at the edges of the optic, frequently present in deconvolution problems, is completely eliminated.

Waluschka, Eugene↗

NASA NTRS2004

Real-Time Very High-Resolution Regional 4D Assimilation in Supporting CRYSTAL-FACE Experiment

To better understand tropical cirrus cloud physical properties and formation processes with a view toward the successful modeling of the Earth's climate, the CRYSTAL-FACE (Cirrus Regional Study of Tropical Anvils and Cirrus Layers - Florida Area Cirrus Experiment) field experiment took place over southern Florida from 1 July to 29 July 2002. During the entire field campaign, a very high-resolution numerical weather prediction (NWP) and assimilation system was performed in support of the mission with supercomputing resources provided by NASA Center for Computational Sciences (NCCS). By using NOAA NCEP Eta forecast for boundary conditions and as a first guess for initial conditions assimilated with all available observations, two nested 15/3 km grids are employed over the CRYSTAL-FACE experiment area. The 15-km grid covers the southeast US domain, and is run two times daily for a 36-hour forecast starting at 0000 UTC and 1200 UTC. The nested 3-km grid covering only southern Florida is used for 9-hour and 18-hour forecasts starting at 1500 and 0600 UTC, respectively. The forecasting system provided more accurate and higher spatial and temporal resolution forecasts of 4-D atmospheric fields over the experiment area than available from standard weather forecast models. These forecasts were essential for flight planning during both the afternoon prior to a flight day and the morning of a flight day. The forecasts were used to help decide takeoff times and the most optimal flight areas for accomplishing the mission objectives. See more detailed products on the web site http://asd-www.larc.nasa.gov/mode/crystal. The model/assimilation output gridded data are archived on the NASA Center for Computational Sciences (NCCS) UniTree system in the HDF format at 30-min intervals for real-time forecasts or 5-min intervals for the post-mission case studies. Particularly, the data set includes the 3-D cloud fields (cloud liquid water, rain water, cloud ice, snow and graupe/hail).

Wang, Donghai↗

NASA NTRS2000

Cylindrical Optic Figuring and Dwell Time Optimization

Grazing incidence x-ray telescopes consist of surfaces which are nearly cylindrical in shape. The abrasive figuring of these surfaces is accomplished by moving a grinding tool along a helical path on this almost cylindrical surface. The measurement of the surface is, however, performed along "axial" scan lines which intercept this helical path. This approach to figuring and measuring permits a relatively simple scheme to be implemented for the determination of the optimal dwell times of the figuring tool. These optimal dwell times are determined by a deconvolution which approaches the problem in a linear programming context and uses the Simplex Method. The approach maximizes the amount of material removed at any point subject to inequality constraints. The effect of using these ''optimum" dwell times is to significantly improve the tools effectiveness at removing the higher spatial frequencies while staying (strictly) within the bounds and constraints imposed by the hardware. In addition, the ringing at the edges of the optic, frequently present in deconvolution problems, is completely eliminated.

Waluschka, Eugene↗

NASA NTRS2012

Spatial and Temporal Variations in Titan's Surface Temperatures from Cassini CIRS Observations

We report a wide-ranging study of Titan's surface temperatures by analysis of the Moon's outgoing radiance through a spectral window in the thermal infrared at 19 mm (530/cm) characterized by lower atmospheric opacity. We begin by modeling Cassini Composite Infrared Spectrometer (CIRS) far infrared spectra collected in the period 2004-2010, using a radiative transfer forward model combined with a non-linear optimal estimation inversion method. At low-latitudes, we agree with the HASI near-surface temperature of about 94 K at 101S (Fulchignoni et al., 2005). We find a systematic decrease from the equator toward the poles, hemispherically asymmetric, of approx. 1 K at 60 deg. south and approx. 3 K at 60 deg. north, in general agreement with a previous analysis of CIRS data and with Voyager results from the previous northern winter. Subdividing the available database, corresponding to about one Titan season, into 3 consecutive periods, small seasonal changes of up to 2 K at 60 deg N became noticeable in the results. In addition, clear evidence of diurnal variations of the surface temperatures near the equator are observed for the first time: we find a trend of slowly increasing temperature from the morning to the early afternoon and a faster decrease during the night. The diurnal change is approx. 1.5 K, in agreement with model predictions for a surface with a thermal inertia between 300 and 600 J/ sq. m s (exp -1/2) / K. These results provide important constraints on coupled surface-atmosphere models of Titan's meteorology and atmospheric dynamic.

titan↗

NASA NTRS2013

Downscaling Satellite Precipitation with Emphasis on Extremes: A Variational 1-Norm Regularization in the Derivative Domain

The increasing availability of precipitation observations from space, e.g., from the Tropical Rainfall Measuring Mission (TRMM) and the forthcoming Global Precipitation Measuring (GPM) Mission, has fueled renewed interest in developing frameworks for downscaling and multi-sensor data fusion that can handle large data sets in computationally efficient ways while optimally reproducing desired properties of the underlying rainfall fields. Of special interest is the reproduction of extreme precipitation intensities and gradients, as these are directly relevant to hazard prediction. In this paper, we present a new formalism for downscaling satellite precipitation observations, which explicitly allows for the preservation of some key geometrical and statistical properties of spatial precipitation. These include sharp intensity gradients (due to high-intensity regions embedded within lower-intensity areas), coherent spatial structures (due to regions of slowly varying rainfall),and thicker-than-Gaussian tails of precipitation gradients and intensities. Specifically, we pose the downscaling problem as a discrete inverse problem and solve it via a regularized variational approach (variational downscaling) where the regularization term is selected to impose the desired smoothness in the solution while allowing for some steep gradients(called 1-norm or total variation regularization). We demonstrate the duality between this geometrically inspired solution and its Bayesian statistical interpretation, which is equivalent to assuming a Laplace prior distribution for the precipitation intensities in the derivative (wavelet) space. When the observation operator is not known, we discuss the effect of its misspecification and explore a previously proposed dictionary-based sparse inverse downscaling methodology to indirectly learn the observation operator from a database of coincidental high- and low-resolution observations. The proposed method and ideas are illustrated in case studies featuring the downscaling of a hurricane precipitation field.

Hurricanes↗

DOE OSTI2025

An Agent-Based Modeling Approach for Spatiotemporal Optimization of Electric Vehicle Fast-Charging Station Demand

With increasing electric vehicle (EV) adoption, managing public fast-charging demand effectively is crucial to avoid grid strain. This study investigates the potential of using dynamic pricing schemes to address this challenge. Presented in this study is a scalable agent-based simulation framework, which is applied to a case study in Richmond, Virginia, that assumes a 50% EV adoption rate in 2040. Two pricing schemes are compared: (1) a dynamic-pricing scheme based on station utilization and (2) a dynamic-pricing scheme based on peak power at the station. These schemes are compared to two baseline scenarios: (1) unscheduled first-come, first-served and (2) scheduled with constant price. The study’s results suggest that dynamic pricing has the potential to influence EV charging behavior, inducing both spatial and temporal shifts, but does so at the cost of inducing inconvenience to EV drivers. The results suggest the peak-power dynamic pricing scheme has the potential to mitigate peak demand pressures on the grid with minimal inconvenience, offering a promising approach for sustainable EV charging infrastructure expansion.

33 - ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Optimization of scintillated imaging detectors for MeV X-ray radiography

Radiographic imaging at X-ray energies in the MeV range poses a complex problem. Detection of high energy X-rays depends heavily on the ability of the detection material, in this work the scintillator, to attenuate and ultimately stop the X-ray. Attenuation is more readily achieved by increasing material thickness, however thick scintillators are plagued with relatively high internal scattering, leading to an overall decrease in spatial resolution and image quality.

42 ENGINEERING↗

DOE OSTI2025

Utilizing AI and Spatial Data to Identify & Rapidly Disseminate Energy Infrastructure Insights

GeoGov Summit Final Presentation entitled "Utilizing AI and Spatial Data to Identify & Rapidly Disseminate Energy Infrastructure Insights". Maintaining the integrity of energy infrastructure plays a critical role in ensuring energy security. Robust foundational AI models using data from federal, state, industry, and other sources can help address integrity risk management & mitigation issues as well as evaluate extended use strategies. Trusted foundational models can help with industry adoption and accelerate innovation by enhancing integrity predictions, reduce costs, and informing infrastructure build-out. Coordination, collaboration & data sharing to develop robust models to aid in: Optimizing operations; Minimizing costs; Ensuring energy security.

Advanced Infrastructure Integrity Model (AIIM)↗

DOE OSTI2026

Elastic-wave sensitivity-guided adaptive seismic survey design for cost-effective monitoring of geological carbon storage

Effective seismic monitoring is essential for verifying CO₂ containment, detecting potential leakage, and optimizing operational decisions in geologic carbon storage. Here, this study presents a time-adaptive, elastic-wave sensitivity-guided framework for designing cost-effective seismic monitoring layouts for tracking CO₂ plume migration. The method is based on elastic-wave sensitivity analysis, which quantifies how variations in subsurface properties impact seismic wavefields. Two complementary design strategies are developed: one based on selecting a fixed number of seismic sources (Method A), and the other based on selecting source–receiver pairs contributing to a fixed fraction of cumulative elastic-wave sensitivity energy (Method B). The optimization workflow to identify source–receiver configurations with the highest detection potential is demonstrated using a hypothetical GCS scenario at the Kimberlina site in California using simulations of elastic-wave sensitivity data at multiple post-injection timesteps. Results show that both strategies adapt to evolving plume geometries and wavefield sensitivities, with Method B offering broader spatial coverage and Method A ensuring simpler deployment. This framework enables site-specific, cost-effective, and risk-informed seismic survey designs, enhancing the ability to monitor CO₂ migration over time in evolving geological environments

58 GEOSCIENCES↗

DOE OSTI2024

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

This study explores the effect of molecular permanent dipole moment (PDM) on aggregation of guest molecules in phosphorescent host–guest organic light-emitting diodes (OLEDs). Through a combination of photoluminescence measurements, high-angle annular dark-field scanning transmission electron microscopy analysis, and an Ising model based physical vapor-deposition simulation, we show that higher PDM of tris[2-phenylpyridinato-C2,N]iridium(III) guest can actually lead to a reduced aggregation relative to tris[bis[2-(2-pyridinyl-N)phenyl-C] (acetylacetonato)iridium(III) when doped into a non-polar host 1,3,5-tris(carbazol-9-yl)benzene. This study further explores the effect of host polarity by using a polar host 3′,5′-di(carbazol-9-yl)-[1,1′-biphenyl]-3,5-dicarbonitrile, and it is shown that the polar host leads to reduced guest aggregation. In conclusion, this study provides a comprehensive understanding of the impact of molecular PDM on OLED material efficiency and stability, providing insights for optimizing phosphorescent OLED materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Development of observation-based global multilayer soil moisture products for 1970 to 2016

Abstract. Soil moisture (SM) datasets are critical to understanding the global water, energy, and biogeochemical cycles and benefit extensive societal applications. However, individual sources of SM data (e.g., in situ and satellite observations, reanalysis, offline land surface model simulations, Earth system model – ESM – simulations) have source-specific limitations and biases related to the spatiotemporal continuity, resolutions, and modeling and retrieval assumptions. Here, we developed seven global, gap-free, long-term (1970–2016), multilayer (0–10, 10–30, 30–50, and 50–100 cm) SM products at monthly 0.5∘ resolution (available at https://doi.org/10.6084/m9.figshare.13661312.v1; Wang and Mao, 2021) by synthesizing a wide range of SM datasets using three statistical methods (unweighted averaging, optimal linear combination, and emergent constraint). The merged products outperformed their source datasets when evaluated with in situ observations (mean bias from −0.044 to 0.033 m3 m−3, root mean square errors from 0.076 to 0.104 m3 m−3, Pearson correlations from 0.35 to 0.67) and multiple gridded datasets that did not enter merging because of insufficient spatial, temporal, or soil layer coverage. Three of the new SM products, which were produced by applying any of the three merging methods to the source datasets excluding the ESMs, had lower bias and root mean square errors and higher correlations than the ESM-dependent merged products. The ESM-independent products also showed a better ability to capture historical large-scale drought events than the ESM-dependent products. The merged products generally showed reasonable temporal homogeneity and physically plausible global sensitivities to observed meteorological factors, except that the ESM-dependent products underestimated the low-frequency temporal variability in SM and overestimated the high-frequency variability for the 50–100 cm depth. Based on these evaluation results, the three ESM-independent products were finally recommended for future applications because of their better performances than the ESM-dependent ones. Despite uncertainties in the raw SM datasets and fusion methods, these hybrid products create added value over existing SM datasets because of the performance improvement and harmonized spatial, temporal, and vertical coverages, and they provide a new foundation for scientific investigation and resource management.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1989

Impact of random pointing and tracking errors on the design of coherent and incoherent optical intersatellite communication links

Given the rms transmitter pointing error and the desired probability of bit error (PBE), it can be shown that an optimal transmitter antenna gain exists which minimizes the required transmitter power. Given the rms local oscillator tracking error, an optimum receiver antenna gain can be found which optimizes the receiver performance. The impact of pointing and tracking errors on the design of direct-detection pulse-position modulation (PPM) and heterodyne noncoherent frequency-shift keying (NCFSK) systems are then analyzed in terms of constraints on the antenna size and the power penalty incurred. It is shown that in the limit of large spatial tracking errors, the advantage in receiver sensitivity for the heterodyne system is quickly offset by the smaller antenna gain and the higher power penalty due to tracking errors. In contrast, for systems with small spatial tracking errors, the heterodyne system is superior because of the higher receiver sensitivity.

Chen, Chien-Chung↗