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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Continuous-time probabilistic models for longitudinal electronic health records

Analysis of longitudinal Electronic Health Record (EHR) data is an important goal for precision medicine. Difficulty in applying Machine Learning (ML) methods, either predictive or unsupervised, stems in part from the heterogeneity and irregular sampling of EHR data. Here, we present an unsupervised probabilistic model that captures nonlinear relationships between variables over continuous-time. This method works with arbitrary sampling patterns and captures the joint probability distribution between variable measurements and the time intervals between them. Inference algorithms are derived that can be used to evaluate the likelihood of future using under a trained model. As an example, we consider data from the United States Veterans Health Administration (VHA) in the areas of diabetes and depression. Likelihood ratio maps are produced showing the likelihood of risk for moderate-severe vs minimal depression as measured by the Patient Health Questionnaire-9 (PHQ-9).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Probing the relationship between bulk and local environments to understand impacts on electrocatalytic oxygen reduction reaction

Local catalyst environments fluctuate during electrochemical reactions which significantly influences reaction efficiency and selectivity. However, elucidating fundamental relationships between local environment and electrocatalytic performance is challenging due to the difficulty in probing this local region. Here, we study the impact of electrolyte composition on the kinetics and mechanism of the oxygen reduction reaction (ORR) for a carbon catalyst. Using a rotating ring-disk electrode equipped with an iridium oxide pH probe, we monitor changes in local pH during ORR. Additionally, we confirm that local pH changes significantly for near-neutral bulk pH and find that different cations provide variable pH-buffering, thereby modulating overall magnitude and onset of local pH changes. Overall, local pH more strongly dictates changes in mechanisms and performance, while the cation identity modulates local pH to influence these trends. This work highlights the importance relating local pH to electrocatalytic performance to further improve understanding of complex electrochemical processes

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

Acid-base reactions play a central role in solution chemistry, with carboxylic acids being particularly important in atmospheric chemical processes. In this work, we harness metadynamics calculations with Born-Oppenheimer molecular dynamics (BOMD) simulations to understand deprotonation dynamics of acetic acid (CH 3 COOH) in both bulk and air-water interfacial environments. Collective variables are carefully chosen in our well-tempered metadynamics simulations to capture the deprotonation process in various aqueous configurations. Herein, our findings show that the free energy barrier for deprotonation of acetic acid at the air-water interface is lower than in the bulk, in accordance with the available experimental data. Furthermore, our well-tempered metadynamics calculations suggest that the variations in free energy are primarily due to intricate solvation shell effects.

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

Contrasting Trivalent Lanthanide and Actinide Complexation by Polyoxometalates via Solution-State NMR

Deciphering the solution chemistry and speciation of actinides is inherently difficult due to radioactivity, rarity, and cost constraints, especially for transplutonium elements. In this context, the development of new chelating platforms for actinides and associated spectroscopic techniques is particularly important. In this study, we investigate a relatively overlooked class of chelators for actinide binding, namely, polyoxometalates (POMs). We provide the first NMR measurements on americium–POM and curium–POM complexes, using one-dimensional (1D) 31 P NMR, variable-temperature NMR, and spin-lattice relaxation time (T 1 ) experiments. The proposed POM–NMR approach allows for the study of trivalent f-elements even when only microgram amounts are available and in phosphate-containing solutions where f-elements are typically insoluble. The solution-state speciation of trivalent americium, curium, plus multiple lanthanide ions (La 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Yb 3+ , and Lu 3+ ), in the presence of the model POM ligand PW 11 O 39 7– was elucidated and revealed the concurrent formation of two stable complexes, [M III (PW 11 O 39 )(H 2 O) x ] 4– and [M III (PW 11 O 39 ) 2 ] 11– . Interconversion reaction constants, reaction enthalpies, and reaction entropies were derived from the NMR data. The NMR results also provide experimental evidence of the weakly paramagnetic nature of the Am 3+ and Cm 3+ ions in solution. Furthermore, the study reveals a previously unnoticed periodicity break along the f-element series with the reversal of T 1 relaxation times of the 1:1 and 1:2 complexes and the preferential formation of the long T 1 species for the early lanthanides versus the short T 1 species for the late lanthanides, americium, and curium. Furthermore, given the broad variety of POM ligands that exist, with many of them containing NMR-active nuclei, the combined POM–NMR approach reported here opens a new avenue to investigate difficult-to-study elements such as heavy actinides and other radionuclides.

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

Thunderstorm Activity Under Intermediate and Extreme Climate Change Scenarios

Assessing how increasing greenhouse gas concentrations may modify regional climates is an ongoing challenge. Relatively little work has examined how climate change may influence processes related to regional thunderstorm activity. This is important to consider in areas where thunderstorms are important for maintaining regional hydroclimates. Here, this study focuses on three convection-allowing climate simulations—namely, a retrospective simulation (1990–2005) and two possible climate change scenarios (2085–2100)—with domains encompassing the conterminous United States. Regional and seasonal variability is noted in the response of thunderstorm activity as measured by thresholds in simulated radar reflectivity factor in the two climate change scenarios. A decrease in thunderstorm activity is projected for the Southern Plains, whereas the Southeast and Midwest experience an increase in thunderstorm activity. An examination of environmental parameters related to thunderstorm activity reveals an overall increase in convective instability but spatially varying changes in convective inhibition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Conductivity space isotherm behavior in quantum anomalous Hall devices

The quantum Hall effect (QHE) has enhanced accessibility to measure and disseminate electrical units, owed in part to the recently redefined International System of Units in 2019. Graphene remains one of the preferred options to realize the ohm despite the limitations of high magnetic fields to produce a robust QHE. Topological insulators, on the other hand, show promise in providing quantized resistance via the quantum anomalous Hall effect, a phenomenon that removes the need for magnetic fields during operation. To optimize future devices for metrological applications, it is important to gain a better understanding of magnetically doped topological insulators like Cr-doped bismuth antimony telluride. The application of differential conductivity space analyses offers a more sensitive way to analyze the data and distinguish between 2D and 3D transport behaviors. This is particularly important in thin films, where the transition between 2D and 3D behavior can be subtle. The ability to confidently determine the dimensionality of the transport is crucial for selecting appropriate theoretical models for future device optimization. Furthermore, this work identifies variable range hopping as the dominant transport mechanism in the 2D regime using a rigorous statistical analysis (via the Bayes factor). These elements assist in the understanding of microscopic processes that govern charge transport in these materials.

Tran, N. T. M. [National Inst. of Standards and Te↗
DOE OSTI2023

Modeled production, oxidation, and transport processes of wetland methane emissions in temperate, boreal, and Arctic regions

Abstract Wetlands are the largest natural source of methane (CH 4 ) to the atmosphere. The eddy covariance method provides robust measurements of net ecosystem exchange of CH 4 , but interpreting its spatiotemporal variations is challenging due to the co‐occurrence of CH 4 production, oxidation, and transport dynamics. Here, we estimate these three processes using a data‐model fusion approach across 25 wetlands in temperate, boreal, and Arctic regions. Our data‐constrained model—iPEACE—reasonably reproduced CH 4 emissions at 19 of the 25 sites with normalized root mean square error of 0.59, correlation coefficient of 0.82, and normalized standard deviation of 0.87. Among the three processes, CH 4 production appeared to be the most important process, followed by oxidation in explaining inter‐site variations in CH 4 emissions. Based on a sensitivity analysis, CH 4 emissions were generally more sensitive to decreased water table than to increased gross primary productivity or soil temperature. For periods with leaf area index (LAI) of ≥20% of its annual peak, plant‐mediated transport appeared to be the major pathway for CH 4 transport. Contributions from ebullition and diffusion were relatively high during low LAI (<20%) periods. The lag time between CH 4 production and CH 4 emissions tended to be short in fen sites (3 ± 2 days) and long in bog sites (13 ± 10 days). Based on a principal component analysis, we found that parameters for CH 4 production, plant‐mediated transport, and diffusion through water explained 77% of the variance in the parameters across the 19 sites, highlighting the importance of these parameters for predicting wetland CH 4 emissions across biomes. These processes and associated parameters for CH 4 emissions among and within the wetlands provide useful insights for interpreting observed net CH 4 fluxes, estimating sensitivities to biophysical variables, and modeling global CH 4 fluxes.

Ueyama, Masahito↗
DOE OSTI2023

Vegetation Representation Influences Projected Streamflow Changes in the Colorado River Basin

Vegetation parameters for the Variable Infiltration Capacity (VIC) hydrologic model were recently updated using observations from the Moderate Resolution Imaging Spectroradiometer (MODIS). Previous work showed that these MODIS-based parameters improved VIC evapotranspiration simulations when compared to eddy covariance observations. Due to the importance of evapotranspiration within the Colorado River basin, this study provided a basin-by-basin calibration of VIC soil parameters with updated MODIS-based vegetation parameters to improve streamflow simulations. Interestingly, while both configurations had similar historic streamflow performance, end-of-century hydrologic projections, driven by 29 downscaled global climate models under the RCP8.5 emissions scenario, differed between the two configurations. The calibrated MODIS-based configuration had an ensemble mean that simulated little change in end-of-century annual streamflow volume (+0.4%) at Lees Ferry, Arizona, relative to the historical period (1960–2005). In contrast, the previous VIC configuration, which is used to inform decisions about future water resources in the Colorado River basin, projected an 11.7% decrease in annual streamflow. Both VIC configurations simulated similar amounts of evapotranspiration in the historical period. However, the MODIS-based VIC configuration did not show as much of an increase in evapotranspiration by the end of the century, primarily within the upper basin’s forested areas. Differences in evapotranspiration projections were the result of the MODIS-based vegetation parameters having lower leaf area index values and less forested area compared to previous vegetation estimates used in recent Colorado River basin hydrologic projections. These results highlight the need to accurately characterize vegetation and better constrain climate sensitivities in hydrologic models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Review of the Research and Development of Brayton Cycle Technology in Nuclear Power Applications with a Focus on Compressor Technology

This study reviews the integration of Brayton Cycle (BC) systems in nuclear power generation, emphasizing their potential to enhance thermal efficiency and operational flexibility over traditional Rankine Cycle (RC) systems. Key working fluids, such as helium (He), supercritical carbon dioxide (sCO 2 ), nitrogen (N 2 ), and air, are evaluated for their performance, efficiency, and compatibility with nuclear systems. He is recognized for its high thermal conductivity and inertness at elevated temperatures, while sCO 2 demonstrates advantages in compactness and efficiency in midrange temperatures. This article also highlights the importance of compressor designs in optimizing BC performance and reviews, available compressor technologies. Axial and centrifugal compressor designs enable efficient gas compression while managing the thermal and mechanical stresses associated with high-pressure operations in nuclear systems. Combined with variable geometry components and advanced materials, these technologies address the challenges posed by varying load conditions. Despite the promising features of BC systems, several challenges persist, including high leakage rates and material degradation under extreme conditions, which necessitate robust sealing technologies and thorough testing. The insights gained from operational experiences at facilities, such as the Oberhausen II plant and the High-Temperature He Test Facility (HHV), underscore the complexities involved in designing high-temperature gas turbines for nuclear applications. This review concludes that as the nuclear industry evolves, BC systems hold significant promise for contributing to a sustainable energy future, particularly in the context of small modular reactors (SMRs) and microreactors. Further exploration of combined cycle configurations that combine BCs with RCs may enhance overall efficiency and flexibility in power generation.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Applying Particle Swarm Optimization and Extended Kalman Filtering to Model Kaplan Generation Dynamics for Hydropower Systems

Variable renewable generation is increasing the need for hydropower plants to provide fast and flexible grid support, which places new demands on plant-level dynamic models used for monitoring, control, and operational decision-making. This need is especially important for hydroelectric systems, where turbine and generator dynamics are strongly coupled, nonlinear, and time-varying, making accurate real-time representation difficult. To address this problem, this paper develops a digital twin (DT) framework for a synchronous generator–Kaplan turbine system using an explicit separation of slow turbine dynamics and fast generator dynamics. The turbine subsystem is represented by a six-coefficient model, whose parameters are identified offline using particle swarm optimization, while the generator subsystem is updated online through an extended Kalman filter for real-time state and parameter estimation. These models are integrated within a closed-loop simulation that includes a proportional–integral–derivative–double-derivative governor and excitation system, allowing the DT to track plant behavior under realistic operating conditions. Unlike prior studies that treat turbine and generator modeling separately or rely mainly on simulated inputs, the proposed framework is validated using real operational data from a hydropower plant. Results show that the DT reproduces terminal voltage, active power, and reactive power with a normalized root mean square error of approximately 5%. This hybrid offline–online formulation constitutes the main contribution of the work, providing an adaptive and practically deployable DT for hydropower systems with direct relevance to control improvement, performance monitoring, and grid-support applications under high renewable penetration.

13 HYDRO ENERGY↗
DOE OSTI2023

Bayesian Inference with Latent Hamiltonian Neural Networks (L-HNNs)

When sampling for Bayesian inference, one popular approach is to use Hamiltonian Monte Carlo (HMC) and the No-U-Turn Sampler (NUTS). However, HMC and NUTS can require numerous numerical gradients of the target density and can prove slow in practice. We propose Hamiltonian neural networks (HNNs) with HMC and NUTS for solving Bayesian inference problems [1, 2]. Once trained, HNNs do not require gradients of the target density while sampling. Moreover, they satisfy important properties such as perfect time reversibility and Hamiltonian conservation, making them well suited for use within HMC and NUTS because stationarity can be shown. We also propose an HNN extension called latent HNNs (L-HNNs), which predict latent variable outputs. Compared to HNNs, L-HNNs offer improved expressivity and a reduction in integration errors. Finally, we propose employing L-HNNs in NUTS with an online error monitoring scheme to prevent degeneracy of the sampling in regions of low probability density. We demonstrate L-HNNs in NUTS with online error monitoring by using several example cases involving complex, heavy-tailed, and high local curvature probability densities. Overall, L-HNNs in NUTS with online error monitoring satisfactorily inferred these probability densities. Compared to traditional NUTS, L-HNNs in NUTS with online error monitoring improved the effective sample size (ESS) per gradient by an order of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Time-Lapse Gravity Monitoring of CO2 Migration Based on Numerical Modeling of a Faulted Storage Complex

In this study, the performance of both surface and borehole time-lapse gravity monitoring to detect CO2 leakage from a carbon storage site is evaluated. Several hypothetical scenarios of CO2 migration in a leaky fault, and thief zones at different depths at the Kimberlina site (California, USA) constitute the basis of the approach. The CO2 displacement is simulated using the TOUGH2 simulator applied to a detailed geological model of the site. The gravity responses to these CO2 plumes are simulated using forward modeling with sensors at ground surface and in vertical boreholes. Results of inversion on one scenario are also presented. The surface-based gravity responses obtained for the different leakage scenarios demonstrate that leakage can be detected at the surface in all the scenarios but the time to detection is highly variable (10 to 40 years) and dependent on the detection threshold considered. Borehole measurements of the vertical component of gravity provide excellent constrains in depth when they are located in proximity of the density anomaly associated with the presence of CO2, thus discriminating multiple leaks in different thief zones. Joint inversion of surface and borehole data can bring valuable information of the occurrence of leakages and their importance by providing a reasonable estimate of mass of displaced fluids. This study demonstrates the importance of combining multiphase flow simulations with gravity modeling in order to define if and when gravity monitoring would be applicable at a given storage site.

Time-lapse gravity monitoring, leak detection, CCS↗
DOE OSTI2023

Spatial and temporal variation in forest transpiration across a forested boreal peatland complex

Transpiration is a globally important component of evapotranspiration. Careful upscaling of transpiration from point measurements is thus crucial for quantifying water and energy fluxes. In spatially heterogeneous landscapes common across the boreal biome, upscaled transpiration estimates are difficult to determine due to variation in local environmental conditions (e.g., basal area, soil moisture, permafrost). Here, we sought to determine stand-level attributes that influence transpiration scalars for a forested boreal peatland complex consisting of sparsely treed wetlands and densely treed permafrost plateaus as land cover types. The objectives were to quantify spatial and temporal variability in stand-level transpiration, and to identify sources of uncertainty when scaling point measurements to the stand-level. Using heat ratio method sap flow sensors, we determined sap velocity for black spruce and tamarack for 2-week periods during peak growing season in 2013, 2017 and 2018. We found greater basal area, drier soils, and the presence of permafrost increased daily sap velocity in individual trees, suggesting that local environmental conditions are important in dictating sap velocity. When sap velocity was scaled to stand-level transpiration using gridded 20 × 20 m resolution data across the ~10 ha Scotty Creek ForestGEO plot, we observed significant differences in daily plot transpiration among years (0.17–0.30 mm), and across land cover types. Daily transpiration was lowest in grid-cells with sparsely treed wetlands compared to grid-cells with well-drained and densely treed permafrost plateaus, where daily transpiration reached 0.80 mm, or 30% of the daily evapotranspiration. When transpiration scalars (i.e., sap velocity) were not specific to the different land cover types (i.e., permafrost plateaus and wetlands), scaled stand-level transpiration was overestimated by 42%. To quantify the relative contribution of tree transpiration to ecosystem evapotranspiration, we recommend that sampling designs stratify across local environmental conditions to accurately represent variation associated with land cover types, especially with different hydrological functioning as encountered in rapidly thawing boreal peatland complexes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Phosphorus sorption and its environmental predictors across pantropical forest soils sampled over the past decade

Tropical forest productivity is frequently constrained by soil phosphorus (P) availability, yet global Land Surface Model (LSM), which are used to simulate ecosystem processes, still represent P cycling in tropical regions only in a limited way, largely because of scarce observational data. Phosphorus adsorption and desorption of dissolved inorganic P to and from soil minerals (hereafter termed sorption), is an important process for predicting how much P is available to plants. This dataset was created to improve predictions of soil P sorption in tropical soils by identifying the isotherm equation that best describes pantropical soils. It includes raw measurements of environmental variables, such as soil properties and climate, together with P sorption data collected from 40 forest soil pits from 9 Forest Global Earth Observatory (ForestGEO) sites across 7 tropical countries during 2018-2022. The data are organized by site, country, and continent. Each site may include several soil pits. For each pit, P sorption was measured across a range of soil P concentrations to build sorption isotherm curves, typically with about 6 to 8 measurements per curve. While sorbed P varies across these concentration levels, the other environmental variables remain constant at the plot level.

Aluminum oxide↗
DOE OSTI2022

Energy-Energy Correlators for Precision QCD

In this contribution to the Proceedings of the US Community Study on the Future of Particle Physics (Snowmass 2021) we review recent progress in the evaluation and application of the Energy-Energy Correlator (EEC) event shape observable in $e^+e^⁻$ annihilation, hadronic collisions, and deep inelastic scattering. The importance of EEC as a precision probe of the perturbative and non perturbative aspects of QCD dynamics is emphasized. It can be used to extract the strong coupling constant and to constrain TMD distribution functions. Closely related energy-correlation shape variables have also been used to tag boosted objects produced in high energy collisions. The opportunities to study EEC at the future Electron-Ion Collider are also highlighted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Cybersecurity Risk Profiles for Distributed Energy Resource Management Systems

Managing the digitalization of increasingly diversity energy resources is a complex challenge for energy systems planners and managers. As the penetration of solar photovoltaics (PV) and other distributed renewable energy resources (DERs) expands, distributed energy resource management systems (DERMS) will play an increasingly important role in managing, monitoring, and controlling DERs as electric systems before more distributed, interconnected, and networked. However, the cybersecurity implications of DERMS deployments are not well understood today. A lack of understanding around the cybersecurity implications of DERMS deployments and variability in the security posture of DERMS vendors, owners, and operators could introduce new security risks to evolving electric power systems. This paper describes cybersecurity attack scenarios on DERMS, identifies related cybersecurity standards and guidelines, reviews the security features of state-of-the-art DERMS solutions, and offers cybersecurity guidance for DERMS vendors, owners, and operators to protect DERMS' unique capabilities. Standardizing cybersecurity requirements for DERMS could help improve the security of DERMS integrations and improve innovations that are more secure by design. The cybersecurity guidance found in this paper is intended to offer a unified approach and lay the foundation for future standardization of DERMS cybersecurity to reduce risk to the solar industry and other renewable energy stakeholders when integrating these technologies with electric power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Permafrost Carbon: Progress on Understanding Stocks and Fluxes Across Northern Terrestrial Ecosystems

Significant progress in permafrost carbon science made over the past decades include the identification of vast permafrost carbon stocks, the development of new pan-Arctic permafrost maps, an increase in terrestrial measurement sites for CO 2 and methane fluxes, and important factors affecting carbon cycling, including vegetation changes, periods of soil freezing and thawing, wildfire, and other disturbance events. Process-based modeling studies now include key elements of permafrost carbon cycling and advances in statistical modeling and inverse modeling enhance understanding of permafrost region C budgets. By combining existing data syntheses and model outputs, the permafrost region is likely a wetland methane source and small terrestrial ecosystem CO 2 sink with lower net CO 2 uptake toward higher latitudes, excluding wildfire emissions. For 2002–2014, the strongest CO2 sink was located in western Canada (median: -52 g C m -2 y -1 ) and smallest sinks in Alaska, Canadian tundra, and Siberian tundra (medians: -5 to -9 g C m -2 y -1 ). Eurasian regions had the largest median wetland methane fluxes (16–18 g CH4 m -2 y -1 ). Quantifying the regional scale carbon balance remains challenging because of high spatial and temporal variability and relatively low density of observations. More accurate permafrost region carbon fluxes require: (a) the development of better maps characterizing wetlands and dynamics of vegetation and disturbances, including abrupt permafrost thaw; (b) the establishment of new year-round CO 2 and methane flux sites in underrepresented areas; and (c) improved models that better represent important permafrost carbon cycle dynamics, including non-growing season emissions and disturbance effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Redesigning capacity market to include flexibility via ramp constraints in high-renewable penetrated system

Capacity markets can co-exist alongside the energy and ancillary markets to ensure the medium-term and long-term supply adequacy by remunerating the generation resources for their availability. With the substantially increasing deployment of renewable generation, the system needs more flexibility to quickly mitigate the variability and uncertainty caused by the renewable generation. However, the present capacity market model does not differentiate the flexibility of generating units, so it might not give appropriate pricing signals to more flexible units that are usually more expensive. This is particularly important considering the increasing penetration levels of renewable generation on the electric grid, which increases the need for flexible units. This paper proposes a novel capacity market model considering flexibility requirement (FR) under the high penetration levels of renewable generation. Therefore, the proposed model can give the market-clearing price (MCP) for not only peak load generation capacity but also flexibility requirement. Thus, flexible units will tend to receive more economic incentives than non-flexible units. In the case studies, the profitability of different generation resources under the proposed capacity market model is analyzed and compared to the present capacity market model. The results show that the proposed method can maintain system reliability with regard to both peak load and flexibility requirement efficiently.

24 POWER TRANSMISSION AND DISTRIBUTION↗