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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 OSTI2026

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗
DOE OSTI2025

Inclusive electron scattering in the resonance region off a hydrogen target with CLAS12

Inclusive electron scattering cross sections off a hydrogen target at a beam energy of 10.6 GeV have been measured with data collected from the CLAS12 spectrometer at Jefferson Laboratory. These first absolute cross sections from CLAS12 cover a wide kinematic area in invariant mass 𝑊 of the final state hadrons from the pion threshold up to 2.5 GeV for each bin in virtual photon four-momentum transfer squared 𝑄 2 from 2.55 to 10.4GeV 2 owing to the large scattering angle acceptance of the CLAS12 detector. Comparison of the cross sections with the resonant contributions computed from the CLAS results on the nucleon resonance electroexcitation amplitudes has demonstrated a promising opportunity to extend the information on their 𝑄 2 evolution up to 10 GeV 2 . Together these results from CLAS and CLAS12 offer good prospects for probing the nucleon parton distributions at large fractional parton momenta 𝑥 for 𝑊<2.5 GeV, while covering the range of distances where the transition from the strongly coupled to the perturbative regimes is expected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Towards time-resolved MicroED grid preparation using mix-and-inject gas dynamic virtual nozzles

Recent progress in gas dynamic virtual nozzle (GDVN) technologies in combination with high-brilliance synchrotron and X-ray free-electron lasers (XFELs) has allowed the visualization of protein dynamics in crystallo by mixing macromolecular protein crystals with a substrate using tunable mixing times on the order of milliseconds to seconds prior to serial X-ray diffraction data collection. This has become the method of choice for high-resolution structure determination of intermediate states. However, such experiments require large counts of crystals of proper sizes for high-resolution data collection, and premium beam times for screening efforts. Cryogenic microcrystal electron diffraction (MicroED) represents a complementary technique that may be a more accessible avenue for time-resolved nanocrystallography compared with serial X-ray diffraction experiments. MicroED can produce full diffraction datasets from just a few submicrometre-thick crystals, and the approach is more readily accessible, requiring standard cryogenic transmission electron microscopy (TEM) equipment available at many universities and institutes. Cryogenic MicroED, like other forms of cryo-EM, begins with rapidly freezing biological material on electron microscopy grids. In the case of MicroED, micro- to nano-crystals (<500 nm thick) are deposited onto electron microscopy grids and plunge-frozen for subsequent electron diffraction data collection. Here, we have incorporated GDVN technology developed originally for XFEL experiments into the freezing process as a first step towards time-resolved studies. We describe the limited deposition efficiency of the model MicroED protein proteinase K on TEM grids using GDVNs, preceding sample vitrification and successful MicroED data collection. We discuss both the initial results from such experiments and the methodological challenges in developing this approach into a reliable workflow for millisecond-to-second time-resolved structural studies of macromolecules. Our results promise a strategy to deposit crystals on grids using GDVNs and determine high-resolution structures by MicroED, constituting a first step towards development of time-resolved MicroED experiments.

MicroED↗
DOE OSTI2020

Formation of wide-blocky calcite veins by extreme growth competition

Liassic limestones on the coast of Somerset in the UK contain dense arrays of calcite microveins with a common, but poorly understood microstructure, characterized by laterally wide crystals that form bridges across the vein. We investigated the mechanisms of formation and evolution of these ‘wide-blocky’ vein microstructures using a combination of high-resolution analytical methods, including virtual petrography, optical cathodoluminescence and scanning electron microscopy techniques (e.g. energy-dispersive X-ray spectrometry, back-scattered electron imaging, cathodoluminescence and electron back-scattered diffraction), laboratory experiments and multiphase field modelling. Our results indicate that the studied veins formed in open, fluid-filled fractures, each in a single opening and sealing episode. As shown by the optical and electron back-scattered diffraction images, the vein crystals grew epitaxially on grains of the wall rock and we hypothesize that their growth rates differed depending on whether the crystals were on a wall rock grain substrate that fractured intergranularly (slow growth rates) or transgranularly (rapid growth rates). Our multiphase field models support this hypothesis, showing that wide, blocky crystals only form where there are significant differences in the growth rate and are dependent on the type of seed grain. These results provide strong evidence for extreme growth competition, a process that we propose controls vein-filling in many micritic carbonate reservoirs, as well as demonstrate that the characteristics of the fracture wall can affect the filling processes in syntaxial veins. Supplementary material: The description and images of the studied thin sections are available at https://doi.org/10.6084/m9.figshare.c.5172371 . High-resolution optical microscopy mosaics (under plane-polarized- and crossed polarized light) of the thin section collection in PetroScan file format are available on request from the authors.

Geology↗
DOE OSTI2021

Report on the Second MPEX User Research Forum

The Material Plasma Exposure eXperiment (MPEX) User Research Forum (MURF), a 2 day workshop, was held virtually on September 13–14, 2021, to seek community input for MPEX, a new high-power linear plasma device that is currently being built at Oak Ridge National Laboratory (ORNL). This was the second MURF workshop. The first MURF workshop was held in October 2019 in La Jolla, California, and focused exclusively on the definition of the surface analysis station for MPEX. MPEX is designed to address crucial R&D gaps in plasma material interactions (PMI) for future fusion reactors. The MPEX plasma source and heating systems will allow plasma exposures of plasma-facing materials and components to prototype fusion reactor divertor plasma conditions. The MPEX design accommodates the introduction of previously neutron-irradiated materials for fusion reactor-relevant plasma exposures. This capability will be unique worldwide. The US fusion program has advocated for such a device in numerous community reports in recent years, and now ORNL is building this new device. MPEX is a Major Item of Equipment project executed by the US Department of Energy’s Office of Science Fusion Energy Sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Algorithms for structural natural-frequency design

The algorithms used in the Jet Propulsion Laboratory (JPL) Iterative Design of Antenna Structures (IDEAS) program are furnished. The algorithms are based upon the operational research method of optimality criteria and the structural analysis method of virtual work. Examples of the natural frequency constrained design of an antenna tripod structure are included.

Levy, R.↗
NASA NTRS2004

SDM Virtualness Project

In the summer of 2001, NASA and Ford Motor Company co-sponsored a research project aimed at improving the education process and application of lessons learned through distant education. The System Design & Management Program (SDM) was used as a laboratory for improving distance learning capabilities. The research project was a follow up to previous research on globally dispersed teams.

Lim, Christopher Yit-Seong↗
DOE OSTI2020

Challenges for and Pathways Toward Solid-State Batteries

Solid-state batteries utilizing lithium metal anodes have the potential to enable batteries with a specific energy of >500 Wh/kg and an energy density of >1,500 Wh/L for thousands of cycles. When optimized they will improve the energy efficiency, operating temperature range, sustainability, and safety at a lower cost compared to projections for advanced Li-ion batteries. This improved performance is critical for the widespread adoption of electric vehicles and may enable future applications such as electric aviation. Expectations for solid-state batteries are high, there are significant materials and processing challenges that need to be overcome. Some of these challenges are well known; others are more subtle and are just becoming known. The challenges and their solutions must be clearly identified to realize high-energy solid-state Li metal batteries. In the United States, the U.S. Department of Energy (DOE) funds the majority of energy storage research and development, including solid state battery research. Web of Science publication analysis shows that worldwide DOE is second largest funder. Work on solid state batteries is distributed across different arms of DOE and is coordinated at headquarters to ensure a broad national portfolio for advanced batteries, including lithium batteries and solid-state battery devices. We note that university and national laboratory researchers in the US with a long-standing interest in solid state batteries is a small, integrated community with recognized impact for publications, patents and startup companies. The opportunity for this group to engage for research with international colleagues is growing, fostered by periodic bilateral meetings supported by DOE and by the recent joint US German research program for lithium battery interface studies. These are valuable opportunities to speed solid-state battery development. The ORNL led virtual workshop, overviewed here, confirms the community’s shared vision of the exciting advances, opportunities, and challenges. Further, we are seeing that this workshop has spawned several new informal collaborations and draft proposals. This encourages us to propose future discussion. On May 11, 2020, Oak Ridge National Laboratory (ORNL) hosted a 6-hour, on-line national workshop to discuss recent advances and most the prominent obstacles to realizing solid-state Li metal batteries. The workshop included more than 30+ experts from national laboratories, universities, and companies, all of whom have worked on solid-state batteries for multiple years. The participants shared recent advances, many not yet in print, illustrating that the community has gained significant new insights for solid-state Li battery materials over the last 5 years. In this report, the major outcomes of the workshop are organized to identify the gaps in our scientific knowledge for four core materials science areas: (1) Li metal anodes, (2) the solid electrolyte in contact with Li metal, (3) active cathode materials and solid-state composite cathodes, and (4) solid electrolytes. Illustrative examples and discussions are reported with the more comprehensive issues in the report. Discussion of additional challenges related to processing of solid-state battery materials and to the designs and architectures for mechanically robust, long-lived batteries received less attention due to time constraints. These are good themes for deeper discussion at a follow-on workshop, where a complete list of critical research topics can be identified.

25 ENERGY STORAGE↗
DOE OSTI2020

Virtual Metering for Monitoring Building Energy Consumption

The United States Department of Energy (DOE) has standard metering requirements of commercial buildings for optimizing energy performance. The guiding principles are to continuously track and optimize energy performance and install building-level meters for electricity, natural gas, and steam. Some buildings at Los Alamos National Laboratory (LANL) have physical submeters monitoring their energy consumption, but these meters have proven to be unreliable. And, in most cases, replacing them has proven to be a slow process. Installing new submeters also requires a temporary lockout of the circuit on which they are being installed. Many buildings at LANL contain laboratories with ongoing experiments or data centers, which makes an equipment power outage nearly impossible to plan. This inability to plan power outages results in long-term submeter failures. Although most submeters are eventually replaced, failures lead to missing consumption data for some unpredictable, extended time. A building automation system (BAS) is a system that provides control and monitoring on a building to maintain the operational performance of the building and occupancy comfort. Many buildings at LANL currently have a BAS, and all new renovations and installs will include installing a BAS if one does not already exist. The intended purpose for a BAS is primarily to monitor the health and efficiency of a building; however, it is also possible to calculate equipment power and energy consumption using BAS information. This project aims to use virtual meters to monitor building energy consumption as a cost-effective and minimally labor-intensive alternative to installing physical submeters. The fault detection and diagnostics tool, SkySpark, provides a centralized database for all the data from the various BAS that are active at LANL. This data includes the information that is needed to create virtual meters for heating, ventilating, and air conditioning (HVAC) systems in most buildings, including heating and cooling loads. 9 This report begins with a detailed summary of the project, including the reasoning, procedure, and results. The specific processes of creating the various virtual meters are then identified. Then the limitations are discussed. And, lastly, the results and future potential are presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2020

Integration Test and Evaluation (IT&E) Flight Test Series 6 Live Virtual Constructive - Distributed Environment (LVC-DE) Test Report

The goals of the Unmanned Aircraft Systems (UAS) Integration in the National Airspace System (NAS) (also UAS-NAS) Project are to reduce the barriers for UAS access and its integration into the NAS. The UAS-NAS project and industry stakeholders conducted a series of flight tests integrating technologies from the Modeling & Simulation (M&S), Human Systems Integration (HSI), and Communication and Control (C2), and Integration, Test & Evaluation (IT&E) research areas. The last of the flight test series, Flight Test Series 6 (FT6) was conducted in late 2019 and focused on evaluating the interaction of the airborne non-cooperative surveillance system and the Detect and Avoid (DAA) technology. The DAA system generated conflict alert and guidance for pilots using a Research Ground Control System (RGCS) to avoid intruder aircraft. The conflict alerting and guidance information was presented on the RGCS’s display using symbology developed by the human factors team. The objective of FT6 was to investigate the interoperability of Low Size, Weight, and Power (Low SWaP) sensors with the DAA alerting, guidance, and display requirements. To support this goal, the distributed test environments (DTE) were developed at Ames Research Center (ARC) and Armstrong Flight Research Center (AFRC) and securely linked over a Virtual Private Network (VPN). These environments took advantage of existing Live Virtual Constructive (LVC) technologies to support research observation at both Centers with the insertion of live UAS and manned intruder aircraft into a simulated NAS environment with Air Traffic Control (ATC) and constructive manned aircraft. The experiment was distributed between AFRC flight operations and research facilities and the Distributed Simulation Research Laboratory (DSRL) and Software Development Laboratory (SDL) in building N243 at ARC. The Air Traffic Controller and pseudo pilots operated from the DSRL and SDL, respectively, using the Multi-Aircraft Control System (MACS). The test subject and researchers operated from the Research Ground Control Station (RGCS) at AFRC using the Vigilant Spirit Control Station (VSCS) and associated DAA software and displays. Flight Operation for the unmanned aircraft (UA) and manned intruder traffic was conducted at AFRC. Virtual traffic was managed by ARC. Voice distribution was accomplished using a combination of disparate communication systems at ARC and AFRC. The purpose of this document is to record the development, design, and execution of activities in support of the FT6 efforts from the perspective of the ARC IT&E team. Furthermore, the Armstrong IT&E team has published a thorough FT6 Test Report, with emphasis on flight test support, facilities and vehicle development; this report complements the Armstrong report. Analysis of collected FT6 data will be conducted and reported by the M&S and HSI teams and will be published in separate reports.

UAS-NAS↗
DOE OSTI2025

Geographically Distributed Co-Simulation for the Interplay of Integrated Energy Systems and Power Grid

The increased penetration of renewable generation induces unbalanced demand-supply on a power grid, while integrated energy systems (IES) can provide high part-load efficiency and high flexibility to support grid resilience. To study the transients and improve dynamic operability, it’s important to investigate the interplay between IES and power grid concurrently using real-time co-simulation approaches. In this presentation, we showed the previous co-simulation test between NETL and INL and discussed how this co-simulation can be beneficial for both IES and power grid research. In addition, we gave an overview about the SuperLab2.0 project, which was a federated national platform to address future power grid challenges. (Virtual presentation to the MILLENNIUM CLEAN and SUSTAINABLE POWER workshop 2025).

Co-simulation↗
DOE OSTI2025

The Principle of Maximum Conformality Correctly Resolves the Renormalization-Scheme-Dependence Problem

In this paper, we clarify a serious misinterpretation and consequent misuse of the Principle of Maximum Conformality (PMC), which also can serve as a mini-review of PMC. In a recently published article, P. M. Stevenson has claimed that “the PMC is ineffective and does nothing to resolve the renormalization-scheme-dependence problem”, concluding incorrectly that the success of PMC predictions is due to the PMC being a “laborious, ad hoc, and back-door” version of the Principle of Minimal Sensitivity (PMS). We show that such conclusions are incorrect, deriving from a misinterpretation of the PMC and an overestimation of the applicability of the PMS. The purpose of the PMC is to achieve precise fixed-order pQCD predictions, free from conventional renormalization schemes and scale ambiguities. We demonstrate that the PMC predictions satisfy all the self-consistency conditions of the renormalization group and standard renormalization-group invariance; the PMC predictions are thus independent of any initial choice of renormalization scheme and scale. The scheme independence of the PMC is also ensured by commensurate scale relations, which relate different observables to each other. Moreover, in the Abelian limit, the PMC dovetails into the well-known Gell-Mann–Low framework, a method universally revered for its precision in QED calculations. Due to the elimination of factorially divergent renormalon terms, the PMC series not only attains a convergence behavior far superior to that of its conventional counterparts but also deftly curtails any residual scale dependence caused by the unknown higher-order terms. This refined convergence, coupled with its robust suppression of residual uncertainties, furnishes a sound and reliable foundation for estimating the contributions from unknown higher-order terms. Anchored in the bedrock of standard renormalization-group invariance, the PMC simultaneously eradicates the factorial divergences and eliminates superfluous systematic errors, which inversely provides a good foundation for achieving high-precision pQCD predictions. Consequently, owing to its rigorous theoretical underpinnings, the PMC is eminently applicable to virtually all high-energy hadronic processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Geothermal Power Systems Analysis: Outcome of Industry Stakeholders Workshop: Preprint

Geothermal cost and performance evaluation implemented via technoeconomic assessment (TEA) modeling is critical for the Department of Energy (DOE) and other geothermal industry stakeholders in assessing the current state of geothermal technologies and to identify existing hurdles to commercially viable geothermal development. The Geothermal Electricity Technology Evaluation Model (GETEM) is a major TEA tool used in estimating the economic feasibility and levelized cost of energy (LCOE) of conventional hydrothermal systems and enhanced geothermal systems (EGS). Since 2021, GETEM has been transitioning from an intricate spreadsheet model to a user-friendly tool within the System Advisor Model (SAM) developed by the National Renewable Energy Laboratory (NREL). Apart from enabling an expanded visibility of the geothermal model among other renewable resources, having GETEM in SAM has the advantage of simulation automation, better usability, updates tracking, active user inputs/feedback, and extended financial modeling. GETEM is used in developing supply curves for the Annual Technology Baseline (ATB). The ATB data are inputs to the Renewable Energy Potential (reV) and the Regional Energy Deployment System (ReEDS) models. The geothermal module in NREL’s reV model assesses the geothermal energy potential in the conterminous United States by defining the geospatial intersection of geothermal resources with existing grid infrastructure within the constraint of land use characteristics. The ReEDS model is a capacity expansion model used for simulating the long-term build-out and operation of the US generation and transmission system based on current energy costs and policies. To ensure enhanced representation of current industry trends in our model transitions and development, we organized a two-day virtual workshop to elicit geothermal industry stakeholder input and recommendations on our current approaches and assumptions on technoeconomic, resource assessment, and deployment scenarios modeling of geothermal technologies. Participants included developers, operators, investors, regulatory agencies, system modelers, national laboratory researchers, consultants, and other stakeholders. In this workshop, we gained stakeholder insights on current geothermal plant performance (i.e., capacity factors), updated drilling costs and learning curves, and next generation technologies such as closed loop and superhot rock geothermal. Other outcomes from this workshop and its impact on future geothermal development feasibility, resource availability, and capacity expansion studies are compiled and discussed.

Annual Technology Baseline↗
DOE OSTI2025

Virtual element approximations of the time-fractional nonlinear convection-diffusion equation on polygonal meshes

We extend the Virtual Element Method to a two-dimensional unsteady nonlinear convection-diffusion equation characterized by a fractional-order derivative with respect to the time variable. Our methodology is based on three fundamental technical components: a fractional version of the Grunwald-Letnikov approximation, discrete maximal regularity, and the regularity theory associated with non-linearity. We prove the method's well-posedness, i.e., the approximate solution's existence and uniqueness to the time-fractional convection-diffusion equation with a Lipschitz nonlinear source term. The fully discrete scheme inherently maintains stability and consistency by leveraging the discrete maximal regularity and the energy projection operator. The convergence in the L 2 -norm and H 1 -norm to various mesh configurations is validated by numerical results, underlining the practical effectiveness of the proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

PV Rooftop Database for Puerto Rico (PVRDB-PR)

The National Renewable Energy Laboratory's (NREL) PV Rooftop Database for Puerto Rico (PVRDB-PR) is a lidar-derived, geospatially-resolved dataset of suitable roof surfaces and their PV technical potential for virtually all buildings in Puerto Rico. The dataset can be downloaded at the AWS S3 explorer page. The GitHub documentation page provides a description of the dataset with methods and assumptions. The Puerto Rico Solar-For-All dataset provides Census Tract level estimates of residential low-to-moderate income (LMI) PV rooftop technical potential as well as solar electric bill savings potential for LMI communities at the municipality level.

Array↗
NASA NTRS1984

Studies of extreme-ultraviolet emission from Rydberg series of H2 by electron impact

Calibrated laboratory measurements of H2 bands in the 70-170-nm region using crossed neutral and electron beams have allowed the estimation of the cross sections for H2 bands which account for virtually all of the H2 EUV band emission. It is found, in general, that the internal population structure of the directly excited EUV band systems, B-X, B'-X, C-X, D-X, and D'-X, is modeled accurately by theoretical collision strengths. Moreover, the analysis of the measurements indicates that the same constant factor at a given electron energy at or above 100 eV, relates the theoretical oscillator strengths of the systems to the cross sections to within about 15 percent. The higher-Rydberg series band systems measured have been found to be a significant factor in the analysis of EUV planetary spectra. The prominence of the E,F-B contribution at low electron impact energies is also of astrophysical importance and further work is recommended to better define the excitation parameters of the E,F system.

Ajello, J. M.↗
DOE OSTI2021

The 2021 Annual CSEWG Meeting at Nuclear Data Week(s)

From November 15-19, 2021, CSEWG held its annual meeting during Brookhaven National Laboratory’s Nuclear Data Week(s)1. The combined event was held via zoom (due to COVID travel restrictions) and there were 175 registered attendees. This was CSEWG’s 3rd fully virtual meeting and, by all accounts, it was a success. The timetable and talks are available at https://indico.bnl.gov/event/13121/overview for registered participants. This meeting began with the welcoming of the new ENDF Library Manager, Gustavo Nobre, the announcement that ENDF/B-VIII.1’s release will be delayed until February 2024 due to COVID induced delays, and the adoption of a draft Code of Conduct. This last point is notable since CSEWG is known for its lively physics and engineering discussions. However, as professionals, we must endeavor to keep our discussions civil, collegial, and inclusive.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Immersive Analytics in Critical Spatial Domains: From Materials to Energy Systems

Immersive analytics (IA) leverages virtual reality, augmented reality, and mixed reality to transform how users interact with complex datasets across domains such as science, industry, and education. These immersive technologies offer spatial and multimodal environments that foster intuitive exploration, but they also introduce challenges related to cognitive load, interface design, and system performance. Here, this article presents a comprehensive review of visualization techniques, interaction models, and multimodal inputs utilized in IA. Drawing on case studies in scientific visualization, industrial training, and educational communication, we examine both the potential and limitations of current systems. Finally, we propose future research directions, focusing on real‐time collaboration, adaptive user interfaces, and scalable data exploration strategies to advance the field.

99 - GENERAL AND MISCELLANEOUS↗