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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Identifying the Catalytic Active Site for Propylene Metathesis by Supported ReO x Catalysts

A series of supported ReO x catalysts were investigated that allowed identifying the unique surface anchoring sites on oxide supports responsible for activating the surface ReO 4 sites for propylene metathesis (the catalytic active site). The catalysts were synthesized by incipient-wetness impregnation of aqueous HReO 4 onto the oxide supports (Al 2 O 3 , ZrO 2 , TiO 2 , SiO 2 and CeO 2 ), characterized under dehydrated and propylene metathesis reaction conditions with in situ spectroscopy (Raman, DRIFTS, UV-Vis and NAP-XPS), and chemically probed (CH 3 CH=CH 2 -TPSR, CH 2 =CH 2 /CH 3 CH=CHCH 3 titration and steady-state self-metathesis of propylene to ethylene and 2-butene). The initially calcined supported rhenia species anchor as isolated surface Re 7+ O 4 sites on the oxide supports by reacting with the surface hydroxyls (terminal S-OH, bridged S-OH-S and tricoordinated S 3 -OH) of the oxide supports. The specific oxide support was found to control the number of activated sites (Al 2 O 3 >> ZrO 2 > CeO 2 > TiO 2 > SiO 2 ) and propylene metathesis activity (Al 2 O 3 >> ZrO 2 >> TiO 2 ~ CeO 2 ~ SiO 2 ) revealing that the oxide support action is a potent ligand for the surface ReO x sites. The activation and specific activity of the surface ReO x sites depend on several factors (nature of surface hydroxyls (S 3 -OH > S-OH-S > S-OH), coordination of the oxide support surface cation (ZrO 7 , AlO 6 , CeO 4 ) and electronegativity of the oxide support cation (SiO 2 > Al 2 O 3 > TiO 2 > ZrO 2 > CeO 2 ). No relationships exist between olefin metathesis activity and acid strength of surface Lewis and Brønsted sites. Here, prior studies primarily focused on supported ReO x /Al 2 O 3 and the lack of examination of non-Al 2 O 3 supported rhenia catalysts precluded comparison between efficient and inefficient olefin metathesis catalysts, which prevented identifying the catalytic active site for olefin metathesis by supported ReO x catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Shaping the FutureWorkforce: Challenges and Lessons Learned in HPC Education from National Labs and Computing Centers

Workforce training at national laboratories and computing centers is essential and typically falls into two categories: foundational training for newcomers and advanced training for experienced users. Foundational topics—such as version control, build systems, and basic HPC usage—are largely transferable across institutions, while cluster-specific training varies due to differences in hardware, job schedulers, and local workflows. Training on emerging technologies is split between hardware-specific content and broadly applicable programming paradigms. Here, to reduce redundancy and increase impact, national labs, computing centers, and vendors are collaborating through initiatives like the HPC Training Working Group to share best practices, co-develop materials, and broaden outreach. These coordinated efforts aim to make HPC training more accessible, scalable, and consistent across the community.

HPC↗
DOE OSTI2023

Summary of Technical Peer Review on the Risk Assessment Framework proposed in Report INL/RPT-22-68656 for Digital Instrumentation and Control Systems

This report summarizes the peer review activities initiated by Idaho National Laboratory (INL) during fiscal year (FY) 2023 for the evaluation and improvement of the methodology developed under the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, digital instrumentation and control (DI&C) risk assessment project. In FY 2019, the RISA Pathway initiated a project to develop a risk assessment strategy for delivering a technical basis to support effective and secure DI&C technologies for digital upgrades/designs. A framework was proposed for this strategy, which aims to (1) provide a best-estimate, risk-informed capability to quantitatively and accurately estimate the risk impact of plant modernization, considering the introduction of high safety-significant safety-related (HSSSR) DI&C systems, (2) support and supplement existing risk-informed DI&C design guides by providing quantitative risk information and evidence, (3) offer a capability of design architecture evaluation of various DI&C systems, (4) assure the long-term safety and reliability of HSSSR DI&C systems, and (5) reduce uncertainty in costs and support integration of DI&C systems in the plant. The R&D efforts of this project from FY 2019 through FY 2022 were focused on methodology improvement and demonstration of the proposed framework for the risk assessment and design optimization of safety-critical DI&C systems. Collaborations with the nuclear industry have been initiated to support the reliability and risk assessment of their DI&C systems by using the proposed framework. In FY 2023, the framework has reached to a point for a technical peer review and obtain stakeholder feedback. This peer review activity includes coordination of the reviews performed by a group of industry stakeholders, documentation of the peer review suggestions, providing resolutions and responses to the peer review comments. The objective of this technical peer review is to obtain representative feedback on the proposed framework to improve the technical qualities of its methodology and readiness for deployment to the industry. Feedback may identify potential areas for improvement and further development. The Subject Matter experts were invited to review the latest project report documenting the methodology developed in the project and provide evaluations of the technical qualities of the proposed framework and relevant methods. The reviewed project report is “An Integrated Framework for Risk Assessment of High Safety-significant Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants: Methodology and Demonstration” INL/RPT-22-68656 (short as “INL/RPT-22-68656” in this report). This peer review report documents the technical questions provided for technical peer review and introduces the technical peer reviewers from the stakeholders including nuclear utilities, regulators, and universities. Comments from technical peer reviewers and the resolutions and responses to these comments are outlined. Insights and lessons learned from the technical peer review are summarized in conclusions and future work. The primary audience of this report are DI&C designers, engineers, and probabilistic risk assessment (PRA) practitioners. This includes stakeholders, such as the nuclear utilities and regulators who consider the deployment and upgrade of DI&C systems, DI&C software developers and reviewers, and cybersecurity specialists.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

A Cooperative Game Theory-based Approach to Under-frequency Load Shedding Control

This paper proposes a cooperative game theory-based under-frequency load shedding (UFLS) approach for frequency stability and control in power systems. UFLS is a crucial factor for frequency stability and control especially in power grids with high penetration of renewable energy sources and restructured power systems. Conventional UFLS methods, most of which are off-line, usually shed fixed amounts of predetermined loads based on a predetermined schedule which can lead to over or under curtailment of load. This paper presents a co-operative game theory-based two-stage strategy to effectively and precisely determine locations and amounts of loads to be shed for UFLS control. In the first stage, the total amount of loads to be shed, also referred to as deficit in generation or the disturbance power, is computed using the initial rate of change of frequency (ROCOF) referred to the equivalent inertial center. In the second stage, the Shapley value, one of the solution concepts of cooperative game theory, is used to determine load shedding amounts and locations. The proposed method is implemented on the reduced 9-bus 3-machine Western Electricity Coordinating Council (WECC) system and simulated on Real-time Digital Simulators (RTDS). The results show that the proposed UFLS approach can effectively return the system to normal state after disturbances.

42 ENGINEERING↗
DOE OSTI2024

Impact of Variable Perpendicular Transport Coefficients in WEST Simulations Using SolEdge-HDG

Plasma–wall interaction is one of the key research topics on the way to controlled fusion. To study the best operational designs with reduced heat and particle fluxes onto tokamak plasma facing components (PFCs) comprehensive plasma simulations are required. A recent implementation of a hybridized discontinuous Galerkin scheme into a new version of SolEdge code has the advantage of using magnetic equilibrium-free mesh. This allows us to conduct pioneering 2-D transport simulations of a full discharge in the WEST tokamak. In this work, we implemented plasma transport coefficients as functions of coordinate in the poloidal plane and neutral diffusion as a function of neutral mean free path. Moreover, the perpendicular convection flux terms were added to the code. Using the new features, a few test cases were investigated. Finally, the influence of nonconstant transport coefficients on the simulated particle and heat fluxes onto the WEST tokamak PFCs are demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Probing Ultrafast Electron (De)localization Dynamics in Mixed Valence Complexes Using Femtosecond X-ray Spectroscopy (Final Report)

The central goal of this proposal was to directly visualize and quantify how electronic correlations, vibronic couplings, and local solute-solvent interactions control intramolecular electron motion on the femtosecond time scale. The proposed research program focused on solvated Ruthenium (Ru) based mixed-valence complexes, a prototypical class of transition-metal complexes, which are of significant interest for their potential applications in photochemical energy conversion. Electron movements following photochemical excitation are closely coupled with atomic/vibrational and solvent motion. To disentangle these various components requires tools designed to directly probe electron correlations and vibronic coupling (coherently coupled motions of electronic and vibrational coordinates) on the timescale of electron motion in the solution phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Operation of Dual-T-Type Modular Multilevel Converter for Uninterrupted Power Supply Under Bridge Failures

Dual-T-type modular multilevel converter (DTMMC) is an alternative to the existing uninterrupted power supply (UPS) due to its advantage in flexible leg reusing, multiple power ports, and high operating efficiency. Here, in this article, a DTMMC-UPS, which has series configurations on both input/output ac sides, obtains high-voltage grid/load accessing interfaces is presented. In the described system, the fact that copies of T-type legs are employed makes semiconductor failure common to happen. Moreover, both the coupling between rectifier and inverter conversions and the confliction between intercell and inner-cell voltage balancing make fault-tolerant control a tough issue. In this article, the switch fault types are first clarified and diagnosed by the different impacts on normal operation. An improved voltage vector modulation is then deduced to facilitate the planning of proper primary switching patterns, to achieve rectifier side normal operation. The secondary alternated level-shifted pulsed-width modulation (LS-PWM) is also modified to achieve inverter side normal operation. The experiment results are supplied to verify the validity of the modulation-coordinated fault toleration strategy.

42 ENGINEERING↗
DOE OSTI2024

Upper-air soundings collected during the CROCUS Urban Canyons 2024 campaign in Chicago, Illinois USA

Funded by the Department of Energy’s Office of Science, Biological and Environmental Research program, Community Research on Climate and Urban Science (CROCUS) studies urban climate change and the impact it has on communities, with particular focus on disinvested, under-resourced communities. This information leads to new insights on urban climate challenges and informs future actions for mitigating and adapting to climate change at the street, neighborhood and regional levels.As part of the CROCUS effort, the Urban Canyons 2024 project was undertaken to study conditions at unprecedented detail over various neighborhoods in Chicago, Illinois. This dataset consists of upper air soundings that were collected as part of this effort. Soundings were launched during two intensive observing periods, IOP1 occurred on 22-23 July 2024, while IOP2 occurred on 27-28 July 2024. For IOP1, soundings were launched at coordinated times from three sites, Shedd Aquarium in Downtown Chicago, Abizu Campus High School in Humboldt Park, and Gary Comer Youth Center in West Woodlawn. For IOP2, the Gary Comer site was replaced by a neighborhood site in West Woodlawn, Chicago. The Abizu Campos site was operated by Valparaiso University and used iMET-4 rawinsondes, the other sites were operated by the University of Illinois Urbana-Champaign and used GRAW DFM-19 sondes.This dataset contains netCDF files containing quality-controlled temperature, dewpoint, geopotential height, pressure, and vector wind measurements at 1 second intervals following launch. These files are readable by the open-source netCDF software libraries available in many software packages (i.e., python, R, fortran, C++, etc.). The dataset also contains quicklook plots of each launch on a skew-T log-p thermodynamic diagram. These are in png format viewable by most web browsers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Visual feedback and guided balance training in an immersive virtual reality environment for lower extremity rehabilitation

Balance training is essential for physical rehabilitation procedures, as it can improve functional mobility and enhance cognitive coordination. However, conventional balance training methods may have limitations in terms of motivation, real-time objective feedback, and personalization, which a virtual reality (VR) setup may provide a better alternative. In this work, we present an immersive VR training environment for lower extremity balance rehabilitation with real-time guidance and feedback. The VR training environment immerses the user in a 3D ice rink model where a virtual coach (agent) leads them through a series of balance poses, and the user controls a trainee avatar with their own movements. Here we developed two coaching styles: positive-reinforcement and autonomous-supportive, and two viewpoints of the trainee avatar: first-person and third-person. The proposed environment was evaluated in a user study with healthy, non-clinical participants (n = 16, 24.4 ± 5.7 years old, 9 females). Our results show that participants showed stronger performance in the positive-reinforcement style compared to the autonomous-supportive style. Additionally, in the third-person viewpoint, the participants exhibited more stability in the positive-reinforcement style compared to the autonomous-supportive style. For viewpoint, participants exhibited stronger performance in the first-person viewpoint compared to third-person in the autonomous-supportive style, while they were comparable in the positive-reinforcement style. We observed no significant effects on the foot height and number of mistakes. Furthermore, we report the analysis of user performance with balance training poses and subjective measures based on questionnaires to assess the user experience, usability, and task load. The proposed VR balance training could offer an interactive, adaptive, and engaging environment and open new potential research directions for lower extremity rehabilitation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Data initiatives for ocean-driven melt of Antarctic ice shelves

Ocean-driven melt of Antarctic ice shelves is an important control on mass loss from the ice sheet, but is complex to study due to significant variability in melt rates both spatially and temporally. Here we assess the strengths and weakness of satellite and field-based observations as tools for testing models of ice-shelf melt. We discuss how the complementary use of field, satellite and model data can be a powerful but underutilised tool for studying melt processes. Finally, we identify some community initiatives working to collate and publish coordinated melt rate datasets, which can be used in future for validating satellite-derived maps of melt and evaluating processes in numerical simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Discovering methylated DNA motifs in bacterial nanopore sequencing data with MIJAMP

Abstract Bacterial DNA methylation is involved in diverse cellular functions, including modulation of gene expression, DNA repair, and restriction–modification systems for defense against viruses and other foreign DNA. Restriction systems hinder efforts to engineer organisms to produce fuels and chemicals from waste and renewable feedstocks by degrading DNA during transformation. Methylome analysis allows identification of motifs within a bacterial chromosome that may be targeted by native restriction enzymes. Further expression of the corresponding methyltransferases in Escherichia coli allows plasmid DNA to be protected from restriction in the target organism, thereby drastically enhancing transformation efficiency. Nanopore sequencing can detect methylated bases, but software is needed to transform modified base coordinates into methylated motifs. Here, we develop MIJAMP (MIJAMP Is Just A MethylBED Parser), a software package that was developed to discover methylated motifs from the output of ONT’s Modkit or other data in the methylBED format. MIJAMP employs a human-driven refinement strategy that empirically validates all motifs against genome-wide methylation data, thus eliminating incorrect motifs. MIJAMP also reports methylation data on specific, user-defined motifs. Using MIJAMP, we determined the methylated motifs both in a control strain (wild-type E. coli) and in Synecococcus sp. strain PCC7002, laying the foundation for improved transformation in this organism. MIJAMP is available at https://code.ornl.gov/alexander-public/mijamp/. One Sentence Summary: Here we describe software written to discover DNA methylation motifs from nanopore sequencing data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The quantum evolutions of the diffractive transverse-momentum dependent gluon distribution

Using the Colour Glass Condensate description of electron-nucleus collisions at high energy, we study the diffractive production of a pair of jets with transverse momenta much larger than the nuclear saturation momentum Q s . At leading order in the QCD coupling, the di-jet cross-section exhibits transverse-momentum dependent (TMD) factorisation, with a gluon diffractive TMD distribution (DTMD) which is controlled by gluon saturation and describes the transverse-momentum imbalance between the produced jets. The next-to-leading corrections generate the various quantum evolutions of the diffractive gluon distribution. We focus on the Collins-Soper-Sterman (CSS) evolution which describes the change in the gluon DTMD when increasing the “hard scale” (the typical transverse momentum of the di-jets). We consider two different representations for this equation, one in transverse-momentum space, the other one in transverse-coordinate space. They are not fully equivalent with each other (despite being related by a Fourier transform) because of the respective boundary conditions. These conditions encode the essential physics of gluon saturation together with the effects of two other types of quantum evolution: the BK/JIMWLK evolution over the rapidity gap (“inside the Pomeron”) and the DGLAP evolution outside the rapidity gap (“within the diffractive system”). We demonstrate that, due to gluon saturation, one can compute both the boundary conditions and the CSS solutions mostly from first principles, without the need for a non-perturbative Sudakov. We numerically find a good agreement between the CSS solutions in the two aforementioned representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Compartmentalization and Photo-Regulating Pathways for Incompatible Tandem Catalysis

This contribution describes an advanced compartmentalized micellar nanoreactor that possesses a reversible photoresponsive feature and its application towards photo-regulating reaction pathways for incompatible tandem catalysis under aqueous conditions. The smart nanoreactor is based on multi-functional amphiphilic poly(2-oxazoline)s and covalently crosslinked with spiropyran upon micelle formation in water. It responds to light irradiation in a wavelength-selective manner switching its morphology as confirmed by dynamic light scattering and cryo-transition electron microscopy. The compartmental structure renders distinct nanoconfinements for two incompatible enantioselective transformations: a rhodium-diene complex-catalyzed asymmetric 1,4-addition occurs in the hydrophilic corona while a Rh-TsDPEN-catalyzed asymmetric transfer hydrogenation proceeds in the hydrophobic core. Control experiments and kinetic studies showed that the gated behavior induced by the photo-triggered reversible spiropyran to merocyanine transition in the cross-linking layer is key to discriminate among substrates/reagents during the catalysis. Here, the smart nanoreactor realized photo-regulation to direct the reaction pathway to give a multi-chiral product with high conversions and perfect enantioselectivities in aqueous media. Our SCM catalytic system, on a basic level, mimics the concepts of compartmentalization and responsiveness Nature uses to coordinate thousands of incompatible chemical transformations into streamlined metabolic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The impact of second coordination sphere functional group extension on product selectivity for manganese bipyridyl CO 2 reduction electrocatalysts

Utilizing the well established manganese bipyridyl class of homogeneous electrocatalyst, four new ligands are studied to probe the influence of distal, outer coordination sphere, H-bonding and steric effects on product selectivity for proton-coupled electrocatalytic CO 2 reduction. The presence of a simple acetate functional group in the second coordination sphere provides a high selectivy for CO 2 -to-CO conversion irrespective of proton source (H 2 O vs. PhOH) or applied potential. The o-(methoxybenzoate)phenyl second/outer coordination sphere at the bipyridyl 6,6′-positions imparts poor product selectivity. In contrast, upon conjugation of the acetate functional group with the N-Boc-alanine moiety, a CO : HCO 2 − product selectivity of ∼1 : 1 is observed at the high overpotential catalytic wave (for both H 2 O and PhOH acids). Computed enthalpy and free energy of activation parameters suggest that selective CO 2 insertion at the manganese hydride transition state is favored, over protonation, consistent with negligible hydrogen production during controlled potential electrolysis studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Auxin‐induced actin cytoskeleton rearrangements require AUX1

Summary The actin cytoskeleton is required for cell expansion and implicated in cellular responses to the phytohormone auxin. However, the mechanisms that coordinate auxin signaling, cytoskeletal remodeling and cell expansion are poorly understood. Previous studies examined long‐term actin cytoskeleton responses to auxin, but plants respond to auxin within minutes. Before this work, an extracellular auxin receptor – rather than the auxin transporter AUXIN RESISTANT 1 (AUX1) – was considered to precede auxin‐induced cytoskeleton reorganization. In order to correlate actin array organization and dynamics with degree of cell expansion, quantitative imaging tools established baseline actin organization and illuminated individual filament behaviors in root epidermal cells under control conditions and after indole‐3‐acetic acid (IAA) application. We evaluated aux1 mutant actin organization responses to IAA and the membrane‐permeable auxin 1‐naphthylacetic acid (NAA). Cell length predicted actin organization and dynamics in control roots; short‐term IAA treatments stimulated denser and more parallel, longitudinal arrays by inducing filament unbundling within minutes. Although AUX1 is necessary for full actin rearrangements in response to auxin, cytoplasmic auxin (i.e. NAA) stimulated a lesser response. Actin filaments became more ‘organized’ after IAA stopped elongation, refuting the hypothesis that ‘more organized’ actin arrays universally correlate with rapid growth. Short‐term actin cytoskeleton response to auxin requires AUX1 and/or cytoplasmic auxin.

AUX1↗
DOE OSTI2022

Enumeration reduction algorithm for the characterization of multi-primary LED systems

Multi-primary tunable LED lighting systems can generate a vast number of spectral outputs, with the exact number depending on the resolution of the control signal and number of LED primaries. Computing all combinations to identify optimal spectral power distributions (SPDs) with a specified chromaticity would require a tremendous amount of time and computational power. Here, an enumeration reduction (ER) algorithm is described to reduce the computation time by defining a bounding pyramid in the three-dimensional tristimulus space that maps to the circumscribed square of the target region in the chromaticity diagram. This method enables computing only the necessary amount of tristimulus values (and resulting chromaticity coordinates) for SPDs that fall into a user-defined target chromaticity area, reducing computation time by avoiding the need to generate each combination and calculate its chromaticity coordinates. The results show that the proposed ER algorithm can greatly reduce the time – up to 922 times in a series of tests – to determine a set of metamers compared to a full enumeration computation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A Modular Optimal Power Flow Method for Integrating New Technologies in Distribution Grids

This work proposes a modular concept to build optimal power flow (OPF) models for distribution networks containing various emerging technologies under diverse ownership structures, to efficiently deal with evolving technology capabilities and information sharing or privacy constraints. This concept will support any typical OPF application (e.g., optimal dispatch of a given asset without violating grid constraints) by coordinating between grid module and technology module without the need to recreate various modeling elements as technology capability changes due to innovation. Moreover, the modularity of the proposed concept enables achieving system level objectives without sharing detailed information on module level objectives and constraints among modules. To achieve this, the proposed work develops a gradient-descent algorithm which builds upon the literature on the state-of-the-art power flow approximation. The proposed concept is demonstrated with two case studies of i) controllable loads and ii) battery energy storage system (BESS) on an actual large-scale distribution grid.

Hanif, Sarmad↗
DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

Abstract Reactions of a dicopper(I) tert ‐butoxide complex with alkynes possessing boryl or silyl capping groups resulted in formation of unprecedented tetracopper(I) μ ‐acetylide/diyne complexes that were characterized by NMR and UV/Vis spectroscopy, mass spectrometry and single‐crystal X‐ray diffraction. These compounds possess an unusual μ 4 ‐ η 1 : η 1 : η 1 : η 1 coordination mode for the bridging organic fragment, enforced by the rigid and dinucleating nature of the ligand utilized. Thus, the central π system remains unperturbed and accessible for subsequent reactivity and modification. This has been corroborated by addition of a fifth copper atom, giving rise to a pentacopper acetylide complex. This work may provide a new approach by which metal‐metal cooperativity can be exploited in the transformation of acetylide and diyne groups to a variety of substrates, or as a starting point for the controlled synthesis of copper(I) alkyne‐containing clusters.

Ríos, Pablo↗