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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Engineering calculations for communications satellite systems planning

Observed solution times were analyzed for the extended gradient and cyclic coordinate search procedures. The times used in the analysis come from computer runs made during a previously-reported experiment conducted to assess the quality of the solutions to a BSS synthesis problem found by the two search methods. The results of a second experiment with a Fixed Satellite Service (FSS) test problem are also presented. Computational results are summarized for mixed integer programming approaches for solving FSS synthesis problems. A promising heuristic algorithm is described. A synthesis model is discussed for orbital arc allotment optimization. Research plans for the near future are also presented.

Reilly, C. H.↗
DOE OSTI2026

Agentic traffic intelligence: Augmented human-in-the-loop scenario generation for microscopic traffic simulation

Traditional microscopic traffic simulation generation often relies on static datasets and manual design, limiting its ability to simulate complex conditions easily. This paper presents a novel framework, Agentic Traffic Intelligence, which combines human approval large language models (LLMs), the Real-Twin tool, and multi-agent systems to perform realistic microscopic traffic simulation scenario generation. The proposed framework incorporates human-in-the-loop (HIL) control, retrieval-augmented generation (RAG), and multi-agent control mechanisms. HIL mechanisms are used to guide multiple LLMs focused on attributes for microscopic simulation generation and to improve the interpretability and transparency of LLM execution for users. RAG enhances context extraction by dynamically integrating external knowledge sources for traffic scenario generation foundations. A multi-agent architecture with supervisory control coordinates the interaction of simulation components, including traffic simulators, control logic, and calibration tools. This enables the synthesis of simulation-ready scenarios that reflect dynamic demand profiles and behavior controls. Furthermore, the framework fuses multisource traffic data with unstructured context and supports iterative refinement through interactive user feedback. Validated through microscopic simulation using Simulation of Urban Mobility, the generated scenarios demonstrate high-fidelity network generation with inflow and turn movement and behavioral calibration, offering a robust and efficient tool for stress-testing and optimizing urban mobility systems.

Hierarchical multi-agent control↗
DOE OSTI2024

Low-Temperature Activation and Coupling of Methane on MgO Nanostructures Embedded in Cu 2 O/Cu(111)

Here, the efficient conversion of methane into valuable hydrocarbons such as ethane and ethylene at relatively low temperatures without deactivation issues is crucial for advancing sustainable energy solutions. Herein, AP-XPS and STM studies show that MgO nanostructures (0.2-0.5 nm wide, 0.4-0.6 Å high) embedded in a Cu 2 O/Cu(111) substrate activate methane at room temperature, mainly dissociating it into CH x (x = 2 or 3) and H adatoms, with minimal conversion to C adatoms. These MgO nanostructures in contact with Cu 2 O/Cu(111) exhibit unique reactivity, enabling C-C coupling into ethane and ethylene at 500 K, a significantly lower temperature than that required for bulk MgO catalysts (>700 K), with negligible carbon deposition and no deactivation. DFT calculations corroborate these experimental findings. The CH 4,gas → *CH 3 +*H reaction is a downhill process on MgO/Cu 2 O/Cu(111) surfaces. The activation of methane is facilitated by an electron transfer from copper to MgO and the existence of Mg and O atoms with a low coordination number in the oxide nanostructures. The formation of O-CH 3 and O-H bonds overcomes the energy necessary for the cleavage of a C-H bond in methane. DFT studies reveal that smaller Mg 2 O 2 model clusters provide stronger binding and lower activation barriers for C-H dissociation in CH 4 , while larger Mg 3 O 3 clusters promote C-C coupling due to weaker *CH 3 binding. All these results emphasize the importance of size when optimizing the catalytic performance of MgO nanostructures in the selective conversion of methane.

36 MATERIALS SCIENCE↗
NASA NTRS2004

NASA Tech Briefs, October 2004

Topics include: Relative-Motion Sensors and Actuators for Two Optical Tables; Improved Position Sensor for Feedback Control of Levitation; Compact Tactile Sensors for Robot Fingers; Improved Ion-Channel Biosensors; Suspended-Patch Antenna With Inverted, EM-Coupled Feed; System Would Predictively Preempt Traffic Lights for Emergency Vehicles; Optical Position Encoders for High or Low Temperatures; Inter-Valence-Subband/Conduction-Band-Transport IR Detectors; Additional Drive Circuitry for Piezoelectric Screw Motors; Software for Use with Optoelectronic Measuring Tool; Coordinating Shared Activities; Software Reduces Radio-Interference Effects in Radar Data; Using Iron to Treat Chlorohydrocarbon-Contaminated Soil; Thermally Insulating, Kinematic Tensioned-Fiber Suspension; Back Actuators for Segmented Mirrors and Other Applications; Mechanism for Self-Reacted Friction Stir Welding; Lightweight Exoskeletons with Controllable Actuators; Miniature Robotic Submarine for Exploring Harsh Environments; Electron-Spin Filters Based on the Rashba Effect; Diffusion-Cooled Tantalum Hot-Electron Bolometer Mixers; Tunable Optical True-Time Delay Devices Would Exploit EIT; Fast Query-Optimized Kernel-Machine Classification; Indentured Parts List Maintenance and Part Assembly Capture Tool - IMPACT; An Architecture for Controlling Multiple Robots; Progress in Fabrication of Rocket Combustion Chambers by VPS; CHEM-Based Self-Deploying Spacecraft Radar Antennas; Scalable Multiprocessor for High-Speed Computing in Space; and Simple Systems for Detecting Spacecraft Meteoroid Punctures.

Source record↗
NASA NTRSDate not supplied

Space Radiation Technologies for Human Missions beyond Low-Earth-Orbit

Ionizing radiation exposure is a pervasive occupational risk to astronauts and remains a major health risk associated with human exploration beyond low-Earth-orbit. Sustained lunar and Mars exploration crew will be at increased risk of radiogenic cancers and cardiovascular disease, as well as, the potential for in-mission performance decrements, immune system decrements, and late neurodegenerative conditions impacting crew health. Optimizing astronaut space radiation protection will incorporate both physical and biological radiological aspects and will implement protection strategies that span pre-mission, in-flight, and post mission timelines. Major facets of physical risk mitigation include accuracy in predicting the space radiation solar environment, monitoring environmental and human exposures, and minimizing exposure through vehicle shielding and design. Biological mitigation facets include understanding and predicting biological response to the space environment, developing advanced medical countermeasures, and identifying appropriate surveillance strategies to preserve long-term health. Coordinated investments in these major capability areas will support development of an integrated radiation protection solution to minimize astronaut risk for moon to Mars exploration missions.

Lisa C Simonsen↗
DOE OSTI2018

Florida International University Research on Soil and Groundwater Contamination at DOE's Hanford and Savannah River Sites - 18547

Nuclear weapons production and other defense-related activities at U.S. Department of Energy (DOE) sites have resulted in radionuclide and heavy metal contamination in surface and subsurface environments nationwide. The DOE Office of Environmental Management (DOE EM) faces a number of environmental challenges that are technically complex and unique to EM with tremendous associated cleanup costs. The success of the DOE EM mission will require development and insertion of innovative approaches and novel technologies to address the significant challenges associated with the remaining cleanup of contaminated sites. A key focus of the applied research portfolio addresses data gaps related to the behavior and chemistry of radionuclides of concern as well as the co-mingling of these contaminants in groundwater at EM sites such as Hanford, Savannah River, Oak Ridge and others. Florida International University (FIU) is conducting research in conjunction with Pacific Northwest National Laboratory (PNNL) and savannah River National Laboratory (SRNL) scientists to support environmental remediation efforts at Hanford and SRS. This research is focused on remediation technologies for contaminated soil and groundwater as well as the assessment of the fate and transport of contaminants in the environment. The overall objective is to reduce contaminant mobility through the development and application of state-of-the-art scientific and environmental remediation technologies. The FIU strategy is to conduct basic science research that fills knowledge gaps and complements work conducted at DOE sites. Support to Hanford includes contributing to the understanding of {sup 99}Tc chemistry and the fate and transport mechanisms of co-mingled contaminants including {sup 99}Tc, U(VI), Cr, and iodine (I). FIU has also provided basic science research that supports a treatability study currently underway at Hanford, which uses ammonia gas injection to manipulate pH and immobilize U(VI) in the subsurface. In addition, support for long-term monitored natural attenuation is provided through geophysical research that monitors subsurface contaminant and microbial responses. Research to evaluate the environmental factors that control the fate and transport of contaminants and co-contaminants in soil and groundwater is being performed for SRS. This research has contributed to the development, design, and deployment of innovative strategies to enhance the natural attenuation processes and to validate novel in situ remediation technologies. The SRS EM test bed demonstrations directly benefit SRS cleanup initiatives. Current investigations focus on natural organic compounds, such as humate, as a potential amendment for the treatment of uranium in groundwater associated with the SRS F-Area Seepage Basins plume, investigates the synergy between humate and silica to optimize the pH adjustment strategy for uranium remediation and investigates the interaction of Tc and I with soil from the Four Mile Branch wetland. Collaborative relationships between FIU and the national laboratories have provided synergy and benefits over the years to FIU, the national laboratories, the DOE complex, and the DOE EM mission. By working closely with the national laboratories, FIU research is not only closely aligned with the cleanup mission priorities at the DOE sites, but complements and supports the work at national laboratories. This coordination and leveraging of research efforts results in time- and cost-savings, and accelerates progress in the DOE EM environmental restoration mission. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models

We study the site-dependent dissolution of platinum nanoparticles under electrochemical conditions to assess their thermodynamic stability as a function of shape and size using empirical molecular dynamics and electronic-structure models. The third-generation charge optimized many-body potential is employed to determine the validity of uniform spherical representations of the nanoparticles in predicting dissolution potentials (the Kelvin model). To understand the early stages of catalyst dissolution, implicit solvation techniques based on the self-consistent continuum solvation method are applied. It is demonstrated that interfacial charge and polarization can shift the dissolution energies by amounts on the order of 0.74 eV depending on the surface site and nanoparticle shape, leading to the unexpected preferential removal of platinum cations from highly coordinated sites in some cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Range optimization for a supersonic aircraft

Range optimal trajectories for an aircraft flying in the vertical plane are obtained from Pontryagin's Minimum Principle. Control variables are load factor n which appears nonlinearly in the equations of motion and throttle setting eta, which appears only linearly. Both controls are subject to fixed bounds, namely eta between values of 0 and 1 and absolute value of n not greater than n(max). Additionally, a dynamic pressure limit is imposed, which represents a first-order state-inequality constraint. For fixed flight time, fixed initial coordinates, and partially fixed final coordinates, the effect of the load factor limit absolute value of n not greater than n(max) is studied. Upon varying n(max), six different switching structures are obtained. All trajectories involve singular control along arcs with active dynamic pressure limit.

Seywald, Hans↗
DOE OSTI2020

Chemical Vapor Deposition for Atomically Dispersed and Nitrogen Coordinated Single Metal Site Catalysts

Abstract Atomically dispersed and nitrogen coordinated single metal sites (M‐N‐C, M=Fe, Co, Ni, Mn) are the popular platinum group‐metal (PGM)‐free catalysts for many electrochemical reactions. Traditional wet‐chemistry catalyst synthesis often requires complex procedures with unsatisfied reproducibility and scalability. Here, we report a facile chemical vapor deposition (CVD) strategy to synthesize the promising M‐N‐C catalysts. The deposition of gaseous 2‐methylimidazole onto M‐doped ZnO substrates, followed by an in situ thermal activation, effectively generated single metal sites well dispersed into porous carbon. In particular, an optimal CVD‐derived Fe‐N‐C catalyst exclusively contains atomically dispersed FeN 4 sites with increased Fe loading relative to other catalysts from wet‐chemistry synthesis. The catalyst exhibited outstanding oxygen‐reduction activity in acidic electrolytes, which was further studied in proton‐exchange membrane fuel cells with encouraging performance.

Liu, Shengwen↗
DOE OSTI2024

Critical role of solvation on CC13 porous organic cages for design of porous liquids

Efficient carbon capture requires the design of new materials with high CO 2 selectivity and gas adsorption capacity that can be incorporated into existing industrial processes. Porous liquids (PLs) are promising candidate materials that consist of a nanoporous host and a solvent forming a liquid with permanent porosity based on exclusion of the solvent from the interior of the nanoporous host. Stable PLs are based on solvent-nanoporous host interactions, which can be evaluated through molecular simulations. Here, time- and temperature-dependent density functional theory simulations were performed between four solvents, 2-bromophenol, 4-methylphenol, 2,4-dimethylphenol, and cyclohexanone and the CC13 porous organic cage (POC) as a prototypical PL composition. Overall, minimal reactions occurred in the PL including no changes in the POC structure. Additionally, POC-solvent coordination occurred through interactions of neighboring functional groups such as methyl/bromide and hydroxyl on the solvent molecules with the POC surface. Therefore, the location rather than the number of functional groups on the solvent molecule controls the POC-solvent interactions. Additionally, the POC pore window contracted or expanded up to 8% during solvation, which correlates with the experimental solubility and static solvent-POC binding, where solvents that caused less contraction of the POC pore window increased POC solubility. Finally, these results allow for the design of optimized POC-based PL compositions based on solvent-nanoporous host binding and variation in the pore window during solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Determination of Bulk and Surface Atomic Arrangement in Ni–Zn γ-Brass Phase at Different Ni to Zn Ratios

Previous attempts to characterize the γ-brass crystal structure of Ni–Zn (15.4–24% Ni) have failed to identify the location of the Ni and Zn atoms in the crystal lattice for more than 15.4% Ni content (Ni 8 Zn 44 ) due to the similar X-ray diffraction cross sections of Ni and Zn. Ni 8 Zn 44 is known to have a typical γ-brass crystal structure (space group 217, I$\overline{43}$m, 52 atom unit cell with four distinct symmetry positions: inner tetrahedral, outer tetrahedral, octahedral, and cuboctahedral) where Ni atoms reside in outer tetrahedral sites completely isolated from each other and coordinated by 12 Zn atoms. We utilize neutron diffraction to identify the substitution positions of Zn by Ni when the Ni content is increased above 15.4% and up to 19.2% (Ni 10 Zn 42 ). Upon increasing the Ni content above 15.4% (Ni 9 Zn 43 and Ni 10 Zn 42 ), Zn in the γ-brass octahedral positions are replaced by Ni leading to the formation of Ni–Ni–Ni trimers, which are absent in Ni8Zn44. Density functional theory (DFT) calculations confirm our neutron diffraction results regarding the optimal position of excess Ni in the γ-brass unit cell. The well-defined atomic site distribution in γ-brass Ni–Zn provides an excellent opportunity for producing site-isolated base metal catalysts that may find application in selective semi-hydrogenation. We investigated the presence of Ni–Ni–Ni trimers on the surface using H–D exchange and ethylene hydrogenation as probe reactions, observing the influence of Ni concentration on catalysis. We conclude the catalytic performance is insensitive to Ni content. We provide a possible explanation for this observation using DFT calculations, which demonstrate that surface containing trimer sites are energetically unfavorable and therefore not exposed on Wulff reconstructions of γ-brass phase Ni–Zn particles.

36 MATERIALS SCIENCE↗
DOE OSTI2019

ASCR Workshop on In Situ Data Management

In January 2019, the U.S. Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions for in situ data management (ISDM). The workshop defined ISDM as the practices, capabilities, and procedures to control the organization of data and enable the coordination and communication among heterogeneous tasks, executing simultaneously in a high-performance computing system, cooperating toward a common objective. The workshop revealed two primary, interdependent motivations for processing and managing data in situ. The first motivation is that the in situ methodology enables scientific discovery from a broad range of data sources over a wide scale of computing platforms: leadership-class systems, clusters, clouds, workstations, and embedded devices at the edge. The successful development of ISDM capabilities will benefit real-time decision-making, design optimization, and data-driven scientific discovery. The second motivation is the need to decrease data volumes. ISDM can make critical contributions to managing large data volumes from computations and experiments to minimize data movement, save storage space, and boost resource efficiency, often while simultaneously increasing scientific precision.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Early Results from GLASS-JWST. II. NIRCam Extragalactic Imaging and Photometric Catalog

We present the reduced images and multiwavelength catalog of the first JWST NIRCam extragalactic observations from the GLASS Early Release Science Program, obtained as coordinated parallels of the NIRISS observations of the Abell 2744 cluster. Images in seven bands (F090W, F115W, F150W, F200W, F277W, F356W, and F444W) have been reduced using an augmented version of the official JWST pipeline; we discuss the procedures adopted to remove or mitigate defects in the raw images. We obtain a multiband catalog by means of forced aperture photometry on point-spread function (PSF)-matched images at the position of F444W-detected sources. The catalog is intended to enable early scientific investigations, and it is optimized for faint galaxies; it contains 6368 sources, with limiting magnitude 29.7 at 5 σ in F444W. We release both images and catalog in order to allow the community to become familiar with the JWST NIRCam data and evaluate their merit and limitations given the current level of knowledge of the instrument.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Ultrathin Amorphous Titania on Nanowires: Optimization of Conformal Growth and Elucidation of Atomic-Scale Motifs

Due to its chemical stability, titania (TiO 2 ) thin films increasingly have significant impact when applied as passivation layers. However, optimization of growth conditions, key to achieving essential film quality and effectiveness, is challenging in the few-nanometers thickness regime. Furthermore, the atomic-scale structure of the nominally amorphous titania coating layers, particularly when applied to nanostructured supports, is difficult to probe. In this Letter, the quality of titania layers grown on ZnO nanowires is optimized using specific strategies for processing of the nanowire cores prior to titania coating. The best approach, low-pressure O 2 plasma treatment, results in significantly more-uniform titania films and a conformal coating. Characterization using X-ray absorption near edge structure (XANES) reveals the titania layer to be highly amorphous, with features in the Ti spectra significantly different from those observed for bulk TiO 2 polymorphs. Analysis based on first-principles calculations suggests that the titania shell contains a substantial fraction of under-coordinated Ti 4+ ions. The best match to the experimental XANES spectrum is achieved with a “glassy” TiO 2 model that contains ~50% of under-coordinated Ti 4+ ions, in contrast to bulk crystalline TiO 2 that only contains 6-coordinated Ti 4+ ions in octahedral sites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

A structural design decomposition method utilizing substructuring

A new method of design decomposition for structural analysis and optimization is described. For this method, the structure is divided into substructures where each substructure has its structural response described by a structural-response subproblem, and its structural sizing determined from a structural-sizing subproblem. The structural responses of substructures that have rigid body modes when separated from the remainder of the structure are further decomposed into displacements that have no rigid body components, and a set of rigid body modes. The structural-response subproblems are linked together through forces determined within a structural-sizing coordination subproblem which also determines the magnitude of any rigid body displacements. Structural-sizing subproblems having constraints local to the substructures are linked together through penalty terms that are determined by a structural-sizing coordination subproblem. All the substructure structural-response subproblems are totally decoupled from each other, as are all the substructure structural-sizing subproblems, thus there is significant potential for use of parallel solution methods for these subproblems.

Scotti, Stephen J.↗
DOE OSTI2021

Solid-State Synthesis of Highly Dispersed Nitrogen-Coordinated Single Iron Atom Electrocatalysts for Proton Exchange Membrane Fuel Cells

Fe–N–C with atomically dispersed Fe single atoms is the most promising candidate to replace platinum for the oxygen reduction reaction (ORR) in fuel cells. However, the conventional synthesis procedures require quantities solvents and metal precursors, sluggish adsorption process, and tedious washing, resulting in limited metal doping and uneconomical for large-scale production. Here, for the first time, Fe 2 O 3 is adopted as the Fe precursor to derive abundant single Fe atoms dispersed on carbon surfaces. The Fe–N–C catalyst synthesized by this simple method shows an excellent ORR activity with half-wave potentials of 0.82 and 0.90 V in acidic and alkaline solutions, respectively. A single fuel cell with an optimized Fe–N–C cathode shows a high peak power density of 0.84 W cm –2 . The solid-state transformation synthesis method developed in this study may shed light on mass production of single-atom-based catalysts.

25 ENERGY STORAGE↗
DOE OSTI2022

Ig-VAE: Generative modeling of protein structure by direct 3D coordinate generation

While deep learning models have seen increasing applications in protein science, few have been implemented for protein backbone generation—an important task in structure-based problems such as active site and interface design. We present a new approach to building class-specific backbones, using a variational auto-encoder to directly generate the 3D coordinates of immunoglobulins. Our model is torsion- and distance-aware, learns a high-resolution embedding of the dataset, and generates novel, high-quality structures compatible with existing design tools. We show that the Ig-VAE can be used with Rosetta to create a computational model of a SARS-CoV2-RBD binder via latent space sampling. We further demonstrate that the model’s generative prior is a powerful tool for guiding computational protein design, motivating a new paradigm under which backbone design is solved as constrained optimization problem in the latent space of a generative model.

59 BASIC BIOLOGICAL SCIENCES↗