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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

WFIRST Low Order Wavefront Sensing and Control Testbed Performance under Flight Like Photon Flux

To maintain the required performance for the WFIRST Coronagraph Instrument (CGI) in a realistic space environment, a Low Order Wavefront Sensing and Control (LOWFS/C) subsystem is necessary. The WFIRST CGI LOWFS/C subsystem would use the Zernike wavefront sensor, which has the phase-shifting disk combined with the coronagraph’s focal plane mask, to sense the low-order wavefront drift and line-of-sight (LoS) error using the rejected starlight. The dynamic tests on JPL’s on the Occulting Mask Coronagraph (OMC) Testbed have demonstrated that LOWFS/C can maintain coronagraph contrast to better than 10-8 in presence of WFIRST-like line of sight and low order wavefront disturbances in both Shaped Pupil Coronagraph (SPC) and Hybrid Lyot Coronagraph (HLC) modes. However, the previous dynamic tests have been done using a bright source with photon flux equivalent to stellar magnitude of Mv = -3.5. The LOWFS/C technology development continues on the OMC testbed especially in evaluating and improving the LOWFS/C performance under the realistic photon flux that is equivalent to WFIRST Coronagraph target stars. Our recent testbed tests have demonstrated that the LOWFS/C can work cohesively with the stellar light suppression wavefront control, which brings broad band coronagraph contrast from 1x10-6 to 6x10-9, while LOWF/C is simultaneously suppressing the WFIRST like LoS and low order wavefront drift disturbances on a source that photon flux is equivalent to a Mv = 2 star. This demonstration mimics the CGI initial dark hole establish process on a bright reference star. We also demonstrated on the testbed that LOWFS/C can maintain the coronagraph contrast by suppressing the WFIRST like line-of-sight disturbances on a fainter Mv = 5 star. This mimics scenario of CGI science target observations. In this paper we will present the recent testbed results on LOWFS/C LoS loops and low order wavefront error correction loop performance on the flight like photon flux.

Truong, Tuan↗
DOE OSTI2020

Thin hybrid capillary two-phase cooling system

A novel hybrid two-phase cooling system was developed that integrated a mechanically pumped two-phase loop with a capillary-driven two-phase cooling device. The latter cooling mechanism was based on evaporation/boiling from wick structures made by sintering copper particles on the interior surfaces of a copper cold plate. The cold plate provided cooling to two surfaces and each of them included four heaters in series. The novelty of the developed technology was preventing flooding of the evaporator wicks by isolating the evaporation surface from the pumped liquid flow that fed them. This arrangement allowed for a high liquid feed flow rate much greater than would be allowed by a capillary pumped system while maintaining a low thermal resistance at the evaporation surface. Using this approach, the cooling system removed over 850 W with a low pumping power below 1.0 W while using R245fa as the working fluid. The equivalent heat fluxes exceeded 970 W/cm 2 over areas less than 0.12 cm 2 . The measured thermal resistance was as low as 0.09 K-cm 2 /W. The presented thermal management solution enables an increase in the power of high heat flux electronic devices beyond the state-of-the-art.

42 ENGINEERING↗
DOE OSTI2023

Additive manufacturing as a processing route for steel-aluminum bimetallic structures

Here we present results on the fabrication of steel-aluminum bi-metallic structures using directed energy deposition additive manufacturing. The challenges associated with the fabrication of a sharp transition from steel to aluminum are uncovered using ex-situ characterization techniques and thermo-mechanical modeling of the deposition process. It was found that the fabrication of a sharp steel-aluminum transition is challenging with extensive cracking observed at the interface. The cracking was attributed to the combined effect of residual stress development due to thermal expansion coefficient mismatch and the presence of ordered intermetallics with low ductility at the interface. Using a coupled thermodynamic and thermo-mechanical modeling approach, potential pathways to enable the fabrication of steel-aluminum bi-metallic structures using additive manufacturing are proposed. The results presented here can lay the foundation for future work on the fabrication of bi-metallic steel-aluminum structures using directed energy deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

..beta..-Ketoadipic Acid Production in P. putida for Performance-Advantaged Nylons

Biomass derived chemicals can possess extended functionality, often in the form of heteroatoms like oxygen and nitrogen, that can enable performance advantaged properties in emergent materials. One illustrative example of this concept is ..beta..-ketoadipic acid (..beta..KA), a C6 dicarboxylic acid with a ketone in its backbone. ..beta..KA can be obtained via biological cultivation from aromatic compounds, sugars, and even waste plastics. When ..beta..KA is implemented into polymers, namely nylons, in place of adipic acid the overall material properties are increased. Specifically, the glass transition temperature (which is the measurement at which temperature a plastic softens) is increased by 69 degrees C and the water permeability is reduced by 20%. Molecular dynamic (MD) simulations reveal that the ..beta..-ketone in ..beta..KA leads to restricted movement across multiple backbone carbons when compared to adipic acid. Furthermore, MD simulations reveal that the ..beta..-ketone, when compared to no-ketone or an a-ketone, can lead to an increase in hydrogen bonding between neighboring chains. Both phenomena may help explain the molecular origin of the increases in polymer performance. Aside from performance advantages in thermomechanical performance, the production of ..beta..KA also is advantaged in its manufacturing. Although estimates for the minimum selling price (MSP) of ..beta..KA exceed adipic acid the manufacture of ..beta..KA would reduce supply chain energy and GHG emissions by >50% and >30% respectively. Further TEA analysis reveals that the MSP of ..beta..KA is primarily driven by the feedstock cost while the capital expenditures are driven largely by fermentation costs. Overall, the work presented within will be illustrative of how biomass derived molecules, namely ..beta..KA, can manifest performance advantages across multiple benchmarks and may enable a path to market for biomass-derived materials.

beta-ketoadipic acid↗
DOE OSTI2019

In-situ and ex-situ comparison of the electrochemical oxidation of SO 2 on carbon supported Pt and Au catalysts

Electrochemical characterizations are performed using thin films and commercial carbon supported platinum and gold catalysts for sulfur dioxide oxidation, the primary electrochemical oxidation reaction in the Hybrid-sulfur (HyS) thermochemical process. Electrochemical evaluation of metal thin films qualitatively confirms the higher activity of Au over Pt, AuPt, Pd, and Ir for the electrochemical oxidation of SO 2 . Ex-situ testing, using rotating disk electrode (RDE), shows an earlier onset potential for Au/C at low sulfuric acid concentrations (C ≤ 3.5 M) and a higher turnover frequency than Pt/C at sulfuric acid concentrations ranging from 3.5 M to 9 M. In-situ electrolysis experiments using low catalyst loadings (0.1 mg Au cm –2 , a factor of ≥5 lower than typical loadings) confirm that Au nanoparticles exhibit higher current densities and greater stability than Pt nanoparticles. This is consistent with the thin film screening studies, which showed higher activity with increasing gold content in AuPt thin films. Here, this work reveals an alternative material to state-of-the-art Pt to lower the energy needs and aid the HyS cycle in reaching the target of $2/kg H 2 set forth by the Department of Energy to achieve economic feasibility of large-scale hydrogen generation.

08 HYDROGEN↗
DOE OSTI2026

Instabilities and phase transitions in architected metamaterials: a gradient-enhanced continuum approach

Architected metamaterials such as foams and lattices exhibit a wide range of properties governed by microstructural instabilities and emerging phase transitions. Their macroscopic response–including energy dissipation during impact, large recoverable deformations, morphing between configurations, and auxetic behavior–remains difficult to capture with conventional continuum models, which often rely on discrete approaches that limit scalability. In this work, we propose a nonlocal continuum formulation that captures both stable and unstable responses of elastic architected metamaterials. The framework extends anisotropic hyperelasticity by introducing nonlocal variables and internal length scales reflective of microstructural features. Local polyconvex free-energy models are systematically augmented with two families of non-(poly)convex energies, enabling both metastable and bistable responses. Implementation in a finite element framework enables solution using a hybrid monolithic–staggered strategy. Simulations capture densification fronts, forward and reverse transitions, hysteresis loops, imperfection sensitivity, and globally coordinated auxetic modes. Overall, this framework provides a robust foundation for accelerated modeling of instability-driven phenomena in architected metamaterials, while enabling extensions to anisotropic, dissipative, and active systems as well as integration with data-driven and machine learning approaches.

42 ENGINEERING↗
DOE OSTI2020

Confocal Raman Microscopy Investigation of Phospholipid Monolayers Deposited on Nitrile-Modified Surfaces in Porous Silica Particles

Phospholipid bilayers deposited on a variety of surfaces offer models for investigation of the lipid membrane structure and supports for biocompatible sensors. Hybrid-supported phospholipid bilayers (HSLBs) are stable membrane models for these investigations, typically prepared by self-assembly of a lipid monolayer over an n-alkane-modified surface. HSLBs have been prepared on n-alkyl chain-modified silica and used for lipophilicity-based chromatographic separations. The structure of these hybrid bilayers differs from vesicle membranes where the lipid head group spacing is greater due to interdigitation of the lipid acyl chains with the underlying n-alkyl chains bound to the silica surface. This interdigitated structure exhibits a broader melting transition at a higher temperature due to strong interactions between the lipid acyl chains and the immobile n-alkyl chains bound to silica. In the present work, we seek to reduce the interactions between a lipid monolayer and its supporting substrate by self-assembly of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) on porous silica functionalized with nitrile-terminated surface ligands. The frequency of Raman scattering of the surface -C≡N stretching mode at the lipid–nitrile interface is consistent with an n-alkane-like environment and insensitive to lipid head group charge, indicating that the lipid acyl chains are in contact with the surface nitrile groups. The head group area of this lipid monolayer was determined from the within-particle phospholipid concentration and silica specific surface area and found to be 54 ± 2 Å 2 , equivalent to the head group area of a DMPC vesicle bilayer. The structure of these nitrile-supported phospholipid monolayers was characterized below and above their melting transition by confocal Raman microscopy and found to be nearly identical to DMPC vesicle bilayers. Their narrow gel-to-fluid-phase melting transition is equivalent to dispersed DMPC vesicles, indicating that the acyl chain structure on the nitrile support mimics the outer leaflet structure of a vesicle membrane.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.

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

On-demand magnon resonance isolation in cavity magnonics

Cavity magnonics is a promising field focusing on the interaction between spin waves (magnons) and other types of signal. In cavity magnonics, isolation of magnons from the cavity to allow signal storage and processing fully in the magnonic domain is highly desired, but its realization is often hindered by the lack of necessary tunability of the interaction. This work shows that by using the collective mode of two yttrium iron garnet spheres and applying Floquet engineering, magnonic signals can be switched on demand to a magnon dark mode that is protected from the environment, enabling a variety of manipulation over the magnon dynamics. Furthermore, our demonstration can be scaled up to systems with an array of magnonic resonators, paving the way for large-scale programmable hybrid magnonic circuits.

42 ENGINEERING↗
DOE OSTI2024

Summary of Jefferson Lab LDRD on FFA@CEBAF Beam Dynamics Simulations

As Thomas Jefferson National Accelerator Facility (Jefferson Lab) looks toward the future, we are considering expanding our energy reach by using Fixed-Field Alternating Gradient (FFA) technology. Significant efforts have been made to design a hybrid accelerator which combines conventional recirculating electron LINAC design with permanent magnet-based FFA technology to increase the number of beam recirculations, and thus the energy. In an effort to further this progress, Jefferson Lab awarded a Laboratory Directed Research and Development (LDRD) grant to focus not on the design, but on detailed simulations of the designs created by the larger collaboration. This document will summarize the work performed during this LDRD, and direct the reader to other proceedings which describe elements of the work in greater detail.

Deitrick, K.↗
DOE OSTI2025

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation (H$^+_2$) through comparisons with essentially-exact reference results for bound-state energies, high-harmonic generation spectra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which is already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

HYBRD (High Resolution HYBrid Regional Downscaling) Model: Input data and Code

The HYBRD (HYBrid Regional Downscaling) model is a high-resolution urban land downscaling model that can be used to downscale intermediate urban land use and land cover (LULC) products into a high-resolution (30-meters). HYBRD uses a sequential hybrid process, combining statistical models with cellular-automata-based spatial algorithms. This repository contains all the necessary model code and inputs needed to successfully run HYBRD for Los Angeles, California. The repo also contains example outputs of each model step, except the final simulated raster outputs. Examples of simulated raster outputs for multiple scenarios for Los Angeles are available at DOI: 10.57931/2575233. Please refer to Related Works below.

Land↗
NASA NTRS1979

Recent progress in hybrid mode thermionic converter development

Thermionic research has been conducted to investigate a hybrid-mode thermionic converter as a candidate for reducing the barrier index. The hybrid-mode thermionic converter is designed to operate in a combination ignited mode and unignited mode by using a series of parallel grooves in the emitter. The emitter material is molybdenum and the non-grooved land area is thinly coated with rhenium metal. When the emitter is exposed to cesium vapor, as it is during the converter operation, the rhenium-coated land area achieves a lower work function than the grooved molybdenum surface by as much as 0.5 eV. The low work function land area provides a major portion of electron emission, and the high work function grooved area provides cesium ions required for efficient transport of electrons generated in adjacent land areas to the collector. Experimental results obtained from two different converters and a numerical analysis of converter characteristics are presented in this paper.

Shimada, K.↗
DOE OSTI2020

Disentangling Sources of Gene Tree Discordance in Phylogenomic Data Sets: Testing Ancient Hybridizations in Amaranthaceae s.l

Gene tree discordance in large genomic data sets can be caused by evolutionary processes such as incomplete lineage sorting and hybridization, as well as model violation, and errors in data processing, orthology inference, and gene tree estimation. Species tree methods that identify and accommodate all sources of conflict are not available, but a combination of multiple approaches can help tease apart alternative sources of conflict. Here, using a phylotranscriptomic analysis in combination with reference genomes, we test a hypothesis of ancient hybridization events within the plant family Amaranthaceae s.l. that was previously supported by morphological, ecological, and Sanger-based molecular data. The data set included seven genomes and 88 transcriptomes, 17 generated for this study. We examined gene-tree discordance using coalescent-based species trees and network inference, gene tree discordance analyses, site pattern tests of introgression, topology tests, synteny analyses, and simulations. We found that a combination of processes might have generated the high levels of gene tree discordance in the backbone of Amaranthaceae s.l. Furthermore, we found evidence that three consecutive short internal branches produce anomalous trees contributing to the discordance. Overall, our results suggest that Amaranthaceae s.l. might be a product of an ancient and rapid lineage diversification, and remains, and probably will remain, unresolved. This work highlights the potential problems of identifiability associated with the sources of gene tree discordance including, in particular, phylogenetic network methods. Our results also demonstrate the importance of thoroughly testing for multiple sources of conflict in phylogenomic analyses, especially in the context of ancient, rapid radiations. We provide several recommendations for exploring conflicting signals in such situations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Hybrid Kohn-Sham+Thomas-Fermi scheme for high-temperature density functional theory

We report density functional theory has revolutionised our understanding of dense, strongly coupled systems in the condensed-matter limit. At elevated temperatures, such as those found in warm dense matter and dense plasma, the computational cost of calculating enough states to accurately describe a thermal ensemble of electrons is a major obstacle to practical Kohn-Sham calculations. This problem has recently been tackled from a number of approaches, including a plane-wave approximation for electrons at high energy. In this work, we demonstrate how the Thomas-Fermi density of states, equivalent to a local plane-wave approximation, can yield improved results for thermodynamic quantities, electron density profiles, and interatomic forces while requiring fewer states than existing methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Leveraging Curvature on N–Doped Carbon Materials for Hydrogen Storage

Carbon sorbent materials have shown great promise for solid-state hydrogen (H 2 ) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H 2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N-doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D 5d -C 120 , and C 60 , to extract and correlate the thermodynamic properties of active sites with varying degrees of sp 2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N-doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N-doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H 2 storage.

08 HYDROGEN↗
DOE OSTI2022

Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ of optimally doped YBa 2 Cu 3 O 7

Optimally doped YBa 2 Cu 3 O 7 (YBCO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, but the issue and the detailed mechanism are far from settled. In the present work, we employ a state-of-the-art first-principles ability to compute both the low- and high-energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic x-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of barium-apical oxygen hybridization, interlayer coupling, and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive to enhanced Fermi surface nesting, which increases spin fluctuations and drives up $T_c$. However, when the structure is fully relaxed, electrons flow to the $d_{z^2}$ orbital as a consequence of a shortened Ba-O bond, which is detrimental for superconductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

IRIS-GNN: Leveraging Graph Neural Networks for Scheduling on Truly Heterogeneous Runtime Systems

The diversity of accelerators in computer systems poses significant challenges for software developers, such as managing vendor-specific compiler toolchains, code fragmentation requiring different kernel implementations, and performance portability issues. To address these, the Intelligent Runtime System (IRIS) was developed. IRIS works across various systems, from smartphones to supercomputers, enabling automatic performance scaling based on available accelerators. It introduces abstract tasks for seamless execution transitions between accelerators while ensuring memory consistency and task dependencies. Although IRIS simplifies system details, optimal dynamic scheduling still requires user input to understand workload structures. To address this, we introduce a new scheduling policy for IRIS, termed IRIS-GNN, which is the first IRIS hybrid policy that operates in conjunction with the dynamic policies. This policy employs a Graph-Neural Network (GNN) to conduct Graph Classification of any task graphs submitted to IRIS. This GNN analyzes the structure and attributes of the task graph, categorizing it as either locality, concurrency, or mixed. This classification subsequently guides the selection of the dynamic policy used by IRIS. We provide a comparison of the performance of IRIS-GNN against the complete spectrum of IRIS’s dynamic policies, assess the overhead introduced by the GNN within this scheduling framework, and ultimately explore its practical application in real-world scenarios.

Johnston, Beau↗