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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Hydrogen reduction and metal-support interaction in a metastable metal-oxide system: Pd on rhombohedral In{sub 2}O{sub 3}

Highlights: • Metal-Support interaction in a metastable Pd/rh-In{sub 2}O{sub 3} material. • No influence of metal-support interaction on phase transformation rh-In{sub 2}O{sub 3}→c-In{sub 2}O{sub 3}. • Sequence of hydride, intermetallic compound formation and phase transformation. • High structural stability of reduced rh-In{sub 2}O{sub 3} and associated oxygen vacancies. • Metastable rh-In{sub 2}O{sub 3} more effective in initial intermetallic formation than c-In{sub 2}O{sub 3}. - Abstract: Structural and chemical consequences of reactive metal-support interaction (RMSI) effects occurring under hydrogen reduction in a metastable metal-oxide system have been exemplified for small PdO particles loaded onto rhombohedral In{sub 2}O{sub 3} (PdO/rh-In{sub 2}O{sub 3}) using synchrotron-based in situ X-ray diffraction experiments at temperatures up to 500 °C. rh-In{sub 2}O{sub 3} is a meta-stable In{sub 2}O{sub 3} polymorph that is prone to gas-phase dependent phase transformation to cubic In{sub 2}O{sub 3} (c-In{sub 2}O{sub 3}). Cross-influence of metal-support interaction and phase transformation can therefore be expected in similar temperature regimes. To separate both effects, comparable experiments have also been conducted on pure rh-In{sub 2}O{sub 3}. Phase transformation of pure rh-In{sub 2}O{sub 3} to cubic In{sub 2}O{sub 3} in hydrogen occurs between 415 °C and 450 °C. On Pd/rh-In{sub 2}O{sub 3}, a sequence of PdO reduction to Pd metal, followed by PdH{sub 0.706} hydride formation and subsequently, InPd and In{sub 3}Pd{sub 2} intermetallic compound formation have been observed between 30 °C and 500 °C. After the intermetallic compound formation is finished at around 400 °C, the phase transformation to c-In{sub 2}O{sub 3} sets in at exactly the same temperature as on pure rh-In{sub 2}O{sub 3} and extends over the same temperature range. This proves that the phase transformation of rh-In{sub 2}O{sub 3} to c-In{sub 2}O{sub 3} is not influenced by the reduction and the intermetallic compound formation. In contrast to Pd on c-In{sub 2}O{sub 3}, In-Pd compound formation from rh-In{sub 2}O{sub 3} occurs at much lower temperatures (230 °C vs. 300 °C), despite finally approaching the same compound stoichiometries (InPd and In{sub 3}Pd{sub 2}). This points to a high structural stability of reduced rh-In{sub 2}O{sub 3}/stability of oxygen vacancies (compared to c-In{sub 2}O{sub 3}) as well as to facilitated diffusion of reduced In(-O) species at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

The static electric dipole polarizability of a system is a measure of the binding of its electrons. In density functional theory calculations, this binding is weakened by the presence of unphysical self-interaction in the density functional approximation (DFA), leading to overestimates of polarizabilities. In this work, to investigate this systematically we compare polarizabilities for the atoms from H to Ar and their anions and cations calculated in several DFAs and the corresponding self-interaction-corrected (SIC) DFAs with experiment and with high-level quantum chemistry reference values. The SIC results are obtained using the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. Removing self-interaction generally leads to smaller polarizabilities that agree significantly better with reference values. In conclusion, we find that FLO-SIC improves the performance of the local spin density approximation and the generalized gradient approximation (GGA) for polarizabilities to a quality that is comparable to so-called rung 4 functionals, but slightly degrades the performance of the strongly constrained and appropriately normed meta-GGA functional.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Evolution of magnetic interactions in Sb-substituted MnBi 2 Te 4

The Mn(Bi 1–x Sb x ) 2 Te 4 series is purported to span from an antiferromagnetic (AF) topological insulator at x = 0 to a trivial AF insulator at x = 1. Here we report on neutron diffraction and inelastic neutron scattering studies of the magnetic interactions across this series. All compounds measured possess ferromagnetic (FM) triangular layers and we find a crossover from AF to FM interlayer coupling near x = 1 for our samples. The large spin gap at x = 0 closes rapidly and the average FM exchange interactions within the triangular layer increase with Sb substitution. Similar to a previous study of MnBi 2 Te 4 , we find severe spectral broadening which increases dramatically across the compositional series. In addition to broadening, we observe an additional sharp magnetic excitation in MnSb 2 Te 4 that may indicate the development of local magnetic modes originating from antisite disorder between Mn and Sb sublattices. Here, the results suggest that both substitutional and antisite disorder contribute substantially to the magnetism in Mn(Bi 1–x Sb x ) 2 Te 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Multifactor Interactions and the Air Traffic Controller: The Interaction of Situation Awareness and Workload in Association with Automation

Air traffic controllers (ATCOs) must maintain a consistently high level of human performance in order to maintain flight safety and efficiency. In current control environments, performance-influencing factors such as workload, fatigue and situation awareness (SA) can co-occur, and interact, to affect performance. However, multifactor influences and the association with performance are under-researched. This study utilized a high fidelity human in the loop enroute air traffic control simulation to investigate the relationship between workload, situation awareness and ATCO performance. The study aimed to replicate and extend Edwards, Sharples, Wilson and Kirwan's (2012) previous study and confirm multifactor interactions with a participant sample of ex-controllers. The study also aimed to extend Edwards et al.'s previous research by comparing multifactor relationships across 4 automation conditions. Results suggest that workload and SA may interact to produce a cumulative impact on controller performance, although the effect of the interaction on performance may be dependent on the context and amount of automation present. Findings have implications for human-automation teaming in air traffic control, and the potential prediction and support of ATCO performance.

Workload↗
DOE OSTI2018

The cytoskeletal protein Zyxin interacts with the zinc-finger transcription factor Zic1 and plays the role of a scaffold for Gli1 and Zic1 interactions during early development of Xenopus laevis

Highlights: • Zyxin can interact with the transcription factor Zic1. • Zyxin, Zic1 and Gli1 can form a triple complex in the nucleus. • Triple complex Gli1 + Zic + Zyxin enhances the activity of Gli1 + Zic complex. We have shown recently that the cytoskeletal protein Zyxin participates in the fine tuning of the neural plate pattering in Xenopus laevis embryos by modulating activity of one of the effectors of Hedgehog (Shh) signaling cascade, the transcription factor Gli1. In the present work, we show that Zyxin can also interact with the potential modulator of the Shh pathway, the transcription factor Zic1. The interaction of proteins occurs primarily by mean of the zinc-finger domain of Zic1 and 2nd LIM domain of Zyxin. Moreover, we have also revealed the ability of the Zyxin, Zic1 and Gli1 to form a ternary complex. The activity of this complex resembles that of the previously described by other authors protein complex formed by Gli1 and Zic1, amplifying effect of the latter. The data obtained provide evidence for the scaffolding role of Zyxin for Gli1 and Zic1 interactions and confirm its role in the regulation of Shh signaling cascade.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Wildfire-Power Grid Interactions: Feedback, Impacts, Monitoring, Modeling, and Mitigation Strategies

Wildfires are increasingly interacting with electric power systems through a two-way hazard chain: fires damage grid assets and trigger cascading outages, while grid faults can ignite new fires under hot, dry, and windy conditions. This review synthesizes the state of knowledge across five domains: (i) physical impacts of flames, heat, and smoke on lines, towers, insulators, and substations; (ii) power-infrastructure-initiated ignitions via conductor clash, high-impedance faults, and corona discharge; (iii) widespread blackouts and disproportionate societal impacts; (iv) multi-scale monitoring spanning laboratory tests, in-situ and grid-integrated sensors, and Earth observation; (v) coupled modeling that links fire behavior with grid operations; and (vi) technological and strategic mitigation pathways spanning prevention, response, and recovery. We integrate these domains into a novel 'feedback-aware' socio-technical framework. Through a longitudinal analysis (2005-2025) of global incidents, we identify that while vegetation contact remains the most frequent ignition source, aging infrastructure failure has emerged as a critical driver of catastrophic 'mega-fires'. We further identify persistent gaps, including limited interoperability of high-frequency grid and environmental data, scarce real-time data assimilation, and under-developed equity metrics for outage management. We conclude by outlining a research agenda to (1) deploy interoperable sensing architectures, (2) advance feedback-coupled fire-grid simulations, and (3) evaluate mitigation portfolios through techno-economic and fairness lenses. Recognizing wildfire-grid interactions as coupled socio-technical systems is essential for protecting infrastructure and communities and for ensuring reliable, sustainable electricity in a changing world.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO 3 ) 2 (M = Cu and Mn)

We report magnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However, engineering the appropriate ensemble of coupled degrees of freedom necessary for enhanced DM exchange has remained elusive for polar magnets. Here, we study how spin and orbital components influence the capability of promoting the magnetic interaction by studying two magnetic polar materials, α-Cu(IO 3 ) 2 ( 2 D) and Mn(IO 3 ) 2 ( 6 S), and connecting their electronic and magnetic properties with their structures. The chemically controlled low-temperature synthesis of these complexes resulted in pure polycrystalline samples, providing a viable pathway to prepare bulk forms of transition-metal iodates. Rietveld refinements of the powder synchrotron X-ray diffraction data reveal that these materials exhibit different crystal structures but crystallize in the same polar and chiral P2 1 space group, giving rise to an electric polarization along the b-axis direction. The presence and absence of an evident phase transition to a possible topologically distinct state observed in α-Cu(IO 3 ) 2 and Mn(IO 3 ) 2 , respectively, imply the important role of spin–orbit coupling. Neutron diffraction experiments reveal helpful insights into the magnetic ground state of these materials. While the long-wavelength incommensurability of α-Cu(IO 3 ) 2 is in harmony with sizable asymmetric DM interaction and low dimensionality of the electronic structure, the commensurate stripe AFM ground state of Mn(IO 3 ) 2 is attributed to negligible DM exchange and isotropic orbital overlapping. The work demonstrates connections between combined spin and orbital effects, magnetic coupling dimensionality, and DM exchange, providing a worthwhile approach for tuning asymmetric interaction, which promotes evolution of topologically distinct spin phases.

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

Nitroxide Radical Polymer–Solvent Interactions and Solubility Parameter Determination

Redox-active polymers such as macromolecular nitroxide radicals have been studied as electrode materials for organic batteries and electronics. Polymer–solvent interactions are essential to processing and device performance, but macromolecular nitroxide radical–solvent interactions are currently not well described. In this work, the Hildebrand and Hansen solubility parameters of poly(2,2,6,6-tetramethylpiperidinyloxy-4-yl methacrylate) (PTMA), oxidized PTMA (PTMA + ), and PTMA’s precursor (PTMPM) are determined using both experimental and group contribution methods for the first time. This work indicates that the hydrogen-bonding Hansen solubility parameter (δ h ) and the solubility sphere radii (R) provide the best prediction of the macromolecular radical’s interaction with solvents. From these solubility parameters, the group contribution values for the nitroxide and oxoammonium cation were then calculated. It is shown that this information allows for the prediction of polymer–solvent interactions for other nitroxide-based macromolecular radicals. Lastly, the discovered solubility parameters are used to predict PTMA electrode formulations for batteries that outperform controls.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interaction of Hydrocarbons with Clays under Reservoir Conditions: In Situ Infrared and Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction for Expandable Clays with Variably Wet Supercritical Methane

The results from novel in situ high-pressure nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and X-ray diffraction (XRD) investigation of the interaction of the smectite hectorite with variably wet supercritical methane (scCH4) at 90 bar and 323 K (hydrostatic conditions equivalent to ~1 km depth) show that CH4 occurs in the clay interlayers, in pores external to the individual clay particles, and as bulk fluid. The occupancy of each environment depends on the relative humidity (RH) of the CH4-rich fluid and the hydration energy and size of the charge-balancing cation. As RH increases, the fraction of interlayer and interparticle CH4 decreases, although with Cs+, addition of a small amount of H2O initially increases CH4 uptake. Maximum interlayer CH4 adsorption occurs when the mean basal spacing just permits methane intercalation (~11.5 Å) and never below this basal spacing. It is also higher with divalent cations than with monovalent cations. The data show that CH4 adsorption occurs predominantly via a weak dispersion interaction with the clay and that its intercalation occurs via a passive space-filling hydrophobic mechanism. The results suggest that, under reservoir conditions, smectite interlayers may provide a reservoir for CH4 under low-water conditions.

Bowers, Geoffrey M.↗
DOE OSTI2025

Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers

The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.

Group theory↗
DOE OSTI2021

Interactions between microbial diversity and substrate chemistry determine the fate of carbon in soil.

Microbial decomposition drives the transformation of plant-derived substrates into microbial products that form stable soil organic matter (SOM). Recent theories have posited that decomposition depends on an interaction between SOM chemistry with microbial diversity and resulting function. Here, we explicitly test these theories by coupling quantitative stable isotope probing and metabolomics to track the fate of 13C enriched substrates that vary in chemical composition as they are assimilated by microbes and transformed into new metabolic products in soil. We found that mycorrhizal-driven differences in forest nutrient economies (e.g., nutrient cycling, microbial competition) led to arbuscular mycorrhizal (AM) soils harboring greater micro8ial diversity than ectomycorrhizal (ECM) soils. When incubated with 13C enriched substrates, substrate type drove shifts in the identity of active decomposers and their metabolic products in the highly diverse AM soils. The decomposition pathways were more static in the less diverse, ECM soil. Importantly, the majority of these shifts were driven by taxa only present in the AM soil suggesting a strong link between microbial identity and specialized function. Collectively, these results highlight an important interaction between ecosystem-level processes and microbial diversity; whereby the identity and function of active decomposers impacts the composition of decomposition products that can form stable SOM.

Raczka, Nanette↗
DOE OSTI2025

Facet-dependent growth and dissolution of hematite resulting from autocatalytic interactions with Fe(II) and oxalic acid

The ability to simultaneously monitor the flux of iron atoms within the solution and solid phases can provide considerable insight into mechanisms of iron oxide mineral transformations. The autocatalytic interaction between hematite and Fe(II)-oxalate has long been of interest for its environmental and industrial relevance. In this study we take advantage of iron isotopic labelling and mass-sensitive imaging at the single particle scale to determine how changes in solution composition correlate with the morphologic evolution of faceted, micrometer-sized hematite platelets. Net dissolution is confirmed through analyses of aqueous iron chemistry, as well as by quantitative atomic force microscopy. Isotopic mapping techniques show that Fe(II) readily adsorbs to (001) and (012) surfaces in the absence of oxalate, but when oxalate is present selective dissolution of the (001) surface prevails and 57Fe deposition via recrystallization is not observed. Comparison between particle microtopographies following reaction with Fe(II), oxalate, and Fe(II)-oxalate show substantially different behavior, consistent with distinct mechanisms of interaction with hematite surfaces. The extensive characterization conducted on the coupled solution/solid dynamics in this system provides new insight for distinguishing crystal growth, dissolution, and recrystallization processes.

Taylor, Sandra D. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2022

Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B,23, 5048 (1981)] self-interaction-correction(PZSIC), as well two variations of the recently developed, locally scaled self-interaction correction (LSIC) [Zope et al.,J. Chem. Phys.151, 214108 (2019)] to study the barrier heights of the BH76 benchmark dataset. Our results show that both PZSIC and especially the LSIC methods improve the barrier heights relative to the local density approximation(LDA). The version of LSIC that uses the iso-orbital indicator z as a scaling factor gives a more consistent improvement than an alternative version that uses an orbital-dependent factor based on the ratio of orbital densities to the total electron density. We show that LDA energies evaluated using the self-consistent and self-interaction-free PZSIC densities can be used to assess density-driven errors. Furthermore, the LDA reaction barrier errors for the BH76 set are found to contain significant density-driven errors for all types of reactions contained in the set, but the corrections due to adding SIC to the functional are much larger than those stemming from the density for the hydrogen transfer reactions and of roughy equal size for the non-hydrogen transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications. We investigate the HF interactions for atomic systems and small molecules, including Ti or Mn, by using Fermi–Löwdin orbital (FLO) based self-interaction corrected (SIC) density-functional theory. We calculate the Fermi contact (FC) and spin-dipole terms for the systems within the local density approximation (LDA) in the FLO-SIC method and compare them with the corresponding values without SIC within the LDA and generalized-gradient approximation (GGA), as well as experimental data. For the moderately heavy atomic systems (atomic number Z ≤ 25), we find that the mean absolute error of the FLO-SIC FC term is about 27 MHz (percentage error is 6.4%), while that of the LDA and GGA results is almost double that. Therefore, in this case, the FLO-SIC results are in better agreement with the experimental data. For the non-transition-metal molecules, the FLO-SIC FC term has the mean absolute error of 68 MHz, which is comparable to both the LDA and GGA results without SIC. For the seven transition-metal-based molecules, the FLO-SIC mean absolute error is 59 MHz, whereas the corresponding LDA and GGA errors are 101 and 82 MHz, respectively. Therefore, for the transition-metal-based molecules, the FLO-SIC FC term agrees better with experiment than the LDA and GGA results. We observe that the FC term from the FLO-SIC calculation is not necessarily larger than that from the LDA or GGA for all the considered systems due to the core spin polarization, in contrast to the expectation that SIC would increase the spin density near atomic nuclei, leading to larger FC terms.

Chemistry↗
DOE OSTI2022

Production and diffusion of H 2 O 2 during the interaction of a direct current pulsed atmospheric pressure plasma jet on a hydrogel

The interaction of cold atmospheric pressure plasma jets with hydrogels has been used as a model system to study the interaction of plasmas with tissues. In this study, we analyze the diffusion of reactive oxygen species (in particular H 2 O 2 ) and quantify the amount of plasma-produced H 2 O 2 species that penetrates into a gelatin hydrogel. We show that the diffusion constant of H 2 O 2 in 10% gelatin hydrogel is similar to its diffusion constant in water and that the production of H 2 O 2 in the hydrogel is significantly less than the production of H 2 O 2 in distilled water for the same plasma operation conditions suggesting that the scavenging of OH radicals at the plasma-gel interface significantly reduces the H 2 O 2 production.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

LiDAR Measurements to Investigate Farm-to-Farm Interactions at the AWAKEN Experiment

The exponential growth of wind energy and the need to exploit wind resources over areas with higher energy potential have led to the construction of neighboring wind turbines and farms with relatively small separation distances. As a result, for specific wind and atmospheric conditions, the wakes generated by an upstream wind farm may affect wind resources available for a downstream wind farm resulting in detrimental impacts on energy harvesting and structural loads for the downwind wind turbines. Distances between neighboring wind farms are typically larger than those associated with intra-wind-farm wake interactions, generating cumulative wakes whose characteristics might differ from those predicted through classical engineering wake models. These phenomena are referred to as farm-to-farm interactions. A better understanding and characterization of farm-to-farm interactions is one of the science goals tackled by the ongoing American WAKE experimeNt (AWAKEN). The site under investigation for this field campaign comprises two large wind farms in northern Oklahoma, USA, which are spaced roughly 5km apart along the prevailing South-North wind direction. To investigate possible interactions between these two wind farms, the WindFluX mobile LiDAR station has been deployed mainly to perform volumetric scans over their gap region. In this paper, preliminary results from these LiDAR volumetric scans will be discussed, specifically for a case with multiple wind turbine wakes evolving during the occurrence of a low-level jet.

17 WIND ENERGY↗