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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Interplay of orbital effects and nanoscale strain in topological crystalline insulators

Orbital degrees of freedom can have pronounced effects on the fundamental properties of electrons in solids. In addition to influencing bandwidths, gaps, correlation strength and dispersion, orbital effects have been implicated in generating novel electronic and structural phases. Here we show how the orbital nature of bands can result in non-trivial effects of strain on band structure. We use scanning–tunneling microscopy to study the effects of strain on the electronic structure of a heteroepitaxial thin film of a topological crystalline insulator, SnTe. By studying the effects of uniaxial strain on the band structure we find a surprising effect where strain applied in one direction has the most pronounced influence on the band structure along the perpendicular direction. Our theoretical calculations indicate that this effect arises from the orbital nature of the conduction and valence bands. Our results imply that a microscopic model capturing strain effects must include a consideration of the orbital nature of bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Emergence of electric-field-tunable interfacial ferromagnetism in 2D antiferromagnet heterostructures

Van der Waals (vdW) magnet heterostructures have emerged as new platforms to explore exotic magnetic orders and quantum phenomena. Here, we study heterostructures of layered antiferromagnets, CrI 3 and CrCl 3 , with perpendicular and in-plane magnetic anisotropy, respectively. Using magneto-optical Kerr effect microscopy, we demonstrate out-of-plane magnetic order in the CrCl 3 layer proximal to CrI 3 , with ferromagnetic interfacial coupling between the two. Such an interlayer exchange field leads to higher critical temperature than that of either CrI 3 or CrCl 3 alone. We further demonstrate significant electric-field control of the coercivity, attributed to the naturally broken structural inversion symmetry of the heterostructure allowing unprecedented direct coupling between electric field and interfacial magnetism. These findings illustrate the opportunity to explore exotic magnetic phases and engineer spintronic devices in vdW heterostructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Direct extraction of lithium from ores by electrochemical leaching

With the rapid increase in lithium consumption for electric vehicle applications, its price soared during the past decade. To secure a reliable and cost-effective supply chain, it is critical to unlock alternative lithium extraction resources beyond conventional brine. In this study, we develop an electrochemical method to directly leach lithium from α-phase spodumene. We find the H 2 O 2 promoter can significantly reduce the leaching potential by facilitating the electron transfer and changing the reaction path. Upon leaching, β-phase spodumene shows a typical phase transformation to HAlSi 2 O 6 , while leached α-phase remains its original crystal phase with a lattice shrinkage. To demonstrate the scale-up potential of electrochemical leaching, we design a catalyst-modified high-throughput current collector for high loading of suspended spodumene, achieving a leaching current of 18 mA and a leaching efficiency of 92.2%. Electrochemical leaching will revolutionize traditional leaching and recycling processes by minimizing the environmental footprint and energy consumption.

25 ENERGY STORAGE↗
DOE OSTI2024

Century-long timelines of herbarium genomes predict plant stomatal response to climate change

Abstract Dissecting plant responses to the environment is key to understanding whether and how plants adapt to anthropogenic climate change. Stomata, plants’ pores for gas exchange, are expected to decrease in density following increased CO 2 concentrations, a trend already observed in multiple plant species. However, it is unclear whether such responses are based on genetic changes and evolutionary adaptation. Here we make use of extensive knowledge of 43 genes in the stomatal development pathway and newly generated genome information of 191 Arabidopsis thaliana historical herbarium specimens collected over 193 years to directly link genetic variation with climate change. While we find that the essential transcription factors SPCH, MUTE and FAMA, central to stomatal development, are under strong evolutionary constraints, several regulators of stomatal development show signs of local adaptation in contemporary samples from different geographic regions. We then develop a functional score based on known effects of gene knock-out on stomatal development that recovers a classic pattern of stomatal density decrease over the past centuries, suggesting a genetic component contributing to this change. This approach combining historical genomics with functional experimental knowledge could allow further investigations of how different, even in historical samples unmeasurable, cellular plant phenotypes may have already responded to climate change through adaptive evolution.

Environmental Sciences & Ecology↗
DOE OSTI2021

Moiré nematic phase in twisted double bilayer graphene

Graphene moiré superlattices display electronic flat bands. At integer fillings of these flat bands, energy gaps due to strong electron-electron interactions are generally observed. However, the presence of other correlation-driven phases in twisted graphitic systems at non-integer fillings is unclear. Here, we report the existence of threefold rotational symmetry breaking in twisted double bilayer graphene. Using spectroscopic imaging over large and uniform areas to characterize the direction and degree of C 3 symmetry breaking, we find it to be prominent only at energies corresponding to the flat bands and nearly absent in the remote bands. We demonstrate that the magnitude of the rotational symmetry breaking does not depend on the degree of the heterostrain or the displacement field, being instead a manifestation of an interaction-driven electronic nematic phase. We show that the nematic phase is a primary order that arises from the normal metal state over a wide range of doping away from charge. Furthermore, our modelling suggests that the nematic instability is not associated with the local scale of the graphene lattice, but is an emergent phenomenon at the scale of the moiré lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Elemental zoning enhances mass transport in zeolite catalysts for methanol to hydrocarbons

Mass transport limitations in zeolite catalysts pose major hurdles for their optimal performance in diverse chemical reactions. Most approaches to reduce these restrictions focus on the synthesis of either hierarchical or nanosized zeolites. Here we demonstrate that the existence of a siliceous, catalytically inactive exterior rim on ZSM-5 particles dramatically reduces the diffusion limitations, which leads to an enhanced catalyst lifetime for the methanol-to-hydrocarbon reaction. In this study, our findings reveal that binary inorganic and organic structure-directing agents enable a one-pot synthesis of Si-zoned ZSM-5 catalysts with diffusion properties that are characteristic of particles with a much smaller size. Operando ultraviolet–visible light diffuse reflectance spectroscopy reveals a marked reduction in external coking among Si-zoned samples. Molecular dynamics simulations to assess the diffusion of methanol and benzene in siliceous pores and in those with Brønsted acids reveal substantially reduced transport limitations in zoned regions, consistent with the improved catalyst activity of Si-zoned zeolites relative to that of ZSM-5 with a homogeneous acid-site distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Optical/X-ray/radio view of Abell 1213: A galaxy cluster with anomalous diffuse radio emission

Context. Abell 1213, a low-richness galaxy system, is known to host an anomalous radio halo detected in data of the Very Large Array (VLA). It is an outlier with regard to the relation between the radio halo power and the X-ray luminosity of the parent clusters. Aims. Our aim is to analyze the cluster in the optical, X-ray, and radio bands to characterize the environment of its diffuse radio emission and to shed new light on its nature. Methods. We used optical data from the Sloan Digital Sky Survey to study the internal dynamics of the cluster. We also analyzed archival XMM-Newton X-ray data to unveil the properties of its hot intracluster medium. Finally, we used recent data from the LOw Frequency ARray (LOFAR) at 144 MHz, together with VLA data at 1.4 GHz, to study the spectral behavior of the diffuse radio source. Results. Both our optical and X-ray analysis reveal that this low-mass cluster exhibits disturbed dynamics. In fact, it is composed of several galaxy groups in the peripheral regions and, in particular, in the core, where we find evidence of substructures oriented in the NE–SW direction, with hints of a merger nearly along the line of sight. The analysis of the X-ray emission adds further evidence that the cluster is in an unrelaxed dynamical state. At radio wavelengths, the LOFAR data show that the diffuse emission is ~510 kpc in size. Moreover, there are hints of low-surface-brightness emission permeating the cluster center. Conclusions. The environment of the diffuse radio emission is not what we would expect for a classical halo. The spectral index map of the radio source is compatible with a relic interpretation, possibly due to a merger in the N–S or NE–SW directions, in agreement with the substructures detected through the optical analysis. The fragmented, diffuse radio emissions at the cluster center could be attributed to the surface brightness peaks of a faint central radio halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Direct imaging of both ferroelectric and antiferromagnetic domains in multiferroic BiFeO{sub 3} single crystal using x-ray photoemission electron microscopy

In this work, we propose to study the magnetic and ferroelectric configurations in ferroelectric multidomain BiFeO{sub 3} single crystals. Using x-ray (magnetic) linear dichroism in a photoemission electron microscope (X-PEEM), we are able to directly image both the antiferromagnetic and ferroelectric domains. We find that inside one single ferroelectric domain several antiferromagnetic domains coexist. This is different from what was observed on epitaxial thin films, where the ferroelectric domains perfectly match the antiferromagnetic ones, but also from previous neutron measurements on ferroelectric monodomain single-crystals for which one single antiferromagnetic domain was identified. This underlines the fundamental differences between thin films, bulk samples, and single versus ferroelectric multidomain samples.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Impact of Xe partial pressure on the production of excimer vacuum ultraviolet emission for plasma display panels

In this work, the effect of the Xe partial pressure on the excimer vacuum ultraviolet (VUV) emission intensity of the plasma display panels is investigated, both by measuring the spectral emission directly and by two-dimensional simulations. Experimentally, we find that at the high Xe partial pressure levels, there is an supra-linear increase of excimer VUV radiation and that determines the strong increase of luminance at the high pressures and high voltage. Due to the increase of the luminance and the almost unchanged discharge current, the luminous efficacy strongly increases with the Xe partial pressure. In addition, we also investigated the dynamics of the VUV generation, by measuring the decay time of the excimer VUV light as a function of the gas pressure. It is found that the decay time decreases with the increase of gas pressure. The spatial characteristics of the excimer VUV emission are also discussed. Different from the Ne and near-infrared emission, the excimer VUV emission is generated near the surface of the electrodes and increases uniformly on both sides of the anode and cathode (i.e., the bulk plasma region). Most importantly, it is found that the VUV production occurs during the afterglow period, while it is almost zero at the moment of the discharge itself. From the simulations, it can be seen that the Xe{sub 2}*({sup 3}{Sigma}{sub u}{sup +}) excimer species, which are generated from Xe*(1s{sub 5}), play a dominant role in the excimer VUV emission output at the high Xe partial pressure. The two-dimensional simulations also show that the strong increase of Xe excimer excitation states in the case of high pressure is mainly the result of the high conversion efficiency of the Xe excimer states, especially in the afterglow period. Due to the high conversion efficiency of Xe excitation species to Xe excimer species by the high collision rate in the case of high pressure, there is a strong increase of excimer VUV production, especially from the cathode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ferroelectric switching of poly(vinylidene difluoride-trifluoroethylene) in metal-ferroelectric-semiconductor non-volatile memories with an amorphous oxide semiconductor

Ferroelectric polarization switching of poly(vinylidene difluoride-trifluoroethylene) is investigated in different thin-film device structures, ranging from simple capacitors to dual-gate thin-film transistors (TFT). Indium gallium zinc oxide, a high mobility amorphous oxide material, is used as semiconductor. We find that the ferroelectric can be polarized in both directions in the metal-ferroelectric-semiconductor (MFS) structure and in the dual-gate TFT under certain biasing conditions, but not in the single-gate thin-film transistors. These results disprove the common belief that MFS structures serve as a good model system for ferroelectric polarization switching in thin-film transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tuning negative differential resistance in single-atomic layer boron-silicon sheets

Using density functional theory and nonequilibrium Green's function formalism for quantum transport calculation, we have quantified the ballistic transport properties along different directions in two-dimensional boron-silicon (B-Si) compounds, as well as the current response to bias voltage. The conductance of the most B-Si devices is higher than the conductance of one-atom-thick boron and silicene. Furthermore, the negative differential resistance phenomenon can be found at certain B-Si stoichiometric composition, and it occurs at various bias voltages. Also, the peak-to-valley ratio is sensitive to the B-Si composition and dependent of the direction considered for B-Si monolayers. The present findings could be helpful for applications of the single-atomic layer B-Si sheets in the field of semiconductor devices or low-dimensional electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Formation of edge pressure pedestal and reversed magnetic shear due to toroidal rotation in a tokamak equilibrium

Toroidal rotation is well known to play significant roles in the edge transport and L-H transition dynamics of tokamaks. Our recent calculation finds that a sufficiently strong localized toroidal rotation can directly bring out the formation of edge pressure pedestal with reversed magnetic shear that is reminiscent of an H-mode plasma, purely through the effects of toroidal rotation on the tokamak MHD equilibrium itself. In particular, the enhanced edge toroidal rotation enables a substantial peaking of the parallel current profile near edge in higher β regimes, which leads to the flattening or reversal of the local q (safety factor) profile. Here the formation of pressure pedestal along with the reversed magnetic shear region is shown to be the natural outcome of the MHD tokamak equilibrium in a self-consistent response to the presence of a localized toroidal rotation typically observed in H-mode or QH-mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Binding site for coenzyme A revealed in the structure of pyruvate:ferredoxin oxidoreductase from Moorella thermoacetica

Pyruvate:ferredoxin oxidoreductase (PFOR) is a microbial enzyme that uses thiamine pyrophosphate (TPP), three [4Fe-4S] clusters, and coenzyme A (CoA) in the reversible oxidation of pyruvate to generate acetyl-CoA and carbon dioxide. The two electrons that are generated as a result of pyruvate decarboxylation are used in the reduction of low potential ferredoxins, which provide reducing equivalents for central metabolism, including the Wood–Ljungdahl pathway. PFOR is a member of the 2-oxoacid:ferredoxin oxidoreductase (OFOR) superfamily, which plays major roles in both microbial redox reactions and carbon dioxide fixation. Here, we present a set of crystallographic snapshots of the best-studied member of this superfamily, the PFOR from Moorella thermoacetica ( Mt PFOR). These snapshots include the native structure, those of lactyl-TPP and acetyl-TPP reaction intermediates, and the first of an OFOR with CoA bound. These structural data reveal the binding site of CoA as domain III, the function of which in OFORs was previously unknown, and establish sequence motifs for CoA binding in the OFOR superfamily. Mt PFOR structures further show that domain III undergoes a conformational change upon CoA binding that seals off the active site and positions the thiolate of CoA directly adjacent to the TPP cofactor. Finally, these structural findings provide a molecular basis for the experimental observation that CoA binding accelerates catalysis by 10 5 -fold.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Public data from three US states provide new insights into well integrity

Significance There are over 900,000 active oil and gas wells in the United States. Estimates of the percentage of these wells that leak during their lifetime have been limited by data availability. We mined publicly available records from state regulatory databases and synthesized the results of various well testing methods into a uniform dataset that describes the integrity of 105,031 wells. Our analysis of the dataset provides insight into regional well leakage frequencies in three US states (Colorado, New Mexico, and Pennsylvania), spatial and temporal leakage trends among vertical and directional wells, and the characteristics of leaked fluids. Our findings demonstrate the value of statewide well testing programs and highlight the challenges of interpreting disparate interjurisdictional well testing data.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2015

Antigenic Determinants of the Bilobal Cockroach Allergen Bla g 2

Bla g 2 is a major indoor cockroach allergen associated with the development of asthma. Antigenic determinants on Bla g 2 were analyzed by mutagenesis based on the structure of the allergen alone and in complex with monoclonal antibodies that interfere with IgE antibody binding. The structural analysis revealed mechanisms of allergen-antibody recognition through cation-π interactions. Single and multiple Bla g 2 mutants were expressed in Pichia pastoris and purified. The triple mutant K132A/K251A/F162Y showed an ~100-fold reduced capacity to bind IgE, while preserving the native molecular fold, as proven by x-ray crystallography. This mutant was still able to induce mast cell release. T-cell responses were assessed by analyzing Th1/Th2 cytokine production and the CD4+ T-cell phenotype in peripheral blood mononuclear cell cultures. Although T-cell activating capacity was similar for the KKF mutant and Bla g 2 based on CD25 expression, the KKF mutant was a weaker inducer of the Th2 cytokine IL-13. Furthermore, this mutant induced IL-10 from a non-T-cell source at higher levels that those induced by Bla g 2. Lastly, our findings demonstrate that a rational design of site-directed mutagenesis was effective in producing a mutant with only 3 amino acid substitutions that maintained the same fold as wild type Bla g 2. These residues, which were involved in IgE antibody binding, endowed Bla g 2 with a T-cell modulatory capacity. The antigenic analysis of Bla g 2 will be useful for the subsequent development of recombinant allergen vaccines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Multi-wavelength photometry of the T Tauri binary V582 Mon (KH 15D): A new epoch of occultations

We present multi-wavelength (VRIJHK) observations of KH 15D obtained in 2012/2013, as well as a master table of standard photometry spanning the years 1967 to 2013. The system is a close, eccentric T Tauri binary embedded in an inclined precessing circumbinary (CB) ring. The most recent data show the continued rise of star B with respect to the trailing edge of the occulting horizon as the system's maximum brightness steadily increases. The wealth of data in time and wavelength domains allows us to track the long-term CCD color evolution of KH 15D. We find that the V – I behavior is consistent with direct and scattered light from the composite color of two stars with slightly different temperatures. There is no evidence for any reddening or bluing associated with extinction or scattering by interstellar-medium-size dust grains. Furthermore, we probe the system's faint phase behavior at near-infrared wavelengths in order to investigate extinction properties of the ring and signatures of a possible shepherding planet sometimes invoked to confine the CB ring at ∼5 AU. The wavelength independence of eclipse depth at second contact is consistent with the ring material being fully opaque to 2.2 μm. The color-magnitude diagrams demonstrate excess flux in J and H at low light levels, which may be due to the presence of a hot, young Jupiter-mass planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

TWO BEYOND-PRIMITIVE EXTRASOLAR PLANETESIMALS

Using the Cosmic Origins Spectrograph on board the Hubble Space Telescope, we have obtained high-resolution ultraviolet observations of GD 362 and PG 1225-079, two helium-dominated, externally polluted white dwarfs. We determined or placed useful upper limits on the abundances of two key volatile elements, carbon and sulfur, in both stars; we also constrained the zinc abundance in PG 1225-079. In combination with previous optical data, we find strong evidence that each of these two white dwarfs has accreted a parent body that has evolved beyond primitive nebular condensation. The planetesimal that accreted onto GD 362 had a bulk composition roughly similar to that of a mesosiderite meteorite based on a reduced chi-squared comparison with solar system objects; however, additional material is required to fully reproduce the observed mid-infrared spectrum for GD 362. No single meteorite can reproduce the unique abundance pattern observed in PG 1225-079; the best fit model requires a blend of ureilite and mesosiderite material. From a compiled sample of nine well-studied polluted white dwarfs, we find evidence for both primitive planetesimals, which are a direct product from nebular condensation, as well as beyond-primitive planetesimals, whose final compositions were mainly determined by post-nebular processing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ROLE OF MAGNETIC FIELD STRENGTH AND NUMERICAL RESOLUTION IN SIMULATIONS OF THE HEAT-FLUX-DRIVEN BUOYANCY INSTABILITY

The role played by magnetic fields in the intracluster medium (ICM) of galaxy clusters is complex. The weakly collisional nature of the ICM leads to thermal conduction that is channeled along field lines. This anisotropic heat conduction profoundly changes the instabilities of the ICM atmosphere, with convective stabilities being driven by temperature gradients of either sign. Here, we employ the Athena magnetohydrodynamic code to investigate the local non-linear behavior of the heat-flux-driven buoyancy instability (HBI) relevant in the cores of cooling-core clusters where the temperature increases with radius. We study a grid of two-dimensional simulations that span a large range of initial magnetic field strengths and numerical resolutions. For very weak initial fields, we recover the previously known result that the HBI wraps the field in the horizontal direction, thereby shutting off the heat flux. However, we find that simulations that begin with intermediate initial field strengths have a qualitatively different behavior, forming HBI-stable filaments that resist field-line wrapping and enable sustained vertical conductive heat flux at a level of 10%-25% of the Spitzer value. While astrophysical conclusions regarding the role of conduction in cooling cores require detailed global models, our local study proves that systems dominated by the HBI do not necessarily quench the conductive heat flux.

79 ASTRONOMY AND ASTROPHYSICS↗