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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Control of Domain Structures in Multiferroic Thin Films through Defect Engineering

Domain walls (DWs) have become an essential component in nanodevices based on ferroic thin films. The domain configuration and DW stability, however, are strongly dependent on the boundary conditions of thin films, which make it difficult to create complex ordered patterns of DWs. Here, it is shown that novel domain structures, that are otherwise unfavorable under the natural boundary conditions, can be realized by utilizing engineered nanosized structural defects as building blocks for reconfiguring DW patterns. It is directly observed that an array of charged defects, which are located within a monolayer thickness, can be intentionally introduced by slightly changing substrate temperature during the growth of multiferroic BiFeO 3 thin films. These defects are strongly coupled to the domain structures in the pretemperature-change portion of the BiFeO 3 film and can effectively change the configuration of newly grown domains due to the interaction between the polarization and the defects. Thus, two types of domain patterns are integrated into a single film without breaking the DW periodicity. The potential use of these defects for building complex patterns of conductive DWs is also demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phases of inflation

Motivated by the 4d effective field theories for closed string axions in Type II string compactifications with D-branes, we consider chiral gauge theories coupled to multiple axions. We discuss how well-known non-perturbative dynamical phenomena, such as gauge instantons, fermion confinement and Nambu-Jona-Lasinio interactions, give rise to non-trivial vacuum configurations in the IR. The fluctuations about the IR vacuum are captured by some remaining closed string axions and infladrons (scalar chiral condensate excitations), which acquire dynamical masses. By employing the full power of the effective field theory, we investigate the applicability of these IR theories as inflationary models (natural, monodromy, Starobinsky) and connect different types of inflationary scenarios to different phases of the non-Abelian gauge theory or the Nambu-Jona-Lasinio four-fermion couplings. The back-reaction of the infladrons flattens the axion potential in natural-like inflationary models, such that the tension with current CMB data with respect to the spectral index and the tensor-to-scalar ratio can be partially alleviated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Binding of gold(III) with silver(I) dipropyldithiocarbamate: supramolecular self-assembly (role of secondary Au…S and Ag…S bonds) and thermal behavior of the ionic-polymer complex ([Au(S{sub 2}CNPr{sub 2}){sub 2}][AgCl{sub 2}]){sub n}

The double ionic-polymer complex ([Au(S{sub 2}CNPr{sub 2}){sub 2}][AgCl{sub 2}]){sub n} (1) was prepared as an individual fixation form of gold(III) from NaCl solutions with silver(I) dipropyldithiocarbamate and was characterized by single-crystal X-ray diffraction and {sup 13}C magic-angle spinning (MAS) NMR spectroscopy. The structure of 1 comprises two nonequivalent centrosymmetric complex cations [Au(S{sub 2}CNPr{sub 2}){sub 2}]{sup +} (A and B) and the discrete linear anion [AgCl{sub 2}]{sup –}. Gold(III) cations are linked by pairs of unsymmetrical secondary Au…S bonds to form linear supramolecular chains (…A…B…)n. Neighboring cations are additionally linked by [AgCl{sub 2}]{sup –} anions via secondary Ag…S and Cl…S bonds, the anions being involved in the overall stabilization of the supramolecular structure. The cation–anion interactions lead to a distortion of the linear configuration of the [AgCl{sub 2}]{sup –} anion. The character of thermolysis of 1 accompanied by quantitative regeneration of bound Au and Ag was established by simultaneous thermal analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Systematics of the α-decay fine structure in even–even nuclei

We describe α-transitions to low-lying states in even–even nuclei with Z>50,N>82 using the Coherent State Model (CSM). We reproduce the energy levels and electromagnetic transition rates between the states of the ground band employing two parameters, namely the deformation parameter and the strength of the harmonic CSM Hamiltonian. The B(E2) values are described in terms of an effective charge which depends linearly on the deformation parameter. The treatment of the α-emission process is based on an α–daughter interaction containing a monopole component, calculated through a double folding procedure with a M3Y interaction plus a repulsive core simulating the Pauli principle, and a quadrupole–quadrupole (QQ) interaction. The decaying states are identified with the lowest narrow outgoing resonances obtained through the coupled channels method. The α-branching ratios to 2{sup +} states are reproduced by means of the QQ strength. This interaction strength can be fitted with a linear dependence on the deformation parameter, as predicted by the CSM. The theoretical intensities to 4{sup +} and 6{sup +} states are in reasonable agreement with available experimental data. Predictions are made for spherical, transitional and well deformed even–even α-emitters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Crystal structure of the human glial fibrillary acidic protein 1B domain

Highlights: • The first crystal structure of the human GFAP 1B domain was determined. • Two parallel coiled-coils pack together lengthwise in an antiparallel configuration. • H-bonds, salt bridges, and hydrophobic interactions stabilize the homotetramer. • Alexander disease mutations disrupt the interactions and the GFAP filament network. Glial fibrillary acidic protein (GFAP) is a homopolymeric type III intermediate filament (IF) that plays essential roles in cell migration, mitosis, development, and signaling in astrocytes and a specific type of glial cells. Its overexpression and genetic mutations lead to abnormal IF networks and accumulation of Rosenthal fibers, which results in the fatal neurodegenerative disorder Alexander disease. Herein, we present the first crystal structure of human GFAP spanning the central coiled-coil 1B domain at 2.5 Å resolution. The domain forms a tetramer comprising two equivalent parallel coiled-coil dimers that pack together in an antiparallel manner. Its assembly is stabilized by extensive networks of intermolecular hydrogen bonds, salt bridges, and hydrophobic interactions. Furthermore, mapping of the GFAP mutations associated with Alexander disease reveals that most involve residues buried in the core of the interface, and are likely to disrupt the intermolecular interactions and/or introduce steric clashes, thereby decreasing GFAP solubility and promoting aggregation. Based on our structural analysis and previous biochemical studies, we propose that GFAP assembles in the A11 mode in which coiled-coil 1B dimers lie in close axial proximity in an antiparallel fashion to provide a stable tetrameric platform for the organization of the GFAP filament.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗
DOE OSTI2022

Effect of Composition and Local Environment on CO 2 Adsorption on Nickel and Magnesium Oxide Solid Solutions

CO 2 adsorption energies on the (100) surfaces of a nickel oxide doped with Mg, magnesium oxide doped with Ni, and their 50:50 solid solution were calculated using density functional theory. The composition and atomic arrangement of the adsorption site was varied to understand how the local environment affects CO 2 adsorption and the basicity of the surfaces at the atomic level. The dispersive and electronic contributions to the adsorption energies were quantified, and the results indicate that the variation of the adsorption energy with adsorption site configuration and metal composition is dominated by electronic interactions. Interestingly, for magnesium oxide doped with nickel, a single substitution can create stronger CO 2 binding sites, which implies stronger basic sites, even though nickel oxide is less basic than magnesium oxide. The effect of double substitution at the binding site can be reasonably approximated by summing the effects of single substitutions. Furthermore, this work provides guidance for the preparation of metal oxides with tailored Lewis basicity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)

Atomic and molecular self-assembly are key phenomena that underpin many important technologies. Typically, thermally enabled diffusion allows a system to sample many areas of configurational space, and ordered assemblies evolve that optimize interactions between species. Herein we describe a system in which the diffusion is quantum tunneling in nature and report the self-assembly of H atoms on a Cu(111) surface into complex arrays based on local clustering followed by larger scale islanding of these clusters. By scanning tunneling microscope tip-induced scrambling of H atom assemblies, we are able to watch the atomic scale details of H atom self-assembly in real time. The ordered arrangements we observe are complex and very different from those formed by H on other metals that occur in much simpler geometries. We contrast the diffusion and assembly of H with D, which has a much slower tunneling rate and is not able to form the large islands observed with H over equivalent time scales. Using density functional theory, we examine the interaction of H atoms on Cu(111) by calculating the differential binding energy as a function of H coverage. At the temperature of the experiments (5 K), H(D) diffusion by quantum tunneling dominates. The quantum-tunneling-enabled H and D diffusion is studied using a semiclassically corrected transition state theory coupled with density functional theory. This system constitutes the first example of quantum-tunneling-enabled self-assembly, while simultaneously demonstrating the complex ordering of H on Cu(111), a catalytically relevant surface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

The Impact of Variable Land-Atmosphere Coupling on Convective Cloud Populations Observed During the 2016 HI-SCALE Field Campaign

We use a Large Eddy Simulation (LES) model with a nested domain configuration (297 and 120 km wide) and an interactive land surface parameterization to simulate the complex population of shallow clouds observed on August 30, 2016 during the Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) campaign conducted in north-central Oklahoma. Shallow convective clouds first formed over southeast Oklahoma and then spread towards the northwest into southern Kansas. By the early afternoon, the relatively uniform shallow cloud field became more complex in which some regions became nearly cloud free and in other regions larger shallow clouds developed with some transitioning to deeper, precipitating convection. We show that the model reproduces the observed heterogeneity in the cloud populations only when realistic variations in soil moisture are used to initialize the model. While more variable soil moisture and to a lesser extend cool lake temperatures drive the initial spatial heterogeneity in the cloud populations, precipitation-driven cold pools become an important factor after 1300 CST. When smoother soil moisture variations are used in the model, more uniform shallow cloud populations are predicted with far fewer clouds that transition to deeper, precipitating convection that produce cold pools. An algorithm that tracks thousands of individual cumulus show that the more realistic soil moisture distributions produces clouds that are larger and have a longer lifetime. The results suggest that shallow and deep convection parameterizations used by mesoscale models need to account for the effects of variable land-atmosphere interactions and cold pools.

Fast, Jerome D.↗
DOE OSTI2017

Frustration and thermalization in an artificial magnetic quasicrystal

Here, artificial frustrated systems offer a playground to study the emergent properties of interacting systems. Most work to date has been on spatially periodic systems, known as artificial spin ices when the interacting elements are magnetic. Here we have studied artificial magnetic quasicrystals based on quasiperiodic Penrose tiling patterns of interacting nanomagnets. We construct a low-energy configuration from a step-by-step approach that we propose as a ground state. Topologically induced emergent frustration means that this configuration cannot be constructed from vertices in their ground states. It has two parts, a quasi-one-dimensional ‘skeleton’ that spans the entire pattern and is capable of long-range order, surrounding ‘flippable’ clusters of macrospins that lead to macroscopic degeneracy. Magnetic force microscopy imaging of Penrose tiling arrays revealed superdomains that are larger for more strongly coupled arrays, especially after annealing the array above its blocking temperature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Magnetic and electronic properties unveil polaron formation in Eu$$_5$$In$$_2$$Sb$$_6$$

Abstract The intermetallic compound Eu $$_5$$ 5 In $$_2$$ 2 Sb $$_6$$ 6 , an antiferromagnetic material with nonsymmorphic crystalline structure, is investigated by magnetic, electronic transport and specific heat measurements. Being a Zintl phase, insulating behavior is expected. Our thermodynamic and magnetotransport measurements along different crystallographic directions strongly indicate polaron formation well above the magnetic ordering temperatures. Pronounced anisotropies of the magnetic and transport properties even above the magnetic ordering temperature are observed despite the Eu $$^{2+}$$ 2 + configuration which testify to complex and competing magnetic interactions between these ions and give rise to intricate phase diagrams discussed in detail. Our results provide a comprehensive framework for further detailed study of this multifaceted compound with possible nontrivial topology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Topological Hall conductivity of vortex and skyrmion spin textures

We analyze the topological Hall conductivity experienced by conduction electrons whose spins are strongly coupled to axially symmetric spin textures, such as magnetic vortex and skyrmion of types I and II, theoretically by gauge theory, and numerically via micromagnetic simulations. The numerical results are in agreement with the theoretical predictions. Divergence between the two is seen when the vortex/skyrmion core radius is comparable or larger than the element size, and when the skyrmion configuration breaks down at high Dzyaloshinskii-Moriya interaction strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

On the role of Fe ions on magnetic properties of doped TiO{sub 2} nanoparticles

The role of iron doping on magnetic properties of hydrothermal anatase TiO{sub 2}:{sup 57}Fe (0–1 at. %) nanoparticles is investigated by combining superconducting quantum interference device magnetometry with Mössbauer and electron paramagnetic resonance techniques. The results on both as-prepared and thermally treated samples in reduced air atmosphere reveal complexity of magnetic interactions, in connection to certain iron ion electron configurations and defects (oxygen vacancies, F-center, and Ti{sup 3+} ions). The distribution of iron ions is predominantly at nanoparticle surface layers. Formation of weak ferromagnetic domains up to 380 K is mainly related to defects, supporting the bound magnetic polaron model.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface: A Case of Sodium Iodide

Studies of ion pairing at interfaces have been intensified recently because of their importance in many chemical reactive phenomena such as ion–ion interactions that are affected by interfaces and their influence on kinetic processes. In this study, we performed simulations to examine the thermodynamics and kinetics of small polarizable sodium iodide ions in the bulk and near the water liquid–vapor interface. Using classical transition state theory, we calculated the dissociation rates, and corrected them with transmission coefficients obtained from the reactive flux formalism and Grote-Hynes theory. Our results show that in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. Results on the relaxation time obtained using the reactive flux formalism and Grote-Hynes theory present an unequivocal picture that the interface suppresses ion dissociation. The effects of the use of molecular models on the ion interactions as well as the ion-pair configurations at the interface also are quantified and discussed. Acknowledgments This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

Dang, Liem X.↗
DOE OSTI2011

PLASMOID RELEASES IN THE HELIOSPHERIC CURRENT SHEET AND ASSOCIATED CORONAL HOLE BOUNDARY LAYER EVOLUTION

As the heliospheric current sheet (HCS) is corotating past STEREO-B, near-Earth spacecraft ACE, Wind and Cluster, and STEREO-A over more than three days between 2008 January 10 and 14, we observe various sections of (near-pressure-balanced) flux-rope- and magnetic-island-type plasmoids in the associated heliospheric plasma sheet (HPS). The plasmoids can qualify as slow interplanetary coronal mass ejections and are relatively low proton beta (<0.5) structures, with small length scales (an order of magnitude lower than typical magnetic cloud values) and low magnetic field strengths (2-8 nT). One of them, in particular, detected at STEREO-B, corresponds to the first reported evidence of a detached plasmoid in the HPS. The in situ signatures near Earth are associated with a long-decay X-ray flare and a slow small-scale streamer ejecta, observed remotely with white-light coronagraphs aboard STEREO-B and SOHO and tracked by triangulation. Before the arrival of the HPS, a coronal hole boundary layer (CHBL) is detected in situ. The multi-spacecraft observations indicate a CHBL stream corotating with the HCS but with a decreasing speed distribution suggestive of a localized or transient nature. While we may reasonably assume that an interaction between ejecta and CHBL provides the source of momentum for the slow ejecta's acceleration, the outstanding composition properties of the CHBL near Earth provide here circumstantial evidence that this interaction or possibly an earlier one, taking place during streamer swelling when the ejecta rises slowly, results in additional mixing processes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CORE-COLLAPSE SUPERNOVA EQUATIONS OF STATE BASED ON NEUTRON STAR OBSERVATIONS

Many of the currently available equations of state for core-collapse supernova simulations give large neutron star radii and do not provide large enough neutron star masses, both of which are inconsistent with some recent neutron star observations. In addition, one of the critical uncertainties in the nucleon-nucleon interaction, the nuclear symmetry energy, is not fully explored by the currently available equations of state. In this article, we construct two new equations of state which match recent neutron star observations and provide more flexibility in studying the dependence on nuclear matter properties. The equations of state are also provided in tabular form, covering a wide range in density, temperature, and asymmetry, suitable for astrophysical simulations. These new equations of state are implemented into our spherically symmetric core-collapse supernova model, which is based on general relativistic radiation hydrodynamics with three-flavor Boltzmann neutrino transport. The results are compared with commonly used equations of state in supernova simulations of 11.2 and 40 M{sub Sun} progenitors. We consider only equations of state which are fitted to nuclear binding energies and other experimental and observational constraints. We find that central densities at bounce are weakly correlated with L and that there is a moderate influence of the symmetry energy on the evolution of the electron fraction. The new models also obey the previously observed correlation between the time to black hole formation and the maximum mass of an s = 4 neutron star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A detailed analysis of the HD 73526 2:1 resonant planetary system

We present six years of new radial velocity data from the Anglo-Australian and Magellan Telescopes on the HD 73526 2:1 resonant planetary system. We investigate both Keplerian and dynamical (interacting) fits to these data, yielding four possible configurations for the system. The new data now show that both resonance angles are librating, with amplitudes of 40° and 60°, respectively. We then perform long-term dynamical stability tests to differentiate these solutions, which only differ significantly in the masses of the planets. We show that while there is no clearly preferred system inclination, the dynamical fit with i = 90° provides the best combination of goodness-of-fit and long-term dynamical stability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Optical Response of Periodic Arrays of Graphene Nanodisks

Doped graphene nanostructures are a promising platform for photonics due to their exceptionally strong and tunable plasmonic resonances. When placed in a periodic array configuration, the plasmons supported by the individual nanostructures interact with each other and, under the appropriate conditions, can give rise to a collective mode known as a lattice resonance. Here, for this study, we perform a comprehensive analysis of the response of periodic arrays of graphene nanodisks and identify the conditions under which the system is able to support lattice resonances. We find that the ratio between the period of the array and the wavelength of the plasmon completely determines the behavior of the system. As a consequence, strong lattice resonances are achieved for micron-size nanodisks in the terahertz regime. We develop a theoretical model valid beyond the electrostatic approximation and use it to derive closed analytical expressions for the strength, the wavelength, and the width of the optical resonance of the arrays. The theoretical framework developed in this work paves the way for facile design and discovery of emerging properties of periodic arrays of graphene nanostructures that could enable applications in photonics and plasmonics.

36 MATERIALS SCIENCE↗