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Results for “Molecular Magnetism”

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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Clean quantum point contacts in an InAs quantum well grown on a lattice-mismatched InP substrate

Strong spin-orbit coupling, the resulting large g factor, and small effective mass make InAs an attractive material platform for inducing topological superconductivity. The surface Fermi level pinning in the conduction band enables highly transparent ohmic contact without excessive doping. In this study, we investigate electrostatically defined quantum point contacts (QPCs) in a deep-well InAs two-dimensional electron gas. Despite the 3.3% lattice mismatch between the InAs quantum well and the InP substrate, we report clean QPCs with up to eight pronounced quantized conductance plateaus at zero magnetic field. Source-drain dc bias spectroscopy reveals a harmonic confinement potential with a nearly 5 meV subband spacing. We find a many-body exchange interaction enhancement for the out-of-plane g factor |$g^{*}_{⊥}$|=27±1 , whereas the in-plane g factor is isotropic |$g^{*}_{x}$|=|$g^{*}_{y}$|=12±2 , close to the bulk value for InAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electric-Field-Induced Spatially Dynamic Heterogeneity of Solvent Motion and Cation Transference in Electrolytes

While electric fields primarily result in migration of charged species in electrolytic solutions, the solutions are dynamically heterogeneous. Solvent molecules within the solvation shells of the cation will be dragged by the field while free solvent molecules will not. Here we combine electrophoretic NMR measurements of ion and solvent velocities under applied electric fields with molecular dynamics simulations to interrogate different solvation motifs in a model liquid electrolyte. Measured values of the cation transference number $(t^0_+)$ agree quantitatively with simulation-based predictions over a range of electrolyte concentrations. Solvent-cation interactions strongly influence the concentration-dependent behavior of $t^0_+$. We identify a critical concentration at which most of the solvent molecules lie within solvation shells of the cations. The dynamic heterogeneity of solvent molecules is minimized at this concentration where $t^0_+$ is approximately equal to zero.

42 ENGINEERING↗
DOE OSTI2025

Symmetry-Based Phenomenological Model for Magnon Transport in a Multiferroic

Magnons-carriers of spin information-can be controlled by electric fields in the multiferroic BiFeO 3 (BFO), a milestone that brings magnons closer to application in future devices. The origin of magnon-spin currents in BFO, however, is not fully understood due to BFO's complicated magnetic texture. In this Letter, we present a phenomenological model to elucidate the existence of magnon spin currents in generalized multiferroics by examining the symmetries inherent to their magnetic and polar structures. This model is grounded in experimental data obtained from BFO and its derivatives, which informs the symmetry operations and resultant magnon behavior. By doing so, we address the issue of symmetry-allowed, switchable magnon spin transport in multiferroics, thereby establishing a critical framework for comprehending magnon transport within complex magnetic textures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Control of ternary alloy composition during remote epitaxy on graphene

Understanding the sticking coefficient σ, i.e., the probability of an adatom sticking to a surface, is essential for controlling the stoichiometry during epitaxial film growth. However, σ on monolayer graphene-covered surfaces and its impact on remote epitaxy are not understood. Here, using molecular-beam epitaxial growth of the magnetic shape memory alloy Ni 2 MnGa, we show that the sticking coefficients for metals on graphene-covered MgO (001) are less than one and are temperature and element dependent, as revealed by ion backscattering spectrometry and energy-dispersive x-ray spectroscopy. This lies in stark contrast with most transition metals sticking on semiconductor and oxide substrates, for which σ is near unity at typical growth temperatures (T < 800°C). By initiating growth below 400°C, where the sticking coefficients are closer to unity and wetting on the graphene surface is improved, we demonstrate the epitaxy of Ni 2 MnGa films with controlled stoichiometry that can be exfoliated to produce freestanding membranes. Straining these membranes tunes the magnetic coercive field. Finally, our results provide a route to synthesize membranes with complex stoichiometries whose properties can be manipulated via strain.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Radiation effects on the structure and alteration behavior of an SiO 2 –Al 2 O 3 –B 2 O 3 –Na 2 O glass

As borosilicate glasses are used in many countries to immobilize fission products and minor actinides after spent fuel reprocessing before storage in a deep geological repository, assessing that their chemical durability is of paramount importance. Here, pristine and preirradiated (952 MeV, 136Xe) SiO 2 –B2O 3 –Al2O 3 –Na 2 O glasses with the same molar ratios as in the French SON68 and ISG glasses have been subjected to aqueous corrosion in deionized water and in silica-saturated solution to measure the initial and longer term alteration rates. Pristine and preirradiated glasses corrode following the same mechanisms, but the preirradiation has a strong impact on the initial dissolution rate (increase by a factor of 5.6), and on the alteration layer depth in silica-saturated conditions (by two- to threefolds). The later result is related to the formation of a more porous, less passivating gel on the preirradiated glass specimen. Using both experimental spectroscopies (NMR, IR, and SFG) and classical molecular dynamics, the radiation effects on the glass structure and water diffusion have been assessed. After preirradiation, the density and the polymerization degree of the glass decrease, whereas the topological disorder increases. In consequence, water diffusion accelerates. These observations allow to correlate the radiation impact on the alteration behavior to the structural changes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Many but not all deep neural network audio models capture brain responses and exhibit correspondence between model stages and brain regions

Models that predict brain responses to stimuli provide one measure of understanding of a sensory system and have many potential applications in science and engineering. Deep artificial neural networks have emerged as the leading such predictive models of the visual system but are less explored in audition. Prior work provided examples of audio-trained neural networks that produced good predictions of auditory cortical fMRI responses and exhibited correspondence between model stages and brain regions, but left it unclear whether these results generalize to other neural network models and, thus, how to further improve models in this domain. We evaluated model-brain correspondence for publicly available audio neural network models along with in-house models trained on 4 different tasks. Most tested models outpredicted standard spectromporal filter-bank models of auditory cortex and exhibited systematic model-brain correspondence: Middle stages best predicted primary auditory cortex, while deep stages best predicted non-primary cortex. However, some state-of-the-art models produced substantially worse brain predictions. Models trained to recognize speech in background noise produced better brain predictions than models trained to recognize speech in quiet, potentially because hearing in noise imposes constraints on biological auditory representations. The training task influenced the prediction quality for specific cortical tuning properties, with best overall predictions resulting from models trained on multiple tasks. The results generally support the promise of deep neural networks as models of audition, though they also indicate that current models do not explain auditory cortical responses in their entirety.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Measurement of Atmospheric Circular Polarization with POLARBEAR

At millimeter wavelengths, the atmospheric emission is circularly polarized owing to the Zeeman splitting of molecular oxygen by the Earth's magnetic field. We report a measurement of the signal in the 150 GHz band using 3 yr of observational data with the POLARBEAR project. Nonidealities of a continuously rotating half-wave plate (HWP) partially convert circularly polarized light to linearly polarized light. While POLARBEAR detectors are sensitive to linear polarization, this effect makes them sensitive to circular polarization. Although this was not the intended use, we utilized this conversion to measure circular polarization. We reconstruct the azimuthal gradient of the circular polarization signal and measure its dependency from the scanning direction and the detector bandpass. We compare the signal with a simulation based on atmospheric emission theory, the detector bandpass, and the HWP leakage spectrum model. We find the ratio of the observed azimuthal slope to the simulated slope is 0.92 ± 0.01(stat) ± 0.07(sys). This ratio corresponds to a brightness temperature of 3.8 mK at the effective band center of 121.8 GHz and bandwidth of 3.5 GHz estimated from representative detector bandpass and the spectrum of Zeeman emission. This result validates our understanding of the instrument and reinforces the feasibility of measuring the circular polarization using the imperfection of continuously rotating HWP. Continuously rotating HWP is popular in ongoing and future cosmic microwave background experiments to modulate the polarized signal. This work shows a method for signal extraction and leakage subtraction that can help measure circular polarization in such experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

A revised thermospheric model based on mass spectrometer and incoherent scatter data - MSIS-83

It is noted that the model presented here extends the previous description of neutral parameters to the base of the thermosphere in a continuous manner while maintaining the basic structure of the MSIS model at higher altitudes. As the altitude decreases, the composition approaches lower atmosphere values, whereas yearly, and to a lesser extent daily, variations in temperature and density are in reasonable agreement with earlier results for the lower thermosphere. An alternate description is given of magnetic storm variations on the basis of the three hour ap indices and an 8- to 10-hour exponential decay in thermospheric density and temperature response after a heating event. Additional coefficients are included for the time independent and magnetic activity terms, among them a longitudinally dependent seasonal magnetic activity effect. The description of molecular oxygen derives from mass spectrometer and EUV absorption measurements rather than ion chemistry.

Hedin, A. E.↗
NASA NTRS1994

Evolution of dynamo-generated magnetic fields in accretion disks around compact and young stars

Geometrically thin, optically thick, turbulent accretion disks are believed to surround many stars. Some of them are the compact components of close binaries, while the others are throught to be T Tauri stars. These accretion disks must be magnetized objects because the accreted matter, whether it comes from the companion star (binaries) or from a collapsing molecular cloud core (single young stars), carries an embedded magnetic field. In addition, most accretion disks are hot and turbulent, thus meeting the condition for the MHD turbulent dynamo to maintain and amplify any seed field magnetic field. In fact, for a disk's magnetic field to persist long enough in comparison with the disk viscous time it must be contemporaneously regenerated because the characteristic diffusion time of a magnetic field is typically much shorter than a disk's viscous time. This is true for most thin accretion disks. Consequently, studying magentic fields in thin disks is usually synonymous with studying magnetic dynamos, a fact that is not commonly recognized in the literature. Progress in studying the structure of many accretion disks was achieved mainly because most disks can be regarded as two-dimensional flows in which vertical and radial structures are largely decoupled. By analogy, in a thin disk, one may expect that vertical and radial structures of the magnetic field are decoupled because the magnetic field diffuses more rapidly to the vertical boundary of the disk than along the radius. Thus, an asymptotic method, called an adiabatic approximation, can be applied to accretion disk dynamo. We can represent the solution to the dynamo equation in the form B = Q(r)b(r,z), where Q(r) describes the field distribution along the radius, while the field distribution across the disk is included in the vector function b, which parametrically depends on r and is normalized by the condition max (b(z)) = 1. The field distribution across the disk is established rapidly, while the radial distribution Q(r) evolves on a considerably longer timescale. It is this evolution that is the subject of this paper.

Stepinski, Tomasz F.↗
NASA NTRS1995

Collapse and fragmentation of molecular cloud cores. 2: Collapse induced by stellar shock waves

The standard scenario for low-mass star formation involves 'inside-out' collapse of a dense molecular cloud core following loss of magnetic field support through ambipolar diffusion. However, isotopic anomalies in presolar grains and meteoritical inclusions imply that the collapse of the presolar cloud may have been triggered by a stellar shock wave. This paper explores 'outside-in' collapse, that is, protostellar collapse initiated directly by the compression of quiescent dense cloud cores impacted by relatively slow stellar shock waves. A second-order accurate, gravitational hydrodynamics code has been used to study both the spherically symmetrical and three-dimensional evolution of initially centrally condensed, isothermal, self-gravitating, solar-mass cloud cores that are struck by stellar shock waves with velocities up to 25 km/s and postshock temperatures of 10 to 10,000 K. The models show that such mild shock waves do not completely shred and destroy the cloud, and that the dynamical ram pressure can compress the cloud to the verge of self-gravitational collapse. However, compression caused by a high postshock temperature is a considerably more effective means of inducing collapse. Shock-induced collapse produces high initial mass accretion rates (greater than 10(exp -4) solar mass/yr in a solar-mass cloud) that decline rapidly to much lower values, depending on the presence (approximately 10(exp -6) solar mass/yr) or absence (approximately 10(exp -8) to 10(exp -7) solar mass/yr) of an infinite reservoir of mass. Stellar mass accretion rates approximately 10(exp -7) solar mass/yr have been previously inferred from the luminosities of T Tauri stars; balanced mass accretion (stellar rate = envelope rate) at approximately 10(exp -7) solar mass/yr could then be possible if accretion occurs from a finite mass reservoir. Fluid tracers are used to determine what fraction of the stellar shock material is incorporated into the resulting protostellar object and disk; roughly half the impinging material is injected into the collapsing cloud core when there is a high postshock temperature. The models are consistent with a scenario where an AGB star wind triggered the collapse of the presolar cloud while injecting about 0.01 solar mass of matter derived from the AGB star envelope, as has been separately inferred on the basis of nucleosynthesis calculations.

Boss, Alan P.↗
NASA NTRS1992

Submillimeter heterodyne spectroscopy and remote sensing of the upper atmosphere

Submillimeter-wavelength heterodyne spectroscopy by microwave limb sounding (MLS) from orbiting satellite is a measurement technique for studying Earth's stratosphere, mesosphere and lowerr thermosphere on a global scale. Development and deployment of such tools are timely, as stratospheric ozone shileds life from solar ultraviolet radiation but is depleted by pollution from industrial activities. MLS experiments on NASA's Upper Atmosphere Research Satellite (UARS) and Earth Observing System (EOS) are now being developed and implementend for global monitoring. Atmospheric thermal-emission spectra at millimeter and submillimeter wave-lengths are measured as the instrument field of view (FOV) is scanned through the limb from above. Atmospheric profiles of molecular abundances, temperature, pressure, wind and magnetic field can be determined from the measured emission spectra. Intensity of the emission can provide abundance and temperature. Measured linewidths, and emission from temperature-insensitive O2 lines, can provide pressure. Differentitaion of measured pressure with repsect ot measured height differential (obtaiend from the instrument FOV scan encoder) can also provide temperature through atmospheric hydrostatic equilibrium (which relates temperature to pressure and height differential). Doppler shifts of spectral lines can provide wind, and Zeeman splitting of the magnetic-dipole lines of O2 can provide magnetic field.

Waters, J. W.↗
DOE OSTI2020

Exchange bias in La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 /La 0.7 Sr 0.3 CrO 3 heterostructures

In the recent past, heterostructures of magnetic oxide thin films have attracted a great deal of research excitement due to very interesting physical properties such as antiferromagnetic interlayer coupling, tunable exchange-bias, interfacial driven magnetic properties and high mobility electron gas across the interfaces. In this work, we report on the comprehensive magnetic properties observed from the heterostructures of (2 unit cells) La 0.7 Sr 0.3 CrO 3 /(8 unit cells) La 0.7 Sr 0.3 MnO 3 /(2 unit cells) La 0.7 Sr 0.3 CrO 3 , which are epitaxially deposited on SrTiO 3 substrate by plasma-assisted oxide molecular beam epitaxy. Using SQUID magnetometer, the magnetic properties are studied when the magnetic field was applied both in plane and out of plane. The Curie temperature of this structure is found to be at 290 K. Most significantly, at 2 K, we observed a complete up/down shift (along magnetization axis) of hysteresis loop when the sample was cooled under a magnetic field of ± 5000 Oe in the in-plane configuration. We believe that the strong antiferromagnetic (super) exchange coupling of Mn-Cr across the two interfaces is responsible for the observed exchange bias. We will present and discuss our in-detailed experimental findings collected on this heterostructure as a function of temperature and magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanistic studies of small molecule ligands selective to RNA single G bulges

Abstract Small-molecule RNA binders have emerged as an important pharmacological modality. A profound understanding of the ligand selectivity, binding mode, and influential factors governing ligand engagement with RNA targets is the foundation for rational ligand design. Here, we report a novel class of coumarin derivatives exhibiting selective binding affinity towards single G RNA bulges. Harnessing the computational power of all-atom Gaussian accelerated molecular dynamics simulations, we unveiled a rare minor groove binding mode of the ligand with a key interaction between the coumarin moiety and the G bulge. This predicted binding mode is consistent with results obtained from structure-activity relationship studies and transverse relaxation measurements by nuclear magnetic resonance spectroscopy. We further generated 444 molecular descriptors from 69 coumarin derivatives and identified key contributors to the binding events, such as charge state and planarity, by lasso (least absolute shrinkage and selection operator) regression. Our work deepened the understanding of RNA-small molecule interactions and integrated a new framework for the rational design of selective small-molecule RNA binders.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Interface-induced superconductivity in magnetic topological insulators

The interface between two different materials can show unexpected quantum phenomena. Here, in this study, we used molecular beam epitaxy to synthesize heterostructures formed by stacking together two magnetic materials, a ferromagnetic topological insulator (TI) and an antiferromagnetic iron chalcogenide (FeTe). We observed emergent interface-induced superconductivity in these heterostructures and demonstrated the co-occurrence of superconductivity, ferromagnetism, and topological band structure in the magnetic TI layer—the three essential ingredients of chiral topological superconductivity (TSC). The unusual coexistence of ferromagnetism and superconductivity is accompanied by a high upper critical magnetic field that exceeds the Pauli paramagnetic limit for conventional superconductors at low temperatures. These magnetic TI/FeTe heterostructures with robust superconductivity and atomically sharp interfaces provide an ideal wafer-scale platform for the exploration of chiral TSC and Majorana physics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Giant magnetic anisotropy of Pb atoms in 3 d -based magnets

Electronic structure analysis is performed to study the properties of several Pb-containing 3⁢ d intermetallics. Our study reveals that binary metastable C⁢o 3 ⁢Pb and F⁡e 3 ⁢Pb intermetallic compounds exhibit very attractive intrinsic magnetic properties. We primarily focus on the magnetic anisotropic properties arising from the high spin-orbit coupling of the Pb atom. Decomposing the total anisotropy into intra- and interatomic contributions reveals a significant deviation from single-ion anisotropy model with strong symmetric anisotropic pair interactions present. Furthermore, we consider magnetic properties of ternary Pb-based 3⁢⁢ d intermetallics, which recently have been reported as stable or metastable. Giant magnetic anisotropy is found on Pb atoms in these systems. The origin of such strong anisotropy in L⁢a 18⁢ C⁢o 28 ⁢P⁢b 3 appears from two sources: spin-orbit and interelectronic Breit couplings. Additionally, the significance of Breit interaction for magnetic anisotropy in bulk systems is reported. It is expected that Breit coupling-induced anisotropy is dominating in magnetic Pb-based magnets with lower dimensionality including thin films.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

High-Field Nuclear Magnetic Resonance (NMR) Spectroscopy

Nuclear magnetic resonance (NMR) is a non-destructive spectroscopic technique that provides detailed molecular structural information via the electronic environments of nuclei in materials. Higher magnetic field strengths enhance the resolution of NMR, enabling discernment of unique chemical environments that might not be possible at low fields. Herein, the application of high-field NMR to catalyst and electrochemical system characterization are detailed. A brief description of NMR and quadrupolar nuclei are presented where the effects of magnetic field are described. Examples of high-field NMR are provided with particular focus on employing NMR to elucidate the structure of oxides of aluminum and vanadium for catalyst applications. The role of high-field NMR to conduct challenging experiments for energy storage materials is also explored and numerous other nuclei which require high-field measurement are briefly summarized.

Catalyst, Spectroscopy, NMR, High-field, Quadrupol↗
DOE OSTI2024

Enriched Molecular-Level View of Saline Wetland Soil Carbon by Sensitivity-Enhanced Solid-State NMR

Soil organic matter (SOM) plays a major role in mitigating greenhouse gas emission and regulating earth’s climate, carbon cycle, and biodiversity. Wetland soils account for one-third of all SOM; however, globally, coastal wetland soils are eroding faster due to increasing sea-level rise. Our understanding of carbon sequestration dynamics in wetlands lags behind that of upland soils. Here, we employ solid-state nuclear magnetic resonance (ssNMR) to investigate the molecular-level structure of biopolymers in wetland soils spanning 11 centuries. High-resolution multidimensional spectra, enabled by dynamic nuclear polarization (DNP), demonstrate enduring preservation of molecular structures within herbaceous plant cores, notably condensing aromatic motifs and carbohydrates, even over a millennium, with the preserved cores constituting a decreasing minority among molecules from decomposition and repolymerization with depth and age. Such preserved cores occur alongside molecules from the decomposition of loosely packed parent biopolymers. These findings emphasize the relative vulnerability of coastal wetland SOM when exposed to oxygenated water due to geological and anthropogenic changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗