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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties

This contribution discusses the intercalation of imidazole and its 2-ethyl derivative, and pyridine in 2D copper nitroprusside. In the interlayer region, neighboring molecules remain interacting throu gh their dipole and quadrupole moments, which supports the solid 3D crystal structure. The crystal structure of this series of intercalation compounds was solved and refined from powder X-ray diffraction patterns complemented with spectroscopic information. The intermolecular interactions were studied from the refined crystal structures and low temperature magnetic measurements. Due to strong attractive forces between neighboring molecules, the resulting π–π cloud overlapping enables the ferromagnetic coupling between metal centers on neighboring layers, which was actually observed for the solids containing imidazole and pyridine as intercalated molecules. For these two solids, the magnetic data were properly described with a model of six neighbors. For the solid containing 2-ethylimidazole and for 2D copper nitroprusside, a model of four neighbors in a plane is sufficient to obtain a reliable data fitting. - Highlights: • Intercalation of organic molecules in 2D copper (II) nitroprusside. • Molecular properties of intercalation compounds of 2D copper (II) nitroprusside. • Magnetic properties of hybrid inorganic–organic solids. • Hybrid inorganic–organic 3D framework.

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

Density functional calculations for structural, electronic, and magnetic properties of gadolinium-oxide clusters

Gadolinium-oxide clusters in various sizes and stoichiometries have been systematically studied by employing the density functional theory with the generalized gradient approximation. The clusters in bulk stoichiometry are relatively more stable and their binding energies increase with the increasing size. Stoichiometric (Gd{sub 2}O{sub 3}){sub n} clusters of n = 1–3 prefer cage-like structures, whereas the clusters of n = 4–30 prefer compact structures layered by wedge-like units and exhibit a rough feature toward the bulk-like arrangement with small disorders of atomic positions. The polyhedral-cages analogous to carbon-fullerenes are stable isomers yet not the minimum energy configurations. Their stabilities can be improved by embedding one oxygen atom or a suitable cage to form core-shell configurations. The mostly favored antiferromagnetic couplings between adjacent Gd atoms are nearly degenerated in energy with their ferromagnetic couplings, resulting in super-paramagnetic characters of gadolinium-oxide clusters. The Ruderman-Kittel-Kasuya-Yosida (RKKY)-type mechanism together with the superexchange-type mechanism plays cooperation role for the magnetic interactions in clusters. We present, as a function of n, calculated binding energies, ionization potential, electron affinity, and electronic dipole moment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

A magnetospheric magnetic field model with flexible current systems driven by independent physical parameters

A tilt-dependent magnetic field model of the Earth's magnetosphere with variable magnetopause standoff distance is presented. Flexible analytic representations for the ring and cross-tail currents, each composed of the elements derived from the Tsyganenko and Usmanov (1982) model, are combined with the fully shielded vacuum dipole configurations of Voigt (1981). Although the current sheet does not warp in the y-z plane, changes in the shape and position of the neutral sheet with dipole tilt are consistent with both MHD equilibrium theory and observations. In addition, there is good agreement with observed Delta B profiles and the average equatorial contours of magnetic field magnitude. While the dipole field is rigorously shielded within the defined magnetopause, the ring and cross-tails currents are not similarly confined, consequently, the model's region of validity is limited to the inner magnetosphere. The model depends on four independent external parameters. We present a simple but limited method of simulating several substorm related magnetic field changes associated with the disrupion of the near-Earth cross-tail current sheet and collapse of the midnight magnetotail field region. This feature further facilitates the generation of magnetic field configuration time sequences useful in plasma convection simulations of real magnetospheric events.

Hilmer, Robert V.↗
DOE OSTI2013

EFFECTS OF PENETRATIVE CONVECTION ON SOLAR DYNAMO

Spherical solar dynamo simulations are performed. A self-consistent, fully compressible magnetohydrodynamic system with a stably stratified layer below the convective envelope is numerically solved with a newly developed simulation code based on the Yin-Yang grid. The effects of penetrative convection are studied by comparing two models with and without the stable layer. The differential rotation profile in both models is reasonably solar-like with equatorial acceleration. When considering the penetrative convection, a tachocline-like shear layer is developed and maintained beneath the convection zone without assuming any forcing. While the turbulent magnetic field becomes predominant in the region where the convective motion is vigorous, mean-field components are preferentially organized in the region where the convective motion is less vigorous. Particularly in the stable layer, the strong, large-scale field with a dipole symmetry is spontaneously built up. The polarity reversal of the mean-field component takes place globally and synchronously throughout the system regardless of the presence of the stable layer. Our results suggest that the stably stratified layer is a key component for organizing the large-scale strong magnetic field, but is not essential for the polarity reversal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Characterization of gas-phase thorium nitride

In this work, properties of gas-phase thorium nitride, ThN, have been experimentally determined from a combined optical and microwave spectroscopic study. An intense band near 555 nm has been assigned as the [18.0]1.5–X 2 Σ + (0,0) transition and recorded at high resolution in the presence of static electric and magnetic fields. The observed optical Stark shifts were analyzed to determine permanent electric dipole moments, $\vec{μ}_{el}$ for the [18.0]1.5 and X 2 Σ + states of 4.38 ± 0.02D and 5.11 ± 0.09D, respectively. Zeeman shifts were used to determine the magnetic g-factors. The pure rotational spectrum was recorded using a separated field optical pump/probe microwave repopulation scheme and analyzed to determine the bond length and 14 N magnetic hyperfine and nuclear electric quadrupole parameters. A molecular orbital correlation diagram and ligand field electronic structure models are used to provide a qualitative interpretation of the electronic state ordering, magneto- and electro-static properties, and hyperfine interactions. Electronic structure calculations for the X 2 Σ + state were performed, and results were compared with observations. Observed trends in $\vec{μ}_{el}$ for the ThX (X = N, S, O, F, and Cl) series are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Lunar Magnetic Field Models From Lunar Prospector and SELENE/Kaguya Along-Track Magnetic Field Gradients

We use L1-norm model regularization of |Br| component at the surface on magnetic monopoles bases and along-track magnetic field differences alone (without vector observations) to derive high quality global magnetic field models at the surface of the Moon. The practical advantages to this strategy are the following: monopoles are more stable at closer spacing in comparison to dipoles, improving spatial resolution; L1-norm model regularization leads to sparse models which may be appropriate for the Moon which has regions of localized magnetic field features; and along-track differences reduce the need for ad-hoc external field noise reduction strategies. We examine also the use of Lunar Prospector and SELENE/Kaguya magnetometer data, combined and separately, and find that the Lunar Prospector along-track vector field differences lead to surface field models that require weaker regularization and, hence, result in higher spatial resolution. Significantly higher spatial resolution (wavelengths of roughly 25–30 km) and higher amplitude surface magnetic fields can be derived over localized regions of high amplitude anomalies (due to their higher signal-to-noise ratio). These high-resolution field models are also compared with the results of Surface Vector Mapping approach of Tsunakawa et al. (2015, https://doi.org/10.1002/2014JE004785). Finally, the monopoles- as well as dipoles-based patterns of the Serenitatis high amplitude magnetic feature have characteristic textbook patterns of Br and Bθ component fields from a nearly vertically downwardly magnetized source region and it implies that the principal source of the anomaly was formed when the region was much closer to the north magnetic pole of the Moon.

D. Ravat↗
DOE OSTI2015

Analysis of Superconducting Dipole Coil of 11 GeV Super High Momentum Spectrometer

Jefferson Lab is constructing five Super High Momentum Spectrometer (SHMS) superconducting magnets for the 12 GeV Upgrade. This paper reports measured coil material properties and the results of the extensive finite element analysis (FEA) for the dipole coil. To properly define the smeared orthotropic material of the coil, a detailed coil model is set up to compute material parameters because not all parameters were measured. Stress and strain acceptance criteria are discussed. Eight load steps are defined. The preheat temperature of the force collar is optimized under two loading scenarios so that the positive pressure between the inner coil and central spacer is maintained while there is not too much squeeze to the coil.

Sun, Eric↗
DOE OSTI2014

Atom chip apparatus for experiments with ultracold rubidium and potassium gases

We present a dual chamber atom chip apparatus for generating ultracold {sup 87}Rb and {sup 39}K atomic gases. The apparatus produces quasi-pure Bose-Einstein condensates of 10{sup 4} {sup 87}Rb atoms in an atom chip trap that features a dimple and good optical access. We have also demonstrated production of ultracold {sup 39}K and subsequent loading into the chip trap. We describe the details of the dual chamber vacuum system, the cooling lasers, the magnetic trap, the multicoil magnetic transport system, the atom chip, and two optical dipole traps. Due in part to the use of light-induced atom desorption, the laser cooling chamber features a sufficiently good vacuum to also support optical dipole trap-based experiments. The apparatus is well suited for studies of atom-surface forces, quantum pumping and transport experiments, atom interferometry, novel chip-based traps, and studies of one-dimensional many-body systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Theory and modeling of molecular modes in the NMR relaxation of fluids

Traditional theories of the nuclear magnetic resonance (NMR) autocorrelation function for intra-molecular dipole pairs assume a single-exponential decay, yet the calculated autocorrelation of realistic systems displays a rich, multi-exponential behavior, resulting in anomalous NMR relaxation dispersion (i.e., frequency dependence). We develop an approach to model and interpret the multi-exponential intra-molecular autocorrelation using simple, physical models within a rigorous statistical mechanical development that encompasses both rotational diffusion and translational diffusion in the same framework. Here, we recast the problem of evaluating the autocorrelation in terms of averaging over a diffusion propagator whose evolution is described by a Fokker–Planck equation. The time-independent part admits an eigenfunction expansion, allowing us to write the propagator as a sum over modes. Each mode has a spatial part that depends on the specified eigenfunction and a temporal part that depends on the corresponding eigenvalue (i.e., correlation time) with a simple, exponential decay. The spatial part is a probability distribution of the dipole pair, analogous to the stationary states of a quantum harmonic oscillator. Drawing inspiration from the idea of inherent structures in liquids, we interpret each of the spatial contributions as a specific molecular mode. These modes can be used to model and predict the NMR dipole–dipole relaxation dispersion of fluids by incorporating phenomena on the molecular level. We validate our statistical mechanical description of the distribution in molecular modes with molecular dynamics simulations interpreted without any relaxation models or adjustable parameters: the most important poles in the Padé–Laplace transform of the simulated autocorrelation agree with the eigenvalues predicted by the theory

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

Magnetopause Reconnection as Influenced by the Dipole Tilt Under Southward IMF Conditions: Hybrid Simulation and MMS Observation

Abstract Using a three‐dimensional (3‐D) global‐scale hybrid code, the Magnetospheric Multiscale (MMS) reconnection event around 02:13 UT on 18 November 2015, highlighted in the Geospace Environment Modeling (GEM) Dayside Kinetic Challenge, is simulated, in which the interplanetary magnetic field (IMF) points southward and the geomagnetic field has a −27° dipole tilt angle. Strong southward plasma jets are found near the magnetopause as a result of the dayside reconnection. Our results indicate that the subsolar magnetopause reconnection X line shifts from the subsolar point toward the Northern Hemisphere due to the effect of the tilted geomagnetic dipole angle, consistent with the MMS observation. Subsequently, the reconnection X lines or sites and reconnection flux ropes above the equator propagate northward along the magnetopause. The formation and global distribution of the X lines and the structure of the magnetopause reconnection are investigated in detail with the simulation. Mirror mode waves are also found in the middle of the magnetosheath downstream of the quasi‐perpendicular shock where the plasma properties are consistent with the mirror instability condition. As a special outcome of the GEM challenge event, the spatial and temporal variations in reconnection, the electromagnetic power spectra, and the associated D‐shaped ion velocity distributions in the simulated reconnection event are compared with the MMS observation.

Guo, Zhifang↗
DOE OSTI2016

Magnetic curvature effects on plasma interchange turbulence

The magnetic curvature effects on plasma interchange turbulence and transport in the Z-pinch and dipole-like systems are explored with two-fluid global simulations. By comparing the transport levels in the systems with a different magnetic curvature, we show that the interchange-mode driven transport strongly depends on the magnetic geometry. For the system with large magnetic curvature, the pressure and density profiles are strongly peaked in a marginally stable state and the nonlinear evolution of interchange modes produces the global convective cells in the azimuthal direction, which lead to the low level of turbulent convective transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Enabling room temperature ferromagnetism in monolayer MoS2 via in situ iron-doping

Abstract Two-dimensional semiconductors, including transition metal dichalcogenides, are of interest in electronics and photonics but remain nonmagnetic in their intrinsic form. Previous efforts to form two-dimensional dilute magnetic semiconductors utilized extrinsic doping techniques or bulk crystal growth, detrimentally affecting uniformity, scalability, or Curie temperature. Here, we demonstrate an in situ substitutional doping of Fe atoms into MoS 2 monolayers in the chemical vapor deposition growth. The iron atoms substitute molybdenum sites in MoS 2 crystals, as confirmed by transmission electron microscopy and Raman signatures. We uncover an Fe-related spectral transition of Fe:MoS 2 monolayers that appears at 2.28 eV above the pristine bandgap and displays pronounced ferromagnetic hysteresis. The microscopic origin is further corroborated by density functional theory calculations of dipole-allowed transitions in Fe:MoS 2 . Using spatially integrating magnetization measurements and spatially resolving nitrogen-vacancy center magnetometry, we show that Fe:MoS 2 monolayers remain magnetized even at ambient conditions, manifesting ferromagnetism at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning spin-orbit coupling towards enhancing photocurrent in hybrid organic-inorganic perovskites by using mixed organic cations

The presence of the heavy elements leads to strong spin-orbit coupling (SOC) in hybrid organic-inorganic perovskites (HOIPs), which plays an important role in the photovoltaic performance of HOIPs by changing the populations between bright and dark states. The organic cation is a critical composition and affects SOC via the interaction with the inorganic cage. In this work, we use magneto-photocurrent measurement to explore the SOC effect upon using mixed organic cations (methylammonium (MA) and formamidinium (FA)) with different dipole moments in Pb based perovskites. Magneto-photocurrent measurements showed that the internal magnetic parameter B0 is decreased from 402.41 mT to 180.18 mT and 104.58 mT with decreasing the MA/FA ratio. This provides evidence that changing the internal dipole moment by using mixed organic cations can essentially change the SOC in HOIPs. Simultaneously, the photocurrent is increased from 21.46 mA/cm 2 to 22.60 mA/cm 2 and 23.08 mA/cm 2 when the MA/FA ratio is changed from 1:0 to 0.9:0.1 and 0.7:0.3. Above all, our results indicate that the change in SOC by different organic cations can also be a factor affecting the performance of perovskite solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Self-interaction correction schemes for non-collinear spin-density-functional theory

We extend some of the well-established self-interaction correction (SIC) schemes of density-functional theory—the Perdew–Zunger SIC and the average-density SIC—to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic clusters in combination with the widely used local spin-density approximation. As expected from the collinear SIC, we show that the averaged-density SIC works well for improving ionization energies but fails to improve more subtle quantities like the dipole moments of polar molecules. We investigate the exchange-correlation magnetic field produced by our extension of the Perdew–Zunger SIC, showing that it is not aligned with the local total magnetization, thus producing an exchange-correlation torque.

Chemistry↗
NASA NTRS1993

Soft x ray properties of the Geminga pulsar

The ROSAT soft x ray spectrum and pulse profile of the Geminga pulsar are analyzed and interpreted in terms of thermal emission from the surface of the neutron star. The x ray spectrum appears to consist of two blackbody components with T(sub 1) = (5.2 +/- 1.0) x 10 (exp 5) K and T(sub 2) approximately 3 x 10(exp 6) K, respectively. The inferred ratio of surface areas, A(sub 2)/A(sub 1), is approximately 3 x 10(exp -5). Both components are highly modulated at the pulsar rotation period, but the harder x ray pulse is narrower, and leads the main (soft) x ray pulse by about 105 deg of phase. The soft x ray component is interpreted as photospheric cooling of much of the neutron star's surface area, while the small, hot region could be part of the much smaller polar cap heated by energetic particles flowing inward from the magnetospheric accelerator which is responsible for the production of Geminga's gamma rays. Geminga's gamma ray emission is consistent with outer-magnetosphere accelerator models for highly inclined dipoles. These predict the beaming of energetic gamma rays close enough to the star to give copious e(+/-) production in the stellar magnetic field and a large circumstellar pair density from pair inflow toward the surface. These pairs may quench radio emission, and also reflect most of the hard polar cap x rays back to the stellar surface by cyclotron resonance scattering. They are then reemitted from that much larger area at the lower temperature T(sub 1). The single-peaked nature of the x ray pulse and its energy-dependent phase suggest an off-center dipole geometry for the surface magnetic field. Under the assumption that the soft x ray emission comes from the full surface of a neutron star of radius R = 10 km, a distance estimate of (150-400) pc is derived. This range is consistent with the fit interstellar column density of (1.5 +/- 0.5) x 10(exp 20) cm(exp -2). Distances less than 150 pc are probably ruled out both by the lower limit on the column density, and also by the requirement that the Rayleigh-Jeans extrapolation of the soft x ray spectrum not exceed the observed blue flux of the faint optical counterpart. This distance estimate implies that Geminga's efficiency for converting spindown power into gamma-rays is near unity, and that there may be significant beaming of the gamma rays as well. These results tend to bolster the prospect that most of the unidentified high-energy gamma ray sources in the Galactic plane are pulsars, some of which may be radio quiet.

Halpern, J. P.↗
DOE OSTI2015

Two-dimensional NMR measurement and point dipole model prediction of paramagnetic shift tensors in solids

A new two-dimensional Nuclear Magnetic Resonance (NMR) experiment to separate and correlate the first-order quadrupolar and chemical/paramagnetic shift interactions is described. This experiment, which we call the shifting-d echo experiment, allows a more precise determination of tensor principal components values and their relative orientation. It is designed using the recently introduced symmetry pathway concept. A comparison of the shifting-d experiment with earlier proposed methods is presented and experimentally illustrated in the case of {sup 2}H (I = 1) paramagnetic shift and quadrupolar tensors of CuCl{sub 2}⋅2D{sub 2}O. The benefits of the shifting-d echo experiment over other methods are a factor of two improvement in sensitivity and the suppression of major artifacts. From the 2D lineshape analysis of the shifting-d spectrum, the {sup 2}H quadrupolar coupling parameters are 〈C{sub q}〉 = 118.1 kHz and 〈η{sub q}〉 = 0.88, and the {sup 2}H paramagnetic shift tensor anisotropy parameters are 〈ζ{sub P}〉 = − 152.5 ppm and 〈η{sub P}〉 = 0.91. The orientation of the quadrupolar coupling principal axis system (PAS) relative to the paramagnetic shift anisotropy principal axis system is given by (α,β,γ)=((π)/2 ,(π)/2 ,0). Using a simple ligand hopping model, the tensor parameters in the absence of exchange are estimated. On the basis of this analysis, the instantaneous principal components and orientation of the quadrupolar coupling are found to be in excellent agreement with previous measurements. A new point dipole model for predicting the paramagnetic shift tensor is proposed yielding significantly better agreement than previously used models. In the new model, the dipoles are displaced from nuclei at positions associated with high electron density in the singly occupied molecular orbital predicted from ligand field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Two examples of in-flight spin flippers

In precise experiments with polarized beam it’s very often appear a necessity to change beam polarization on opposite. If such operation does not change other beam parameters, it helps to avoid or minimize some systematic errors. It is especially important in experiments, where spin dependent effect is small enough. This paper describes two set of equipments, that make spin flip for extracted beams. In both cases, these devices are absolutely distinct, because they are appropriate for different particles and at different energy range. The first of them is intended for future muon (g-2) experiment, which is under preparation now at JPARC. Here, the muon spin flip will be done by chain of electrostatic and magnetic bends at the kinetic energy 340 keV. A beam matching is provided by a number of short solenoids. The other flipper (or Siberian snake) will rotate spin of protons or antiprotons, which come from Λ-meson decay with the energy up to 40 GeV. This experiment (no. 24) is planed at IHEP, Protvino. In this case, two superconducting helical magnets with opposite helicities and magnetic field 4.5 T will be used. To correct beam trajectory, additional dipole correctors are required.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Multipacting optimization of a 750 MHz rf dipole

Crab crossing schemes have been proposed to re-instate luminosity degradation due to crossing angles at the interaction points in next generation colliders to avoid the use of sharp bending magnets and their resulting large synchrotron radiation generation, highly undessirable in the detector region. The rf dipole has been considered for a different set of applications in several machines, both rings and linear colliders. We present in this paper a study of the effects on the multipacting levels and location depending on geometrical variations on the design for a crabbing/deflecting application in a high current (3/0.5 A), high repetition (750 MHz) electron/proton collider, as a matter to provide a comparison point for similar applications of rf dipoles.

Delayen, Jean R.↗