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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

X-ray dichroism as a probe of orbital quenching and unquenching induced by optically excited Jahn-Teller modes

The use of soft-X-ray spectroscopy to probe changes in the ground-state due to vibronic excitations is studied. The changes in L-edge X-ray absorption on divalent cobalt in the presence of a vibrating Jahn-Teller distortion are calculated. For linear dichroism, a strong dependence on the distortion is obtained reflecting the change in the local quadrupole moment due to the changes in the xy versus yz/zx hole densities during the oscillation. Here, in the presence of a magnetic moment, significant variations in the circular dichroic signal are obtained related to the quenching and unquenching of the orbital angular momentum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

The Extreme Spin of the Black Hole in Cygnus X-1

The compact primary in the X-ray binary Cygnus X-1 was the first black hole to be established via dynamical observations. We have recently determined accurate values for its mass and distance, and for the orbital inclination angle of the binary. Building on these results, which are based on our favored (asynchronous) dynamical model, we have measured the radius of the inner edge of the black hole s accretion disk by fitting its thermal continuum spectrum to a fully relativistic model of a thin accretion disk. Assuming that the spin axis of the black hole is aligned with the orbital angular momentum vector, we have determined that Cygnus X-1 contains a near-extreme Kerr black hole with a spin parameter a* > 0.95 (3(sigma)). For a less probable (synchronous) dynamical model, we find a. > 0.92 (3 ). In our analysis, we include the uncertainties in black hole mass, orbital inclination angle, and distance, and we also include the uncertainty in the calibration of the absolute flux via the Crab. These four sources of uncertainty totally dominate the error budget. The uncertainties introduced by the thin-disk model we employ are particularly small in this case given the extreme spin of the black hole and the disk s low luminosity.

Gou, Lijun↗
NASA NTRS2005

The Extreme Spin of the Black Hole in Cygnus X-1

The compact primary in the X-ray binary Cygnus X-1 was the first black hole to be established via dynamical observatIOns. We have recently determined accurate values for its mass and distance, and for the orbital inclination angle of the binary. Building on these.results, which are based on our favored (asynchronous) dynamical model, we have measured the radius of the inner edge of the black hole's accretion disk by fitting its thermal continuum.spectrum to a fully relativistic model of a thin accretion disk. Assuming that the spin axis of the black hole is aligned with the orbital angular momentum vector, we have determined that Cygnus X-I contains a near-extreme Kerr black hole with a spin parameter a* > 0.95 (3(sigma)). For a less probable (synchronous) dynamIcal model, we find a* > 0.92 (3(sigma)). In our analysis, we include the uncertainties in black hole mass orbital inclination angle and distance, and we also include the uncertainty in the calibration of the absolute flux via the Crab. These four sources of uncertainty totally dominate the error budget. The uncertainties introduced by the thin-disk model we employ are particularly small in this case given the extreme spin of the black hole and the disk's low luminosity.

Gou, Lijun↗
DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

We study the orbital Hall effect (OHE) in the AC regime using bilayer graphene (BLG) as a prototypical material platform. While the unbiased BLG has gapless electronic spectra, applying a perpendicular electric field creates an energy band gap that can be continuously tuned from zero to high values. By exploiting this flexibility, we demonstrate the ability to control the behavior of AC orbital Hall conductivity. Particularly, we demonstrate that the orbital Hall conductivity at the neutrality point changes its signal at a critical frequency, the value of which is proportional to the perpendicular electric field. For BLG with narrow band gaps, the active frequency region for the AC OHE may extend to a few terahertz, which is experimentally accessible with current technologies. We also consider the introduction of a perpendicular magnetic field in the weak-coupling regime using first-order perturbation theory to illustrate how the breaking of time-reversal symmetry enables the emergence of the AC charge Hall effect in the charge-doped situation and modifies the AC orbital Hall conductivity. Our calculations suggest that BLG with narrow band gaps is a practical candidate for investigating time-dependent orbital angular momentum transport. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
NASA NTRS1987

Dynamical mass transfer in cataclysmic binaries

When a binary comes into contact and mass transfer begins, orbital angular momentum is stored in the accretion disk until the disk couples tidally to the binary system. Taam and McDermott (1987) have suggested that this leads to unstable dynamical mass transfer in many cataclysmic variables in which mass transfer would otherwise be stable, and that it explains the gap between 2 and 3 h in the orbital period distribution of these systems. Here the consequences of this hypothesis for the evolution of cataclysmic binaries are explored. It is found that systems coming into contact longward of the period gap undergo one or more episodes of dynamical mass transfer.

Melia, Fulvio↗
DOE OSTI2022

Simulations for x-ray imaging of wave-packet dynamics

Previous work on imaging wave-packet dynamics with x-ray scattering revealed that the scattering patterns deviate substantially from the notion of instantaneous momentum density of the wave packet. Here we show that scattering patterns can provide clear insights into the electron wave-packet dynamics if the final state of the scattered electron and the scattered photon momentum are determined simultaneously. The scattering probability is shown to be proportional to the modulus square of the Fourier transform of the instantaneous electronic spatial wave function weighted by the final state of the electron. Several cases for the choice of final state of the electron are explored. First, the case where the final state can be measured up to a given principal quantum number n and orbital angular momentum l are presented. Next, the case where the final states can only be determined up to a given energy is discussed. Lastly, the case of an initial wave packet consisting of a large amount of a known stationary state and a small amount of an unknown stationary state is examined. The scattering profile is used to determine the properties of the unknown state in the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Pathways to excitation of atoms with bicircular laser pulses

We study the excitation of the hydrogen atom by bichromatic circularly polarized laser pulses using numerical solutions of the time-dependent Schrödinger equation. The results are in agreement with the selection rules for multiphoton processes in such fields, namely, excited states are populated in which orbital angular momentum and magnetic quantum numbers are either both odd or both even, independent of the relative helicity, peak intensity, and pulse duration of the pulses. For co-rotating pulses the results show that excitation predominantly proceeds to states with magnetic quantum number of the same helicity as the laser pulses. Besides pathways via direct photon absorption from the ground state our results indicate that a transfer of population among the Rydberg states occurs via Λ-type transitions. In the case of counter-rotating pulses the largest excitation probability is found for Rydberg states that differ in magnetic quantum number by Δm=±3. This pattern allows us to estimate how many photons from each of the two bichromatic fields have been absorbed. Finally, we confirm that a population in Rydberg states beyond a maximum orbital angular quantum number is unlikely.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2008

Dead Zone Accretion Flows in Protostellar Disks

Planets form inside protostellar disks in a dead zone where the electrical resistivity of the gas is too high for magnetic forces to drive turbulence. We show that much of the dead zone nevertheless is active and flows toward the star while smooth, large-scale magnetic fields transfer the orbital angular momentum radially outward. Stellar X-ray and radionuclide ionization sustain a weak coupling of the dead zone gas to the magnetic fields, despite the rapid recombination of free charges on dust grains. Net radial magnetic fields are generated in the magnetorotational turbulence in the electrically conducting top and bottom surface layers of the disk, and reach the midplane by ohmic diffusion. A toroidal component to the fields is produced near the midplane by the orbital shear. The process is similar to the magnetization of the solar tachocline. The result is a laminar, magnetically driven accretion flow in the region where the planets form.

solar system↗
NASA NTRS1998

The Dynamical Evolution of the Earth-Moon Progenitors: Motivation and Methodology - 1

The giant impact hypothesis was introduced in the mid-1970s after consideration of results from the Apollo missions. This hypothesis best explains the similarity in elemental proportions in lunar and terrestrial rocks, the depletion of lunar volatiles, the lack of lunar Fe, and the large angular momentum in the Earth-Moon system. Comparison between the radiometric ages of inclusions in the most primitive meteorites and in the oldest lunar rocks and the differentiation age of Earth suggests that the Earth-Moon system formed about100 m.y. after the oldest meteorites. In addition, the age of the famous martian meteorite ALH 84001 and an early Martian solidification time obtained by Lee and Halliday suggest that the inner solar system was fairly clear of large bodies about 10 m.y. after the oldest meteorites formed. Thus, the "standard model" suggests that for several tens of millions of years, the terrestrial planet region had few, if any, lunar-sized bodies, and there were five terrestrial planets: Mercury, Venus, the two progenitors of the Earth-Moon system, and Mars. To simulate the dynamics of the solar system before the hypothesized Moon-forming impact, we are integrating the solar system with the Earth-Moon system replaced by two bodies in heliocentric orbits between Venus and Mars. The total (orbital) angular momentum of the Earth-Moon progenitors is that of the present Earth-Moon system, and their total mass is that of the Earth-Moon System. We are looking at ranges in mass ratio and initial values for eccentricity, inclination, and semimajor axis. We are using the SYMBA integrator to integrate these systems until a collision occurs or a time of 200 m.y. elapses. Results are presented in a companion abstract, (also presented at this meeting).

Lissauer, J. J.↗
NASA NTRS1999

The Dynamical Evolution of the Earth-Moon Progenitors: Motivation and Methodology - 1

The Giant Impact Hypothesis was introduced in the mid-1970's after consideration of results from the Apollo Moon missions. This hypothesis best explains the similarity in elemental proportions in lunar and terrestrial rocks, the depletion of lunar volatiles, the lack of lunar iron. and the large angular momentum in the Earth-Moon system. Comparison between the radiometric ages of inclusions in the most primitive meteorites and those of inclusions in the oldest lunar rocks and the differentiation age of Earth suggests that the Earth-Moon system formed about 100 Myr after the oldest meteorites. In addition, the age of the famous Martian meteorite ALH84001 and an early solidification time estimated from the Martian crust, suggest that the inner Solar System was fairly clear of large bodies about 10 Myr after the oldest meteorites formed. Thus, the 'standard model' suggests that for a period of several tens of millions of years the terrestrial planet region had few. if any, lunar-sized bodies and there were five terrestrial planets, Mercury, Venus, the two progenitors of the Earth-Moon system, and Mars. To simulate the dynamics of the Solar System before the hypothesized Moon-forming impact, we are integrating the Solar System with the Earth-Moon system replaced by two bodies in heliocentric orbits between Venus and Mars. The total (orbital) angular momentum of the Earth-Moon progenitors is that of the present Earth-Moon system, and their total mass is that of the Earth-Moon system. We are looking at ranges in mass ratio and initial values for eccentricity, inclination. and semi-major axis. We are using the SYMBA integrator to integrate these systems until a collision occurs or a time of 200 Myr elapses. Results are presented in a companion paper.

Lissuer, Jack↗
DOE OSTI2022

Accurate determination of the electron spin polarization in magnetized iron and nickel foils for Møller polarimetry

The Møller polarimeter in Hall A at Jefferson Lab in Newport News, VA, has provided reliable measurements of electron beam polarization for the past two decades. Past experiments have typically required polarimetry at the 1% level of absolute uncertainty which the Møller polarimeter has delivered. However, the upcoming proposed experimental program including MOLLER and SoLID have stringent requirements on beam polarimetry precision at the level of 0.4% (The MOLLER Collaboration, 2014; The SoLID collaboration, 2019), requiring a systematic re-examination of all the contributing uncertainties. Møller polarimetry uses the double polarized scattering asymmetry of a polarized electron beam on a target with polarized atomic electrons. The target is a ferromagnetic material magnetized to align the spins in a given direction. In Hall A, the target is a pure iron foil aligned perpendicular to the beam and magnetized out of plane parallel or antiparallel to the beam direction. The acceptance of the detector is engineered to collect scattered electrons close to 90° in the center of mass frame where the analyzing power is a maximum (-7/9). One of the leading systematic errors comes from determination of the target foil polarization. Polarization of a magnetically saturated target foil requires knowledge of both the saturation magnetization and g', the electron g-factor which includes components from both spin and orbital angular momentum from which the spin fraction of magnetization is determined. Target foil polarization has been previously addressed in a 1997 publication “A precise target for Møller polarimetry” by de Bever et al. (1997) at a level of precision sufficient for experiments up to this point. Several shortcomings with the previous published value require revisiting the result prior to MOLLER. Here, we utilize the existing world data to provide a best estimate for target polarization for both nickel and iron foils including uncertainties in magnetization, high-field and temperature dependence, and fractional contribution to magnetization from orbital effects. We determine the foil electron spin polarization at 294 K to be 0.08020 ± 0.00018 (@4 T applied field) for iron and 0.018845+/-0.000053 (@2 T applied field) for nickel. Finally, we conclude with a brief discussion of additional systematic uncertainties to Møller polarimetry using this technique.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Insight into Strong QCD and the Emergence of Mass from N* Experiments

Studies of nucleon resonance (N*) electroexcitation amplitudes (?vpN* electrocouplings) within a broad range of virtual photon four-momentum squared Q2 offer unique information on many facets of the strong interaction in the regime of large QCD running coupling (sQCD regime) seen in the generation of different resonances. The results on the ?vpN* electrocouplings from exclusive meson electroproduction data measured with the CLAS detector at JLab and their impact on understanding of sQCD dynamics will be presented in this talk. These CLAS data have provided the first and only available results on the evolution of the ?vpN* electrocouplings with Q2 to 5 GeV2 for most N* states in the mass range up to 1.8 GeV. A successful description of the CLAS results on the Q2-evolution of the ?(1232)3/2+, N(1440)1/2+, and ?(1600)3/2+ electrocouplings has been achieved within the continuum Schwinger method (CSM) by employing the same momentum dependence of the dressed quark mass inferred from the QCD Lagrangian, which also reproduces the experimental results on the pion elastic electromagnetic form factor and parton distribution function, and the nucleon elastic form factor. This success has demonstrated the capability for gaining insight into the emergence of hadron mass (EHM) from the exploration of the Q2-evolution of the ?vpN* electrocouplings. These studies also allow us to establish either universality or environmental sensitivity of the dressed quark mass function and to explore qq-correlation amplitudes of different spin-parities and the mixing between configurations of different orbital angular momentum. Exploration of the resonance electroexcitation with the CLAS12 detector and in the future with a possible 22 GeV machine at JLab offer the only foreseen opportunity to extend information on the ?vpN* electrocouplings for Q2 from 5-30 GeV2. Analyses of these results will cover the full range of distances where the dominant part of hadron mass and N* structure emerge from QCD.

Mokeev, Victor↗
DOE OSTI2025

Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution

Quantities that break both mirror symmetry and time-reversal symmetry, such as the orbital angular momentum, are known to connect molecular chirality with an applied magnetic field. This concept has led to observations such as magneto-chiral dichroism and chirality-induced spin selectivity (CISS). However, being small, these effects often require additional amplification procedures such as flow chemistry to achieve bulk enantioseparation. In this work, we demonstrate how the magnetic field effect on photogenerated radical pairs, which also breaks time-reversal symmetry, can be harnessed for enantiopurification. Fundamental to this process is the collective decay of the singlet and triplet radical-pair states made possible by an applied magnetic field. Because opposite enantiomers exhibit spin-orbit coupling matrix elements of opposite signs, the singlet and triplet decay channels interfere constructively in one enantiomer. Meanwhile, molecules of the other enantiomer are funnelled into the first enantiomer through excited-state chirality inversion, achieving (dynamic kinetic) chiral resolution. Using an axially chiral binaphthyl derivative and a borane photosensitizer as prototype, we predict an appreciable enantiomeric excess (e.e.) of 90% to be possible at steady state, attained within hundreds of milliseconds when irradiated by a laser. Importantly, our analytical results showcase regimes of perfect enantioselectivity (100% e.e.), accessible by further chemical optimization of the photosensitizer for which general strategies are discussed. Altogether, this work illustrates a so-far untapped but powerful control knob for photoredox catalysis based on spin chemistry principles.

Magnetic properties↗
DOE OSTI2020

Nature of Hyperfine Interactions in TbPc 2 Single-Molecule Magnets: Multiconfigurational Ab Initio Study

Lanthanide-based single-ion magnetic molecules can have large magnetic hyperfine interactions as well as large magnetic anisotropy. Recent experimental studies reported tunability of these properties by changes of chemical environments or by application of external stimuli for device applications. In order to provide insight onto the origin and mechanism of such tunability, here we investigate the magnetic hyperfine and nuclear quadrupole interactions for a 159 Tb nucleus in TbPc 2 (Pc = phthalocyanine) single-molecule magnets using multiconfigurational ab initio methods including spin–orbit interaction. Since the electronic ground and first-excited (quasi)doublets are well separated in energy, the microscopic Hamiltonian can be mapped onto an effective Hamiltonian with an electronic pseudospin S = 1/2. From the ab initio calculated parameters, we find that the magnetic hyperfine coupling is dominated by the interaction of the Tb nuclear spin with electronic orbital angular momentum. The asymmetric 4f-like electronic charge distribution leads to a strong nuclear quadrupole interaction with significant transverse terms for the molecule with low symmetry. The ab initio calculated electronic–nuclear spectrum including the magnetic hyperfine and quadrupole interactions is in excellent agreement with the experiment. We further find that the transverse quadrupole interactions significantly influence the avoided level crossings in magnetization dynamics and that the molecular distortions affect mostly the Fermi contact terms as well as the transverse quadrupole interactions. Synopsis Hyperfine interactions for 159 Tb nucleus in TbPc 2 single-molecule magnets are investigated from first-principles using multiconfigurational calculations. Strong nuclear quadrupole and magnetic hyperfine coupling are found, with the latter being dominated by the paramagnetic spin-orbital mechanism. Furthermore, we construct an ab initio pseudospin Hamiltonian and obtain the electronic-nuclear spectrum that is in excellent agreement with experiment. The Zeeman diagram is calculated, and the magnetization dynamics is discussed. The effects of molecular distortions are researched.

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

Hydrodynamical Simulations of Black Hole Binary Formation in AGN Disks

Abstract We study close encounters between two single black holes (BHs) embedded in an AGN disk using a series of global 2D hydrodynamics simulations. We find that when the disk density is sufficiently high, bound BH binaries can be formed by the collision of their circum-single disks. Our analysis demonstrates that, after a BH pair passes the pericenter of their relative trajectory, post-collision gas drag may slow down the BHs, possibly forcing the two BHs to stay tightly bound. A binary formed by a close encounter can have a compact semimajor axis, large eccentricity, and retrograde orbital angular momentum. We provide a fitting formula that can accurately predict whether a close encounter can form a binary based on the gas mass and the incoming energy of the encounter. This fitting formula can be easily implemented in other long-term simulations that study the dynamical evolution of BHs in active galactic nucleus disks.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2002

Dynamical Models of the Solar System Formation and Evolution

Mark Lewis has extended his them is work by completing a series of N-body simulations of a narrow ring that: is in the location of Saturn's F-ring and is perturbed by a single satellite comparable to Prometheus, but on a circular orbit. We had previously shown how the satellite perturbations can cause a broadly distributed sparse population of ring particles to become concentrated into narrow rings that can be maintained outside of any resonance location. For low optical depths, the collisions between ring particles are highly localized in the peaks of the satellite wakes. The inelastic collisions therefore occur at a particular orbital phase angle so as to damp the azimuthal component of the relative velocities. Since particle positions are not changed by collisions, the semimajor axes of the particles are shifted toward the actual particle positions where the collisions occur. Thus, negative radial diffusion can occur while conserving orbital angular momentum so long as the forced eccentricity is continually re-excited by the satellite. We speculated that the separation between the final ringlets was largely determined by the magnitude of the forced eccentricities induced by the satellite at closest approach. We carried out a series of simulations with a variety of different satellite masses in order to vary the magnitude of the forced eccentricity. We found that indeed the final spacing of the ringlets does increase with the magnitude of the forced eccentricity (Lewis and Stewart 2002). This occurs because neighboring eccentric ringlets drift out of phase with one another due to Keplerian shear and eventually collide with one another, leading to a smaller number of more widely spaced ringlets, The time scale required to form narrow ringlets in these simulations is much shorter than one would expect from standard theories based upon the orbit-averaged torque produced by multiple passes by the satellite. We find that the initial ringlets form in less than two synodic periods and the final state is typically reached in 10 to 20 synodic periods. These studies move us closer to understanding the significantly more complex system of Saturn's F ring, where the perturbation magnitude varies over short temporal and spatial time scales due to the orbital eccentricities of the perturbing satellite. We are currently extending the simulation to allow for an eccentric orbit of the satellite.

Stewart, Glen R.↗
DOE OSTI2020

Magnetic fluctuations and the spin–orbit interaction in Mott insulating CoO

Motivated by the presence of an unquenched orbital angular momentum in CoO, a team at Chalk River, including a recently hired research officer Roger Cowley, performed the first inelastic neutron scattering experiments on the classic Mott insulator. Despite identifying two magnon modes at the zone boundary, the team was unable to parameterise the low energy magnetic excitation spectrum below TN using conventional pseudo-bosonic approaches, instead achieving only qualitative agreement. It would not be for another 40 years that Roger, now at Oxford and motivated by the discovery of the high-Tc cuprate superconductors, would make another attempt at the parameterisation of the magnetic excitation spectrum that had previously alluded him at the start of his career. Upon his return to CoO, Roger found a system embroiled in controversy, with some of its most fundamental parameters still remaining undetermined. Faced with such a formidable task, Roger performed a series of inelastic neutron scattering experiments in the early 2010s on both CoO and a magnetically dilute structural analogue Mg 0.97 Co 0.03 O. These experiments would prove instrumental in the determination of both single-ion and cooperative magnetic parameters for CoO. Both these sets of parameters would eventually be used in a spin–orbit exciton model, developed by his longtime friend and collaborator Bill Buyers, to successfully parameterise the complex spectrum that both measured at Chalk River almost 50 years prior. The story of CoO is of one that has come full circle, one filled with both spectacular failures and intermittent, yet profound, little victories.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hyperfine and quadrupole interactions for Dy isotopes in DyPc 2 molecules

Nuclear spin levels play a vital role in understanding magnetization dynamics and implementation and control of quantum bits in lanthanide-based single-molecule magnets. We investigate the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei in anionic DyPc 2 (Pc=phthalocyanine) single-molecule magnets, using multiconfigurational ab initio methods (beyond density-functional theory) including spin–orbit interaction. The two isotopes of Dy are chosen because the others have zero nuclear spin. Both isotopes have the nuclear spin I =5/2, although the magnitude and sign of the nuclear magnetic moment differ from each other. The large energy gap between the electronic ground and first-excited Kramers doublets, allows us to map the microscopic hyperfine and quadrupole interaction Hamiltonian onto an effective Hamiltonian with an electronic pseudo-spin that corresponds to the ground Kramers doublet. Our ab initio calculations illustrate that the coupling between the nuclear spin and electronic orbital angular momentum contributes the most to the hyperfine interaction and that both the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei are much smaller than those for the 159 Tb nucleus in TbPc 2 single-molecule magnets. The calculated separations of the electronic-nuclear levels are comparable to experimental data reported for 163 DyPc 2 . We demonstrate that hyperfine interaction for the Dy Kramers ion leads to tunnel splitting (or quantum tunneling of magnetization) at zero field. This effect does not occur for TbPc 2 single-molecule magnets. The magnetic field values of the avoided level crossings for 161 DyPc 2 and 163 DyPc 2 are found to be noticeably different, which can be observed from the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗