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At least 127 records · Page 7

All sources NASA NTRS DOE OSTI

DOE OSTI2023

On the circularly polarized luminescence of individual triplet sublevels

Here, we discuss the possibility of using circularly polarized luminescence (CPL) as a tool to probe individual triplet spin sublevels that are populated nonadiabatically following photoexcitation. This study is motivated by a mechanism proposed for chirality-induced spin selectivity in which coupled electronic-nuclear dynamics may lead to a non-statistical population of the three triplet sublevels in chiral systems. We find that low-temperature CPL should aid in quantifying the exact spin state/s populated through coupled electronic-nuclear motion in chiral molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Toward a long-lifetime polarized photoelectron gun for the Ce+BAF positron source

The addition of spin-polarized, continuous-wave (c.w.) positron beams to the 12 GeV Continuous Electron Beam Accelerator Facility (CEBAF) would provide a significant capability to the experimental nuclear physics program at Jefferson Lab. Based on bremsstrahlung and pair-production in a high-Z target, the positron source requires a 120 MeV spin-polarized c.w. electron beam of several milliamperes. While the beam dynamics of the high-current electron beam are tenable, sustaining this current for weeks of user operations requires an unprecedented charge lifetime from a high-polarization GaAs-based photocathode. A promising approach to exceed the kilocoulomb charge lifetime barrier is reducing the ion back-bombardment fluence at the photocathode. By increasing the laser size and managing the emittance growth with an adequate cathode/anode design, significantly enhanced charge lifetime may be achieved. Based upon a new simulation model that qualitatively explains the lifetime data previously measured at different spot sizes, we describe the practical implications on the parameter space available for a kilocoulomb-lifetime polarized photogun design.

Bruker, M.↗

DOE OSTI2024

Toward a long-lifetime polarized photoelectron gun for the Ce+BAF positron source

Bruker, M.↗

DOE OSTI2022

General tensor structure for electron scattering in terms of invariant responses

The general structure of semi-inclusive polarized electron scattering from polarized spin-1/2 targets is developed for use at all energy scales, from modest-energy nuclear physics applications to use in very high energy particle physics. The leptonic and hadronic tensors that enter in the formalism are constructed in a general covariant way in terms of kinematic factors that are frame dependent but model independent and invariant response functions which contain all of the model-dependent dynamics. In the process of developing the general problem the relationships to the conventional responses expressed in terms of the helicity components of the exchanged virtual photon are presented. For semi-inclusive electron scattering with polarized electrons and polarized spin-1/2 targets one finds that 18 invariant response functions are required, each depending on four Lorentz scalar invariants. Additionally it is shown how the semi-inclusive cross sections are related via integrations over the momentum of the selected coincidence particle and sums over open channels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Characterization of light-induced potentials in the strong-field dissociation of O 2 +

In this work, we investigate theoretically the imprints of light-induced potentials (LIPs) on the dissociation dynamics of O 2 + molecular ions, as observable in angle-resolved fragment kinetic-energy-release (KER) spectra. Following the vibrational and rotational dynamics of the initial pump-laser-excited cationic nuclear wave packet, while accounting for the dipole coupling between the O 2 + ( a 4 Π u ) and O 2 + ( f 4 Π g ) electronic states in 800-nm 40-fs probe-laser pulses with peak intensities between 10 13 and 10 14 W / cm 2 , we calculate angle-resolved KER spectra which reveal characteristic energy- and angle-dependent fringe structures. These fringes shift downward in energy as the molecular alignment angle θ relative to the probe-pulse polarization direction increases from 0 to π / 2 . The angle-dependent shifts in the KER fringes increase for larger probe-pulse peak intensities and follow the angle and light-wave-intensity dependence of the vibrational spectrum in the associated Floquet bond-hardening well, which is a manifestation of transient O 2 + nuclear-probability trapping in the LIP during dissociation. By examining the rovibrational dynamics of the dissociating molecular cation near the light-induced conical intersection (LICI) in the cationic LIP surface at θ = π / 2 , we identify related angle-dependent structures in the KER spectra, suggesting a means for assessing the significance of LICIs in molecular dissociation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

A research program to measure the lifetime of spin polarized fuel

The use of spin polarized fuel could increase the deuterium-tritium (D-T) fusion cross section by a factor of 1.5 and, owing to alpha heating, increase the fusion power by an even larger factor. Issues associated with the use of polarized fuel in a reactor are identified. Theoretically, nuclei remain polarized in a hot fusion plasma. The similarity between the Lorentz force law and the Bloch equations suggests polarization can be preserved despite the rich electromagnetic spectrum present in a magnetic fusion device. The most important depolarization mechanisms can be tested in existing devices. The use of polarized deuterium and 3 He in an experiment avoids the complexities of handling tritium, while encompassing the same nuclear reaction spin-physics, making it a useful proxy to study issues associated with full D-T implementation. 3 He fuel with 65% polarization can be prepared by permeating optically-pumped 3 He into a shell pellet. Dynamically polarized 7 Li-D pellets can achieve 70% vector polarization for the deuterium. Cryogenically-frozen pellets can be injected into fusion facilities by special injectors that minimize depolarizing field gradients. Alternatively, polarized nuclei could be injected as a neutral beam. Once injected, the lifetime of the polarized fuel is monitored through measurements of escaping charged fusion products. Multiple experimental scenarios to measure the polarization lifetime in the DIII-D tokamak and other magnetic-confinement facilities are discussed, followed by outstanding issues that warrant further study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Robust Millisecond Coherence Times of Erbium Electron Spins

Erbium doped solids are prime candidates for quantum memories in optical quantum networks given their telecom-compatible photon emission. An electron spin of erbium with millisecond coherence time is desirable for generating remote entanglement between adjacent quantum network nodes. Here, in this study, we report GHz-range electron spin transitions of 167 Er 3+ in yttrium oxide (Y 2 O 3 ) matrix with coherence times that are consistently longer than a millisecond. By polarizing para magnetic impurity spins we achieve a spin T 2 up to 1.46 ms, and up to 7.1 ms after dynamical decoupling. These coherence lifetimes are among the longest found for erbium in crystalline matrices despite the presence of host nuclear spins. We further enhance the coherence time beyond conventional dynamical decoupling, using customized sequences to simultaneously mitigate spectral diffusion and dipolar interactions. Our study not only establishes 167 Er 3+ : Y 2 O 3 as a significant quantum memory platform but also provides a guideline for engineering long-lived erbium spins in a variety of host materials for quantum technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Environment-imposed selection rules for nuclear-spin conversion of H 2 in molecular crystals

Nuclear-spin conversion in molecular hydrogen is governed by strict symmetry rules that typically require magnetic fields or catalytic surfaces to break. Here we demonstrate that the intrinsic tensor composition of a non-magnetic molecular crystal field can impose and relax these rules without external fields. High-resolution infrared spectra of H 2 in crystalline CO 2 reveal large rank-2 (quadrupolar) crystal-field splittings of the 𝑚 sublevels, while nuclear-spin conversion occurs only through 𝛥𝑚 = 0 channels. Replacing CO 2 with polar N 2 O introduces rank-1 (dipole) components that partially open 𝛥⁢𝑚 ≠ 0 pathways, while incorporation of paramagnetic NO 2 fully lifts the restriction. Furthermore, these results establish a direct correspondence between crystal-field tensor rank and nuclear-spin dynamics, introducing a general symmetry-based framework for designing and controlling spin-isomer populations and quantum-state connectivity in molecular solids.

McLane, Nathan [University of Maryland, College Pa↗

DOE OSTI2025

Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure, σ-Donation, and Pt–Pt Spin–Spin Coupling

This study investigates the trans influence in dinuclear platinum(III) complexes using a combined approach of ab initio molecular dynamics and natural localized molecular orbital (NLMO) analysis. Focusing on pivalamidate-bridged Pt III complexes with axial ligands of varying σ-donation strength, it is quantified how ligand−metal interactions propagate through the Pt−Pt bond, and how they affect bond polarization, axial water coordination, and 1 J PtPt spin−spin coupling constants. NLMO analysis reveals quantitatively that strong σ-donating ligands polarize the Pt−Pt bond, shifting the electron density toward the opposite platinum center. The polarization mechanism is identified as the primary reason for the observed reduction of 1 J PtPt , because the bond polarization diminishes the transmission of the nuclear magnetic spin-induced electron spin density through the Pt−Pt bond. Additionally, the destabilization of axial water coordination at the opposite Pt site can be rationalized through a polarizationinduced Pt IV − Pt II -like mixed-valence character.

Ab initio molecular dynamics↗

DOE OSTI2025

Nanoscale engineering and dynamic stabilization of mesoscopic spin textures

Thermalization, while ubiquitous in physics, has traditionally been viewed as an obstacle to be mitigated. In contrast, we demonstrate here the use of thermalization in the generation, control, and readout of “shell-like” spin textures with interacting 13 C nuclear spins in diamond, wherein spins are polarized oppositely on either side of a critical radius. The textures span several nanometers and encompass many hundred spins; they are created and interrogated without manipulating the nuclear spins individually. Long-time stabilization is achieved via prethermalization to a Floquet-engineered Hamiltonian under the electronic gradient field: The texture is therefore metastable and robust against spin diffusion. This enables the state to endure over multiple minutes before it decays. Our work on spin-state engineering paves the way for applications in quantum simulation and nanoscale imaging.

42 ENGINEERING↗

NASA NTRSDate not supplied

Dynamics of Solar Energetic Particles in Geospace

Solar energetic particles (SEPs) penetrate deep into the geospace and the Earth's atmosphere, initiating nuclear and chemical reactions. These reactions produce secondary hadrons, leptons, and photons, posing radiation hazards at commercial aviation altitudes, particularly during high-latitude flights. During solar particle events, protons with energies above 10 MeV can reach below 100 km altitude, causing ionization that disrupts HF communication and navigation in polar regions. Galactic Cosmic Rays (GCRs) and Solar Energetic Particles (SEPs) pose radiation risks to satellites, astronauts, and ground infrastructure. High-energy particles can lead to single-event effects in spacecraft electronics, such as upsets, latch-ups, and burnouts. These particles also interact with the Earth's atmosphere, generating ionization and secondary particles like hadrons, leptons, and photons, creating hazards for astronauts, especially during extravehicular activities. The work presented in the paper is focused on characterizing the SEP population in geospace in the altitude range starting from that of LEO through MEO and GEO, and up to the magnetopause accounting for the realistic geomagnetic field. The dynamics of SEPs are studied during quiet and geomagnetically active times using Monte Carlo simulations. The paper discusses the variability of the SEP population in geospace in response to geomagnetic activity. The former manifests in the temporal trapping of SEPs in geospace and the suppression of rigidity cutoff during geomagnetic storms.

Valeriy Tenishev↗

DOE OSTI2020

Neutron spin dynamics in polarized targets

We present neutron elastic scattering amplitude for arbitrary polarized target in irreducible spherical tensor representation. Here, the general approach for the description of neutron spin dynamics for the propagation trough the medium with an arbitrary polarization is discussed in a relation to the search for time reversal invariance violation in neutron scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1979

Earthquake Testing

During NASA's Apollo program, it was necessary to subject the mammoth Saturn V launch vehicle to extremely forceful vibrations to assure the moonbooster's structural integrity in flight. Marshall Space Flight Center assigned vibration testing to a contractor, the Scientific Services and Systems Group of Wyle Laboratories, Norco, California. Wyle-3S, as the group is known, built a large facility at Huntsville, Alabama, and equipped it with an enormously forceful shock and vibration system to simulate the liftoff stresses the Saturn V would encounter. Saturn V is no longer in service, but Wyle-3S has found spinoff utility for its vibration facility. It is now being used to simulate earthquake effects on various kinds of equipment, principally equipment intended for use in nuclear power generation. Government regulations require that such equipment demonstrate its ability to survive earthquake conditions. In upper left photo, Wyle3S is preparing to conduct an earthquake test on a 25ton diesel generator built by Atlas Polar Company, Ltd., Toronto, Canada, for emergency use in a Canadian nuclear power plant. Being readied for test in the lower left photo is a large circuit breaker to be used by Duke Power Company, Charlotte, North Carolina. Electro-hydraulic and electro-dynamic shakers in and around the pit simulate earthquake forces.

Source record↗

DOE OSTI2020

Selective bond formation triggered by short optical pulses: quantum dynamics of a four-center ring closure

Here we report bond formation induced by an ultrashort UV pulse. The photochemical process is described by quantum dynamics as coherent electronic and nuclear motions during the ultrashort pulse induced ring closure of norbornadiene to quadricyclane. Norbornadiene consists of two ethylene moieties connected by a rigid (CH 2 ) 3 bridge. Upon photoexcitation, two new sigma bonds are formed, resulting in the closure of a four-atom ring. As a medium-sized polyatomic molecule, norbornadiene exhibits a high density of strongly coupled electronic states from about 6 eV above the ground state. We report on inducing the formation of the new bonds using a short femtosecond UV pulse to pump a non-equilibrium electronic density in the open form that evolves towards the closed ring form. As the coherent electronic-nuclear coupled dynamics unfold, the excited states change character through non-adiabatic interactions and become valence states for the two new C–C bonds of quadricyclane. Our three-dimensional fully quantum dynamical grid simulations during the first 200 fs show that short UV pulses of different polarization initiate markedly different initial non-equilibrium electronic densities that follow different dynamical paths to the S 0 /S 1 conical intersection. They lead to different initial relative yields of quadricyclane, thereby opening the way to controlling bond-making with attopulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Solvation dynamics of choline fluoride in ethylene glycol – Water mixtures

Due to their favorable physical properties, deep eutectic solvents (DESs) have been of interest in many applications in the energy and industry sectors. In this study, we investigate the new deep eutectic solvent ethalineF (a 1:2 M ratio of choline fluoride:ethylene glycol) and the effect of water addition on the solvation dynamics compared to the better known ethaline (a 1:2 M ratio of choline chloride:ethylene glycol). Femtosecond transient absorption spectroscopy and NMR diffusometry were used to study the solvation dynamics. 19 F NMR spectra were obtained for ethalineF solutions with different water additions. The 19 F NMR spectra show two fluorine signals; one can be assigned to fluoride anions solvated by EG and the other signal to fluoride anions associated with the much heavier and less mobile choline cation. Density, viscosity, conductivity, and E T (30) polarity measurements are also provided for ethalineF. The nuclear spin nature of fluorine atom permits to measure the self-diffusion coefficient of the negative ion in addition of the cation diffusion in a choline halide based deep eutectic solvent system. This allows to calculate the NMR-predicted conductivities σ NMR . The obtained ion dissociation coefficients α D at different water concentrations suggest a partial ion dissociation which was commensurate with the relatively low ion conductivity. Furthermore, the observed modest conductivity of ethalineF is explained in terms of ion association as well as the gradual increase in conductivity caused by the addition of water.

19F NMR↗

DOE OSTI2021

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Despite surging interest in molten salt reactors and thermal storage systems, knowledge of the physicochemical properties of molten salts are still inadequate due to demanding experiments that require high temperature, impurity control, and corrosion mitigation. Therefore, the ability to predict these properties for molten salts from first-principles computations is urgently needed. Herein, we developed and compared a machine-learned neural network force field (NNFF) and a reparametrized rigid ion model (RIM) for a prototypical molten salt LiF–NaF–KF (FLiNaK). We found that NNFF was able to reproduce both the structural and transport properties of the molten salt with first-principles accuracy and classical-MD computational efficiency. Furthermore, the correlation between the local atomic structures and the dynamics was identified by comparing with RIMs, suggesting the significance of polarization of anions implicitly embedded in the NNFF. Furthermore, this work demonstrated a computational framework that can facilitate the screening of molten salts with different chemical compositions, impurities, and additives, and at different thermodynamic conditions suitable for the next-generation nuclear reactors and thermal energy storage facilities.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Semi-inclusive deep-inelastic scattering on a polarized spin-1 target. I. Cross section and spin observables

We develop the theoretical framework for semi-inclusive deep-inelastic scattering on a polarized spin-1 target and apply it to scattering on the polarized deuteron with spectator nucleon tagging. In Part I (this article) we present the general form of the semi-inclusive cross section and polarization observables for the spin-1 target. A relativistically covariant formulation in terms of four-vectors and invariant polarization parameters is employed. The target polarization is described by a spin density matrix with vector and tensor polarization. The spin and azimuthal angle dependence of the semi-inclusive cross section is derived and parametrized in terms of invariant structure functions. To validate the result, the structure functions are expressed as photon-target helicity amplitudes with known symmetry properties. The expressions presented here are kinematic (no assumptions about particle production dynamics) and valid in all regions of the deep-inelastic final state (current and target fragmentation regions). In Part II (following article), we consider deep-inelastic scattering on the polarized deuteron with spectator nucleon tagging as a special case of target fragmentation. The semi-inclusive structure functions are computed by separating nuclear and hadronic structure, and the polarization observables are explored as functions of the tagged nucleon momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Anomalous neutron nuclear-magnetic interference spectroscopy

The electron–phonon interaction plays a critical role in materials’ electrical, thermal, optical, and superconducting properties. However, measuring the phonon mode-resolved electron–phonon interaction has been challenging. Here we propose neutron-scattering-based Anomalous Neutron nUclear-Magnetic Interference Spectroscopy (ANUBIS), where the co-existence of neutron nuclear scattering and magnetic scattering leads to anomalous dynamical structure factor under the presence of the electron–phonon interaction. Such anomalous structure factor is linear in electron–phonon coupling constant at the phonon wavevector, and is directly proportional to the momentum and energy-resolved dielectric function. The experimental configuration can be achieved using existing polarized inelastic neutron scattering setup, and an order-of-magnitude estimate shows the viability to observe the anomalous scattering signal is around to 10 –4 to 10 –3 relative to phonon scattering, which is examined through the preliminary experiments and achievable at emerging neutron facilities. As a result, our proposal offers an alternative neutron-based metrology to probe the crucial electronic properties.

Electron-phonon interactions↗