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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 757 records · Page 42
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DOE OSTI2022

An Electron-scattering Time Delay in Black Hole Accretion Disks

Abstract Universal to black hole X-ray binaries, the high-frequency soft lag gets longer during the hard-to-intermediate state transition, evolving from ≲1 to ∼10 ms. The soft lag production mechanism is thermal disk reprocessing of nonthermal coronal irradiation. X-ray reverberation models account for the light-travel time delay external to the disk, but assume instantaneous reprocessing of the irradiation inside the electron-scattering-dominated disk atmosphere. We model this neglected scattering time delay as a random walk within an α -disk atmosphere, with approximate opacities. To explain soft lag trends, we consider a limiting case of the scattering time delay that we dub the thermalization time delay, t th ; this is the time for irradiation to scatter its way down to the effective photosphere, where it gets thermalized, and then scatter its way back out. We demonstrate that t th plausibly evolves from being inconsequential for low mass accretion rates m ̇ characteristic of the hard state, to rivaling or exceeding the light-travel time delay for m ̇ characteristic of the intermediate state. However, our crude model confines t th to a narrow annulus near peak accretion power dissipation, so cannot yet explain in detail the anomalously long-duration soft lags associated with larger disk radii. We call for time-dependent models with accurate opacities to assess the potential relevance of a scattering delay.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

TeV Neutrinos and Hard X-Rays from Relativistic Reconnection in the Corona of NGC 1068

Abstract The recent discovery of astrophysical neutrinos from the Seyfert galaxy NGC 1068 suggests the presence of nonthermal protons within a compact “coronal” region close to the central black hole. The acceleration mechanism of these nonthermal protons remains elusive. We show that a large-scale magnetic reconnection layer, of the order of a few gravitational radii, may provide such a mechanism. In such a scenario, rough energy equipartition between magnetic fields, X-ray photons, and nonthermal protons is established in the reconnection region. Motivated by recent 3D particle-in-cell simulations of relativistic reconnection, we assume that the spectrum of accelerated protons is a broken power law, with the break energy being constrained by energy conservation (i.e., the energy density of accelerated protons is at most comparable to the magnetic energy density). The proton spectrum is dn p / dE p ∝ E p − 1 below the break and dn p / dE p ∝ E p − s above the break, with IceCube neutrino observations suggesting s ≃ 3. Protons above the break lose most of their energy within the reconnection layer via photohadronic collisions with the coronal X-rays, producing a neutrino signal in good agreement with the recent observations. Gamma rays injected in photohadronic collisions are cascaded to lower energies, sustaining the population of electron–positron pairs that makes the corona moderately Compton thick.

Astronomy & Astrophysics↗
DOE OSTI2024

How to Turn Jets into Cylinders near Supermassive Black Holes in 3D General Relativistic Magnetohydrodynamic Simulations

Abstract Accreting supermassive black holes (SMBHs) produce highly magnetized relativistic jets that tend to collimate gradually as they propagate outward. However, recent radio interferometric observations of the 3C 84 galaxy reveal a stunning, cylindrical jet already at several hundred SMBH gravitational radii,r≳ 350r g . We explore how such extreme collimation emerges via a suite of 3D general relativistic magnetohydrodynamic simulations. We consider an SMBH surrounded by a magnetized torus immersed in a constant-density ambient medium that starts at the edge of the SMBH sphere of influence, chosen to be much larger than the SMBH gravitational radius,r B = 10 3 r g . We find that radiatively inefficient accretion flows (e.g., M87) produce winds that collimate the jets into parabolas near the black hole. After the disk winds stop collimating the jets atr≲r B , they turn conical. Once outsider B , the jets run into the ambient medium and form backflows that collimate the jets into cylinders some distance beyondr B . Interestingly, for radiatively efficient accretion, as in 3C 84, the radiative cooling saps the energy out of the disk winds; at early times, they cannot efficiently collimate the jets, which skip the initial parabolic collimation stage, start out conical near the SMBH, and turn into cylinders already atr≃ 300r g , as observed in 3C 84. Over time, the jet power remains approximately constant, whereas the mass accretion rate increases; the winds grow in strength and start to collimate the jets, which become quasi-parabolic near the base, and the transition point to a nearly cylindrical jet profile moves outward while remaining insider B .

Astronomy & Astrophysics↗
DOE OSTI2024

Constraining the Dense Matter Equation of State with New NICER Mass–Radius Measurements and New Chiral Effective Field Theory Inputs

Pulse profile modeling of X-ray data from the Neutron Star Interior Composition Explorer is now enabling precision inference of neutron star mass and radius. Combined with nuclear physics constraints from chiral effective field theory (χEFT), and masses and tidal deformabilities inferred from gravitational-wave detections of binary neutron star mergers, this has led to a steady improvement in our understanding of the dense matter equation of state (EOS). Here, we consider the impact of several new results: the radius measurement for the 1.42 M ⊙ pulsar PSR J0437−4715 presented by Choudhury et al., updates to the masses and radii of PSR J0740+6620 and PSR J0030+0451, and new χEFT results for neutron star matter up to 1.5 times nuclear saturation density. Using two different high-density EOS extensions—a piecewise-polytropic (PP) model and a model based on the speed of sound in a neutron star (CS)—we find the radius of a 1.4 M ⊙ (2.0 M ⊙ ) neutron star to be constrained to the 95% credible ranges ${12.28}_{-0.76}^{+0.50}$ km (${12.33}_{-1.34}^{+0.70}$ km) for the PP model and ${12.01}_{-0.75}^{+0.56}$ km (${11.55}_{-1.09}^{+0.94}$ km) for the CS model. The maximum neutron star mass is predicted to be ${2.15}_{-0.16}^{+0.14}$M ⊙ and ${2.08}_{-0.16}^{+0.28}$M ⊙ for the PP and CS models, respectively. We explore the sensitivity of our results to different orders and different densities up to which χEFT is used, and show how the astrophysical observations provide constraints for the pressure at intermediate densities. Moreover, we investigate the difference R 2.0 − R 1.4 of the radius of 2 M ⊙ and 1.4 M ⊙ neutron stars within our EOS inference.

gravitational wave sources↗
DOE OSTI2024

XRISM Spectroscopy of the Fe Kα Emission Line in the Seyfert Active Galactic Nucleus NGC 4151 Reveals the Disk, Broad-line Region, and Torus

Abstract We present an analysis of the first two XRISM/Resolve spectra of the well-known Seyfert-1.5 active galactic nucleus (AGN) in NGC 4151, obtained in 2023 December. Our work focuses on the nature of the narrow Fe K α emission line at 6.4 keV, the strongest and most common X-ray line observed in AGN. The total line is found to consist of three components. Even the narrowest component of the line is resolved with evident Fe K α ,1 (6.404 keV) and K α ,2 (6.391 keV) contributions in a 2:1 flux ratio, fully consistent with neutral gas with negligible bulk velocity. Subject to the limitations of our models, the narrowest and intermediate-width components are consistent with emission from optically thin gas, suggesting that they arise in a disk atmosphere and/or wind. Modeling the three line components in terms of Keplerian broadening, they are readily associated with (1) the inner wall of the “torus,” (2) the innermost optical “broad-line region” (or “X-ray BLR”), and (3) a region with a radius of r ≃ 100 GM / c 2 that may signal a warp in the accretion disk. Viable alternative explanations of the broadest component include a fast-wind component and/or scattering; however, we find evidence of variability in the narrow Fe K α line complex on timescales consistent with small radii. The best-fit models are statistically superior to simple Voigt functions, but when fit with Voigt profiles the time-averaged lines are consistent with a projected velocity broadening of FWHM = 1600 − 200 + 400 km s − 1 . Overall, the resolution and sensitivity of XRISM show that the narrow Fe K line in AGN is an effective probe of all key parts of the accretion flow, as it is currently understood. We discuss the implications of these findings for our understanding of AGN accretion, future studies with XRISM, and X-ray-based black hole mass measurements.

Audard, Marc (ORCID:000000034721034X)↗
DOE OSTI2026

XRISM Finds the Changing-look Active Galactic Nucleus NGC 1365 in an Extended Low State: A Dense, Highly Ionized Outflow Obscures the Central Source

We present the first XRISM/Resolve observations of the active galactic nucleus NGC 1365, obtained in 2024 February and July. NGC 1365 is known for rapid transitions between Compton-thick and Compton-thin states, along with strong absorption from a highly ionized wind. During our observations, the source was found in a persistent low-flux state, characterized by a decrease in hard-X-ray luminosity and significant line-of-sight obscuration. In this state, XRISM/Resolve reveals clear Fe XXV and Fe XXVI absorption lines together with, for the first time in this source, corresponding emission lines. These features may arise either from reemission from a photoionized wind (P Cygni profile) or from collisionally ionized gas associated with outflow-driven shocks in the interstellar medium. We estimate the wind launch radius to be approximately 10 16 cm (∼10 4 R g ), consistent with the location of the X-ray broadline region. We also resolve a broadened Fe Kα line by σ ∼ 1300 km s −1 , placing it at similar scales to the wind, consistent with radii inferred from disk-broadening models and the variability of the Fe Kα broad line. The similarity of the Fe Kα profile to the Hβ wing and broad Paα width indicates that the X-ray-emitting region is likely cospatial with the optical/infrared broadline region and originates from the same gas.

Astronomy and AstroPhysics↗
DOE OSTI2026

Evidence of 5 minute Oscillations from Parker Solar Probe

The Sun’s surface vibrates in characteristic 5 minute oscillations, known as p-modes, generated by sound waves trapped within the convection zone. Although these oscillations have long been hypothesized to reach into the solar wind, direct in situ evidence has remained elusive, even during previous close encounters by Parker Solar Probe (PSP). Here, we present strong in situ evidence of 5 minute oscillations in the upper solar corona, based on observations from PSP’s three closest perihelia. In two events at 9.9 solar radii (R ⊙ ), we identify statistically significant (∼6σ) 3.1–3.2 mHz peaks in the magnetic field power spectrum, each appearing as a large-amplitude, spherically polarized Alfvénic wave train lasting approximately 35 minutes. These results demonstrate that global solar oscillations can reach the solar wind.

Fast solar wind↗
DOE OSTI2026

Distributions of Particles Accelerated by Strong Alfvénic Turbulence

This work presents a model for generating nonthermal power-law tails of particles’ energy probability density functions in turbulent collisionless plasmas, applicable to both nonrelativistic and relativistic scenarios. We propose that strong Alfvénic turbulence energizes plasma particles through curvature acceleration, particularly for particles with Larmor radii comparable to the scales of turbulence. When the energy density of the energized particles increases, the efficiency of the energy exchange process diminishes. As a result, the acceleration process saturates, leading to power-law distributions of particle momentum and energy. In the nonrelativistic case, the momentum probability density function scales as f(p)dp ∝ p −3 dp, while in the ultrarelativistic case, the energy probability density function scales as f(γ)dγ ∝ γ −3 dγ, where γ is the Lorentz factor. This model provides a unified framework for understanding particle acceleration in both energy regimes, complementing existing analytical approaches. The predicted scalings are consistent with available observations of energetic ion distributions in the heliosphere and with the findings from numerical simulations of ultrarelativistic particle acceleration in magnetically dominated plasma turbulence.

Alfven waves↗
DOE OSTI2025

One Million Open-source Cislunar Orbits

Cislunar space, encompassing the region from geosynchronous orbit to beyond the Moon, is poised to become a cornerstone for future exploration, scientific discovery, and national security. Missions in this region, spanning durations from weeks to decades, require robust infrastructure and reliable transit capabilities. The complex gravitational influences of the Moon, Sun, and planets, along with thermal radiation from Earth and the Sun, lead to significant trajectory deviations, resulting in kilometer-scale errors within days. Leveraging the high-performance computing resources at Lawrence Livermore National Laboratory (LLNL), we have simulated one million high-fidelity cislunar trajectories, now publicly available via LLNL’s Green Data Oasis and the Unified Data Library. Generated using the open-source Space Situational Awareness Python package, these trajectories match the precision of commercial tools such as AGI’s Systems Tool Kit and NASA’s General Mission Analysis Tool. This data set is a valuable resource for reference, statistical analysis of cislunar orbit populations, and training machine learning models for rapid orbit classification with minimal observational input. Preliminary analysis reveals stable bands in Keplerian element space, particularly around five geosynchronous radii across a range of inclinations and eccentricities. Beyond this threshold, the Moon’s influence disrupts most unassisted orbits, though co-orbiting L4/L5 Lunar Trojans persist throughout the six-year simulation.

Astronomy and AstroPhysics↗
DOE OSTI2021

Cloud droplet diffusional growth in homogeneous isotropic turbulence: bin microphysics versus Lagrangian super-droplet simulations

The increase in the spectral width of an initially monodisperse population of cloud droplets in homogeneous isotropic turbulence is investigated by applying a finite-difference fluid flow model combined with either Eulerian bin microphysics or a Lagrangian particle-based scheme. The turbulence is forced applying a variant of the so-called linear forcing method that maintains the mean turbulent kinetic energy (TKE) and the TKE partitioning between velocity components. The latter is important for maintaining the quasi-steady forcing of the supersaturation fluctuations that drive the increase in the spectral width. We apply a large computational domain (64 3 m 3 ), one of the domains considered in Thomas et al. (2020). The simulations apply 1 m grid length and are in the spirit of the implicit large eddy simulation (ILES), that is, with small-scale dissipation provided by the model numerics. This is in contrast to the scaled-up direct numerical simulation (DNS) applied in Thomas et al. (2020). Two TKE intensities and three different droplet concentrations are considered. Analytic solutions derived in Sardina et al. (2015), valid for the case when the turbulence integral timescale is much larger than the droplet phase relaxation timescale, are used to guide the comparison between the two microphysics simulation techniques. The Lagrangian approach reproduces the scalings relatively well. Representing the spectral width increase in time is more challenging for the bin microphysics because appropriately high resolution in the bin space is needed. The bin width of 0.5 µm is only sufficient for the lowest droplet concentration (26 cm -3 ). For the highest droplet concentration (650 cm -3 ), an order of magnitude smaller bin size is barely sufficient. The scalings are not expected to be valid for the lowest droplet concentration and the high-TKE case, and the two microphysics schemes represent similar departures. Finally, because the fluid flow is the same for all simulations featuring either low or high TKE, one can compare point-by-point simulation results. Such a comparison shows very close temperature and water vapor point-by-point values across the computational domain and larger differences between simulated mean droplet radii and spectral width. The latter are explained by fundamental differences in the two simulation methodologies, numerical diffusion in the Eulerian bin approach and a relatively small number of Lagrangian particles that are used in the particle-based microphysics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Harnessing stratospheric diffusion barriers for enhanced climate geoengineering

Stratospheric sulfate aerosol geoengineering is a proposed method to temporarily intervene in the climate system to increase the reflectance of shortwave radiation and reduce mean global temperature. In previous climate modeling studies, choosing injection locations for geoengineering aerosols has, thus far, only utilized the average dynamics of stratospheric wind fields instead of accounting for the essential role of time-varying material transport barriers in turbulent atmospheric flows. Here we conduct the first analysis of sulfate aerosol dispersion in the stratosphere, comparing what is now a standard fixed-injection scheme with time-varying injection locations that harness short-term stratospheric diffusion barriers. We show how diffusive transport barriers can quickly be identified, and we provide an automated injection location selection algorithm using short forecast and reanalysis data. Within the first 7 d days of transport, the dynamics-based approach is able to produce particle distributions with greater global coverage than fixed-site methods with fewer injections. Additionally, this enhanced dispersion slows aerosol microphysical growth and can reduce the effective radii of aerosols up to 200–300 d after injection. While the long-term dynamics of aerosol dispersion are accurately predicted with transport barriers calculated from short forecasts, the long-term influence on radiative forcing is more difficult to predict and warrants deeper investigation. Statistically significant changes in radiative forcing at timescales beyond the forecasting window showed mixed results, potentially increasing or decreasing forcing after 1 year when compared to fixed injections. We conclude that future feasibility studies of geoengineering should consider the cooling benefits possible by strategically injecting sulfate aerosols at optimized time-varying locations. Our method of utilizing time-varying attracting and repelling structures shows great promise for identifying optimal dispersion locations, and radiative forcing impacts can be improved by considering additional meteorological variables.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Lagrangian analysis of pockets of open cells over the southeastern Pacific

Abstract. Pockets of open cells (POCs) have been shown to develop within closed-cell stratocumulus (StCu), and a large body of evidence suggests that the development of POCs result from changes in small-scale processes internal to the boundary layer rather than large-scale forcings. Precipitation is widely viewed as a key process important to POC development and maintenance. In this study, GOES-16 satellite observations are used in conjunction with MERRA-2 winds to track and compare the microphysical and environmental evolution of two populations of closed-cell StCu selected by visual inspection over the southeastern Pacific Ocean: one group that transitions to POCs and another comparison group (CLOSED) that does not. The high spatiotemporal resolution of the new GOES-16 data allows for a detailed examination of the temporal evolution of POCs in this region. We find that POCs tend to develop near the coast, last tens of hours, are larger than 104 km2, and often (88 % of cases) do not re-close before they exit the StCu deck. Most POCs are observed to form at night and tend to exit the StCu during the day when the StCu is contracting in area. Relative to the CLOSED trajectories, POCs have systematically larger effective radii, lower cloud drop number concentrations, a comparable conditional in-cloud liquid water path, and a higher frequency of more intense precipitation. Meanwhile, no systematic environmental differences other than boundary layer height are observed between POC and CLOSED trajectories. Interestingly, there are no differences in reanalysis aerosol optical depth between both sets of trajectories, which may lead one to the interpretation that differences in aerosol concentrations are not influencing POC development or resulting in a large number that re-close. However, this largely depends on the reanalysis treatment of aerosol–cloud interactions, and the product used in this study has no explicit handling of these important processes. These results support the consensus view regarding the importance of precipitation on the formation and maintenance of POCs and demonstrate the utility of modern geostationary remote sensing data in evaluating the POC life cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Validating a microphysical prognostic stratospheric aerosol implementation in E3SMv2 using observations after the Mount Pinatubo eruption

Abstract. This paper describes the addition of a stratospheric prognostic aerosol (SPA) capability – developed with the goal of accurately simulating sulfate aerosol formation and evolution in the stratosphere – in the Department of Energy (DOE) Energy Exascale Earth System Model, version 2 (E3SMv2). The implementation includes changes to the four-mode Modal Aerosol Module microphysics in the stratosphere to allow for larger particle growth and more accurate stratospheric aerosol lifetime following the Pinatubo eruption. E3SMv2-SPA reasonably reproduces stratospheric aerosol lifetime, burden, aerosol optical depth, and top-of-atmosphere flux when compared to remote sensing observations. E3SMv2-SPA also has close agreement with the interactive chemistry–climate model CESM2-WACCM (Community Earth System Model version 2–Whole Atmosphere Community Climate Model) – which has a more complete chemical treatment – and the observationally constrained, prescribed volcanic aerosol treatment in E3SMv2. Global stratospheric aerosol size distributions identify the nucleation and growth of sulfate aerosol from volcanically injected SO2 from both major and minor volcanic eruptions from 1991 to 1993. The modeled aerosol effective radius is consistently lower than satellite and in situ measurements (max differences of ∼ 30 %). Comparisons with in situ size distribution samples indicate that this simulated underestimation in both E3SMv2-SPA and CESM2-WACCM is due to overly small accumulation and coarse-mode aerosols 6–18 months post-eruption, with E3SMv2-SPA simulating ∼ 50 % of the coarse-mode geometric mean diameters of observations 11 months post-eruption. Effective radii from the models and observations are used to calculate offline scattering and absorption efficiencies to explore the implications of smaller simulated aerosol size for the Pinatubo climate impacts. Scattering efficiencies at wavelengths of peak solar irradiance (∼ 0.5 µm) are 10 %–80 % higher for daily samples in models relative to observations through 1993, suggesting higher diffuse radiation at the surface and a larger cooling effect in the models due to the smaller simulated aerosol; absorption efficiencies at the peak wavelengths of outgoing terrestrial radiation (∼ 10 µm) are 15 %–40 % lower for daily samples in models relative to observations, suggesting an underestimation in stratospheric heating in the models due to the smaller simulated aerosol. These potential biases are based on aerosol size alone and do not take into account differences in the aerosol number. The overall agreement of E3SMv2-SPA with observations and its similar performance to the well-validated CESM2-WACCM makes E3SMv2-SPA a viable alternative to simulating climate impacts from stratospheric sulfate aerosols.

Brown, Hunter York (ORCID:0000000218147874)↗
DOE OSTI2021

Achievement of Reactor-Relevant Performance in Negative Triangularity Shape in the DIII-D Tokamak

Plasma discharges with a negative triangularity (δ=−0.4) shape have been created in the DIII-D tokamak with a significant normalized beta (βN=2.7) and confinement characteristic of the high confinement mode (H98y2=1.2) despite the absence of an edge pressure pedestal and no edge localized modes (ELMs). These inner-wall-limited plasmas have a similar global performance as a positive triangularity (δ=+0.4) ELMing H-mode discharge with the same plasma current, elongation and cross sectional area. For cases both of dominant electron cyclotron heating with Te/Ti>1 and dominant neutral beam injection heating with Te/Ti=1, turbulent fluctuations over radii 0.5<ρ<0.9 were reduced by 10–50% in the negative triangularity shape compared to the matching positive triangularity shape, depending on the radius and conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Rotor for an electric machine

A rotor for an electric machine comprises a rotor core that defines a rotor slot having a central portion and an end portion. The end portion has a maximum width that is greater than a maximum width of the central portion immediately adjacent the end portion. A perimeter of the rotor slot at the end portion includes a plurality of segments extending between a first extremity at the maximum width of the end portion and a second extremity at the maximum width of the end portion. The plurality of segments include segments with different radii that decrease in magnitude from the center axis to the first extremity, and from the center axis to the second extremity.

Kim, Jihyun↗
DOE OSTI2022

Compton Polarimetry for Neutral Weak Form Factor Measurements in 208Pb and 48Ca

Atomic nuclei contain a number of protons and neutrons. Most heavy nuclei contain more neutrons than protons in order to remain stable. The nuclear proton distribution can be measured via elastic scattering of charged particles, but the neutron distribution remains poorly constrained. Nuclear structure theory also predicts a "neutron skin" ?Rnp where the mean radii of neutrons in the nucleus exceeds that of protons. Two experiments were run in 2019 and 2020 to measure the neutron skin in two different nuclei. The first experiment, PREX-II, was designed to measure the neutron skin in 208Pb, while the second experiment, CREX, was designed to measure the neutron skin in 48Ca. Both experiments employed the parity-violating electron scattering (PVES) technique in which longitudinally spin-polarized electrons are scattered off an unpolarized target.

Zec, Allison↗
DOE OSTI2022

Phenomenological R -Matrix parameterization of direct, doorway, and compound nuclear reactions [Abstract]

Although formal expressions for scattering matrix accounting for direct, doorway, and compound nuclear (CN) resonant reactions have been derived several decades ago in both the transition ( T -)matrix formalism and the reactance ( K -)matrix formalism, the absence of corresponding expressions in phenomenological R -matrix formalism has limited the application of the latter to CN resonant reactions only. We remove this limitation by parameterizing direct, doorway, and CN resonant reactions in a phenomenological R -matrix scattering matrix, and provide a parameterization for a corresponding Reich-Moore approximation of eliminated capture channels. Direct reactions induce (previously neglected) mixing among the incoming or outgoing R -matrix channel wave functions, parameterized by real and orthonormal channel-rotation matrix, M , whereby the original scattering matrix U is transformed into M T UM . Any real and orthonormal matrix, M , can be equivalently expressed as e η , where η is a real and skew-symmetric 2 rotation-generating matrix that subsequently yields a more intuitive parameterization of eliminated direct capture reactions in Reich-Moore approximation. A phenomenological R -matrix parameterization of doorway reactions is inferred by equating the expression for reactance ( K -)matrix, given in terms of Brune’s alternative R -matrix parameterization, to a corresponding expression derived using Feshbach’s projection operator formalism. Assuming that all doorway states, just like CN states, are confined within spheres defined by R -matrix channel radii, a new R -matrix-like term induced by doorway states is gleaned, wherein each doorway state is parameterized by its energy, width, and the strength of its coupling to each CN state. Since a Reich-Moore approximation for retained-channel scattering matrix ought to approximate the effect of eliminated capture channels taking place via direct, doorway, or CN reactions, each of the three kinds of reactions contributing to the capture entails a corresponding Reich-Moore parameterization in a first-order approximation: direct contribution is parameterized by introducing finite diagonal elements of a retained-channel rotation-generating matrix, doorway contribution is parameterized by doorway capture widths, while CN contribution is parameterized by conventional Reich-Moore capture widths. We will present evidence of direct and doorway reactions observed in recent measurements of resolved resonance cross sections at the Gaerttner LINAC Center at Rensselaer Polytechnic Institute, and will outline a path for implementing this new R -matrix parameterization into the SAMMY nuclear data evaluation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Illuminating the Photophysics of Oxygen Atom Transfer in Rare Earth Metal-Organic Complexes

Industrial separations of rare earth metals are reliant on selectivity based on ionic radii, which are time, energy, and resource consuming.1 The unique and discontinuous manifold of energy states associated with the f-electron configurations of the rare earth ions2 offer an opportunity to overcome some of these limitations by incorporating light into the separation process. Here, we use transient absorption spectroscopy to understand the differences in mechanism of light-initiated oxygen atom transfer (OAT) in yttrium (Y) and dysprosium (Dy) rare earth complexes. These metal-organic complexes are functionalized with hexfluoroacetyl-acetonate (hfac) and 4-methylmorpholine-N-oxide (NMMO). After light absorption in the presence of triphenyl phosphine (TPP), the NMMO in the Y-NMMO complex is replaced by the TPPO OAT reaction product. Because the Dy f-electron manifold is accessible to the ligand excited states, while there are no accessible states associated with f-electrons for Y, there are significant differences in reactivity. Transient absorption spectroscopy (TAS) was used to monitor changes after 340 nm photoexcitation of Dy/Y-NMMO or the product complex Dy/Y-TPPO. TAS is a pump-probe technique where a white light probe pulse is delayed relative to a visible pump pulse, which photoexcites a sample. Differences between the ground and excited states are monitored over time. With TAS, we access time scales from 100 fs-400 us to determine the photophysics of the complexes of interest. Photoexcitation of Y-NMMO (Fig. 1A) creates a broad photoinduced absorption (PIA) that evolves into a sharp positive feature over 4.2 ps centered at 450 nm. A secondary feature centered at 550 nm grows in with a 200 ps time constant and remains through the 5 ns time window of our experiment. Control experiments for Y-TPPO reveal that the feature at 450 nm is due to internal dynamics of the hfac ligand, while the 550 nm shoulder is due to the presence of the NMMO. Comparing kinetics at 550 nm for Y-NMMO and Dy-NMMO (Fig. 1B) shows that while Y exhibits a distinct growth in the NMMO feature, the Dy decays almost completely within 5 ns. Control experiments with Dy-TPPO prove that the ligand excited states centered on the hfac ligand are deactivated via energy transfer to the Dy manifold within 200 ps. This deactivation leads to significant differences in OAT reactivity between Y and Dy.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗