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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Monthly Quality-filtered Aggregation of NOAA Climate Data Record (CDR) of AVHRR (Version 5) and VIIRS (Version 1) Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR)

This dataset contains gridded monthly Leaf Area Index (LAI) derived from the daily NOAA Climate Data Record (CDR) of AVHRR (Version 5) and VIIRS (Version 1) Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR). This data record spans from 1981 to 2024 using data from NOAA polar orbiting satellites: NOAA-7, -9, -11, -14, -16, -17, -18, -19 and S-NPP. The data are projected on a 0.05 degree x 0.05 degree global grid, as in the original CDR. The original CDR is one of the Land Surface CDR products produced by the NASA Goddard Space Flight Center (GSFC) and the University of Maryland (UMD), which is accompanied by algorithm documentation, data flow diagram and source code for the NOAA CDR Program. This dataset is in the netCDF-4 file format following ACDD and CF Conventions. This dataset has applied quality assurance information to only include "OK" data from the original CDR in the monthly aggregation.

Vermote, Eric [NASA Goddard Space Flight Center (G↗
DOE OSTI2020

Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermodynamics Modeling for Actinide Monocarbides and Mononitrides from First Principles

The high-temperature thermodynamical properties for the actinide monocarbides and mononitrides ThC, ThN, UC, UN, PuC, and PuN are calculated from first-principles electronic-structure theory. The electronic structure is modeled with density-functional theory (DFT) and is fully relativistic, including the spin-orbit interaction. Furthermore, the DFT is extended to account for orbital–orbital interactions, by means of a parameter-free orbital-polarization (OP) technique, that has proven to be essential for the 5f electrons in plutonium. Strong anharmonicity and the temperature dependence of the lattice vibrations are captured with the self-consistent ab initio lattice dynamics (SCAILD) method. The calculated free energies and heat capacities are compared to published results from quasi-harmonic (QH) theory, and experiments, where available. For the uranium and plutonium compounds, we make use of CALPHAD assessments to help evaluate the theory. Generally, our anharmonic relativistic approach compares well with both CALPHAD and experiments. For the thorium compounds, our theory is in good accord with QH modeling of the free energy at lower temperatures but for the heat capacity the comparison is less favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling

We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

An Algorithm to Retrieve Total Precipitable Water Vapor in the Atmosphere from FengYun 3D Medium Resolution Spectral Imager 2 (FY-3D MERSI-2) Data

The atmosphere has substantial effects on optical remote sensing imagery of the Earth’s surface from space. These effects come through the functioning of atmospheric particles on the radiometric transfer from the Earth’s surface through the atmosphere to the sensor in space. Precipitable water vapor (PWV), CO 2 , ozone, and aerosol in the atmosphere are very important among the particles through their functioning. This study presented an algorithm to retrieve total PWV from the Chinese second-generation polar-orbiting meteorological satellite FengYun 3D Medium Resolution Spectral Imager 2 (FY-3D MERSI-2) data, which have three near-infrared (NIR) water vapor absorbing channels, i.e., channel 16, 17, and 18. The algorithm was improved from the radiance ratio technique initially developed for Moderate-Resolution Imaging Spectroradiometer (MODIS) data. MODTRAN 5 was used to simulate the process of radiant transfer from the ground surfaces to the sensor at various atmospheric conditions for estimation of the coefficients of ratio technique, which was achieved through statistical regression analysis between the simulated radiance and transmittance values for FY-3D MERSI-2 NIR channels. The algorithm was then constructed as a linear combination of the three-water vapor absorbing channels of FY-3D MERSI-2. Measurements from two ground-based reference datasets were used to validate the algorithm: the sun photometer measurements of Aerosol Robotic Network (AERONET) and the microwave radiometer measurements of Energy’s Atmospheric Radiation Measurement Program (ARMP). The validation results showed that the algorithm performs very well when compared with the ground-based reference datasets. The estimated PWV values come with root mean square error (RMSE) of 0.28 g/cm 2 for the ARMP and 0.26 g/cm 2 for the AERONET datasets, with bias of 0.072 g/cm 2 and 0.096 g/cm 2 for the two reference datasets, respectively. The accuracy of the proposed algorithm revealed a better consistency with ground-based reference datasets. Thus, the proposed algorithm could be used as an alternative to retrieve PWV from FY-3D MERSI-2 data for various remote sensing applications such as agricultural monitoring, climate change, hydrologic cycle, and so on at various regional and global scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Ten Years of VIIRS Land Surface Temperature Product Validation

The Visible Infrared Imaging Radiometer Suite (VIIRS) Land Surface Temperature (LST) has been operationally produced for a decade since the Suomi National Polar-orbiting Partnership (SNPP) launched in October 2011. A comprehensive evaluation of its accuracy and precision will be helpful for product users in climate studies and atmospheric models. In this study, the VIIRS LST is validated with ground observations from multiple high-quality radiation networks, including six stations from the Surface Radiation budget (SURFRAD) network, two stations from the Baseline Surface Radiation Network (BSRN), and 13 stations from the Atmospheric Radiation Measurement (ARM) network, to evaluate its performance over various land-cover types. The VNP21A1 LST was validated against the same ground observations as a reference. The results yield a close agreement between the SNPP VIIRS LST and ground LSTs with a bias of -0.4 K and a RMSE of 1.96 K over six SURFRAD sites; a bias of -0.2 K and a RMSE of 1.93 K over two BSRN sites; and a bias of -0.1 K and a RMSE of 1.7 K over the 13 ARM sites. The time series of the LST errors over individual sites indicate seasonal cycles. The data anomaly over the BSRN site in Cabauw and the SURFRAD site in Desert Rock is revealed and discussed in this study. In addition, a method using Landsat-8 data is applied to quantify the heterogeneity level of each ground station and the results provide promising insights. The validation results demonstrate the maturity of the JPSS VIIRS LST products and their readiness for various application studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

True Masses of the Long-period Companions to HD 92987 and HD 221420 from Hipparcos–Gaia Astrometry

The extensive time span of modern radial velocity surveys has made the discovery of long-period substellar companions more common in recent years; however, measuring the true masses of these objects remains challenging. Astrometry from the Gaia mission is expected to provide mass measurements for many of these long-period companions, but these data are not yet available. However, combining proper-motion data from Gaia DR2 and the earlier Hipparcos mission makes it possible to measure true masses of substellar companions in favorable cases. In this work, we combine radial velocities with Hipparcos–Gaia astrometry to measure the true masses of two recently discovered long-period substellar companion candidates, HD 92987 B and HD 221420 b. In both cases, we find that the true masses are significantly higher than implied by radial velocities alone. A 2087 ± 19 m s{sup −1} astrometric signal reveals that HD 92987 B is not close to its 17 M {sub J} minimum mass but is instead a 0.2562 ± 0.0045 M {sub ⊙} star viewed at a near-polar orbital inclination, whereas the 22.9 ± 2.2 M {sub J} HD 221420 b can be plausibly interpreted as a high-mass “superplanet” or a low-mass brown dwarf. With semimajor axes of ∼10 au, both companions are interesting targets for direct imaging, and HD 221420 b in particular would be a benchmark metal-rich substellar object if it proves possible to directly detect. Our results demonstrate the power of Hipparcos–Gaia astrometry for studying long-period planet and brown dwarf candidates discovered from radial velocity surveys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Albedo susceptibility of northeastern Pacific stratocumulus: the role of covarying meteorological conditions

Abstract. Quantification of the radiative adjustment of marine low clouds to aerosol perturbations, regionally and globally, remains the largest source of uncertainty in assessing current and future climate. One of the important steps towards quantifying the role of aerosol in modifying cloud radiative properties is to quantify the susceptibility of cloud albedo and liquid water path (LWP) to perturbations in cloud droplet number concentration (Nd). We use 10 years of spaceborne observations from the polar-orbiting Aqua satellite to quantify the albedo susceptibility of marine low clouds to Nd perturbations over the northeast (NE) Pacific stratocumulus (Sc) region. Mutual information analysis reveals a dominating control of cloud state (e.g., LWP and Nd) on low-cloud albedo susceptibility, relative to the meteorological states that drive these cloud states. Through a LWP–Nd space decomposition of albedo susceptibilities, we show clear separation among susceptibility regimes (brightening or darkening), consistent with previously established mechanisms through which aerosol modulates cloud properties. These regimes include (i) thin non-precipitating clouds (LWP < 55 g m−2) that exhibit brightening (occurring 37 % of the time), corresponding to the Twomey effect; (ii) thicker non-precipitating clouds, corresponding to entrainment-driven negative LWP adjustments that manifest as a darkening regime (36 % of the time); and (iii) another brightening regime (22 % of the time) consisting of mostly precipitating clouds, corresponding to precipitation-suppression LWP positive adjustments. Overall, we find an annual-mean regional low-cloud brightening potential of 20.8±2.68 W m−2 ln(Nd)−1, despite an overall negative LWP adjustment for non-precipitating marine stratocumulus, owing to the high occurrence of the Twomey–brightening regime. Over the NE Pacific, clear seasonal covariabilities among meteorological factors related to the large-scale circulation are found to play an important role in grouping conditions favorable for each susceptibility regime. When considering the covarying meteorological conditions, our results indicate that for the northeastern Pacific stratocumulus, clouds that exhibit the strongest brightening potential occur most frequently within shallow marine boundary layers over a cool ocean surface with a stable atmosphere and a dry free troposphere above. Clouds that exhibit a darkening potential associated with negative LWP adjustments occur most frequently within deep marine boundary layers in which the atmospheric instability and the ocean surface are not strong and warm enough to produce frequent precipitation. Cloud brightening associated with warm-rain suppression is found to preferably occur either under unstable atmospheric conditions or humid free-tropospheric conditions that co-occur with a warm ocean surface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Daytime variation in the aerosol indirect effect for warm marine boundary layer clouds in the eastern North Atlantic

Abstract. Warm boundary layer clouds in the eastern North Atlantic region exhibit significant diurnal variations in cloud properties. However, the diurnal cycle of the aerosol indirect effect (AIE) for these clouds remains poorly understood. This study takes advantage of recent advancements in the spatial resolution of geostationary satellites to explore the daytime variation in the AIE by estimating the cloud susceptibilities to changes in cloud droplet number concentration (Nd). Cloud retrievals for the month of July over 4 years (2018–2021) from the Spinning Enhanced Visible and Infrared Imager (SEVIRI) on Meteosat-11 over this region are analyzed. Our results reveal a significant “U-shaped” daytime cycle in susceptibilities of the cloud liquid water path (LWP), cloud albedo, and cloud fraction. Clouds are found to be more susceptible to Nd perturbations at noon and less susceptible in the morning and evening. The magnitude and sign of cloud susceptibilities depend heavily on the cloud state defined by cloud LWP and precipitation conditions. Non-precipitating thin clouds account for 44 % of all warm boundary layer clouds in July, and they contribute the most to the observed daytime variation. Non-precipitating thick clouds are the least frequent cloud state (10 %), and they exhibit more negative LWP and albedo susceptibilities compared to thin clouds. Precipitating clouds are the dominant cloud state (46 %), but their cloud susceptibilities show minimal variation throughout the day. We find evidence that the daytime variation in LWP and albedo susceptibilities for non-precipitating clouds is influenced by a combination of the diurnal transition between non-precipitating thick and thin clouds and the “lagged” cloud responses to Nd perturbations. The daytime variation in cloud fraction susceptibility for non-precipitating thick clouds can be attributed to the daytime variation in cloud morphology (e.g., overcast or broken). The dissipation and development of clouds do not adequately explain the observed variation in cloud susceptibilities. Additionally, daytime variation in cloud susceptibility is primarily driven by variation in the intensity of cloud response rather than the frequency of occurrence of cloud states. Our results imply that polar-orbiting satellites with an overpass time at 13:30 LT underestimate daytime mean values of cloud susceptibility, as they observe susceptibility daily minima in the study region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Validation of the Cloud_CCI (Cloud Climate Change Initiative) cloud products in the Arctic

The role of clouds in the Arctic radiation budget is not well understood. Ground-based and airborne measurements provide valuable data to test and improve our understanding. However, the ground-based measurements are intrinsically sparse, and the airborne observations are snapshots in time and space. Passive remote sensing measurements from satellite sensors offer high spatial coverage and an evolving time series, having lengths potentially of decades. However, detecting clouds by passive satellite remote sensing sensors is challenging over the Arctic because of the brightness of snow and ice in the ultraviolet and visible spectral regions and because of the small brightness temperature contrast to the surface. Consequently, the quality of the resulting cloud data products needs to be assessed quantitatively. In this study, we validate the cloud data products retrieved from the Advanced Very High Resolution Radiometer (AVHRR) post meridiem (PM) data from the polar-orbiting NOAA-19 satellite and compare them with those derived from the ground-based instruments during the sunlit months. The AVHRR cloud data products by the European Space Agency (ESA) Cloud Climate Change Initiative (Cloud_CCI) project uses the observations in the visible and IR bands to determine cloud properties. The ground-based measurements from four high-latitude sites have been selected for this investigation: Hyytiälä (61.84°N, 24.29°E), North Slope of Alaska (NSA; 71.32°N, 156.61°W), Ny-Ålesund (Ny-Å; 78.92°N, 11.93°E), and Summit (72.59°N, 38.42°W). The liquid water path (LWP) ground-based data are retrieved from microwave radiometers, while the cloud top height (CTH) has been determined from the integrated lidar–radar measurements. The quality of the satellite products, cloud mask and cloud optical depth (COD), has been assessed using data from NSA, whereas LWP and CTH have been investigated over Hyytiälä, NSA, Ny-Å, and Summit.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

DSCOVR/EPIC-derived global hourly and daily downward shortwave and photosynthetically active radiation data at 0.1° × 0.1° resolution

Downward shortwave radiation (SW) and photosynthetically active radiation (PAR) play crucial roles in Earth system dynamics. Spaceborne remote sensing techniques provide a unique means for mapping accurate spatiotemporally continuous SW–PAR, globally. However, any individual polar-orbiting or geostationary satellite cannot satisfy the desired high temporal resolution (sub-daily) and global coverage simultaneously, while integrating and fusing multisource data from complementary satellites/sensors is challenging because of co-registration, intercalibration, near real-time data delivery and the effects of discrepancies in orbital geometry. The Earth Polychromatic Imaging Camera (EPIC) on board the Deep Space Climate Observatory (DSCOVR), launched in February 2015, offers an unprecedented possibility to bridge the gap between high temporal resolution and global coverage and characterize the diurnal cycles of SW–PAR globally. In this study, we adopted a suite of well-validated data-driven machine-learning models to generate the first global land products of SW–PAR, from June 2015 to June 2019, based on DSCOVR/EPIC data. The derived products have high temporal resolution (hourly) and medium spatial resolution (0.1°×0.1°), and they include estimates of the direct and diffuse components of SW–PAR. We used independently widely distributed ground station data from the Baseline Surface Radiation Network (BSRN), the Surface Radiation Budget Network (SURFRAD), NOAA's Global Monitoring Division and the U.S. Department of Energy's Atmospheric System Research (ASR) program to evaluate the performance of our products, and we further analyzed and compared the spatiotemporal characteristics of the derived products with the benchmarking Clouds and the Earth's Radiant Energy System Synoptic (CERES) data. We found both the hourly and daily products to be consistent with ground-based observations (e.g., hourly and daily total SWs have low biases of -3.96 and -0.71 W m -2 and root-mean-square errors (RMSEs) of 103.50 and 35.40 W m -2 , respectively). The developed products capture the complex spatiotemporal patterns well and accurately track substantial diurnal, monthly, and seasonal variations in SW–PAR when compared to CERES data. They provide a reliable and valuable alternative for solar photovoltaic applications worldwide and can be used to improve our understanding of the diurnal and seasonal variabilities of the terrestrial water, carbon and energy fluxes at various spatial scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Subsets of geostationary satellite data over international observing network sites for studying the diurnal dynamics of energy, carbon, and water cycles

The latest generation of geostationary satellites provide Earth observations similar to widely used polar-orbiting sensors but at intervals as frequently as every 5–10 min, making them ideal for studying the diurnal dynamics of land–atmosphere interactions. The NASA Earth Exchange (NEX) group created the GeoNEX datasets by collating data from several geostationary platforms, including GOES-16/17/18, Himawari-8/9, and GK-2A, and placing them on a common grid to facilitate use by the Earth science community. Here, we document the GeoNEX Coincident Ground Observations (GeCGO) dataset for terrestrial ecosystem studies and provide examples for its use. Currently, GeCGO provides GOES-16 Advanced Baseline Imager (ABI) data over a 10 km × 10 km area surrounding 1586 network sites across the Americas. GeCGO makes it easy to compare the time series of geostationary data with the diurnal ground observations, including carbon/water fluxes and aerosol optical depth, and is extensible to other regions. We also develop GeoNEXTools to facilitate analyses that require both GeoNEX data and other NASA satellite data. The objectives of this paper are to introduce GeCGO and GeoNEXTools and demonstrate their applications. First, we describe the details of GeCGO and GeoNEXTools. Second, we explain how GeCGO can be integrated with other satellite data. Finally, we showcase comparisons between GeCGO and observations from three ground-based networks. GeCGO is available at https://doi.org/10.25966/y5pe-xp41 (Hashimoto et al., 2025).

Hashimoto, Hirofumi [NASA Ames Research Center (AR↗
DOE OSTI2020

Reevaluation of spin-orbit dynamics of polarized e+e- beams in high energy circular accelerators and storage rings: An approach based on a Bloch equation

We give an overview of our current/future analytical and numerical work on the spin polarization in high-energy electron storage rings. Our goal is to study the possibility of polarization for the CEPC and FCC-ee. Our work is based on the so-called Bloch equation for the polarization density introduced by Derbenev and Kondratenko in 1975. We also give an outline of the standard approach, the latter being based on the Derbenev–Kondratenko formulas.

Physics↗
DOE OSTI2021

Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO 3 ) 2 (M = Cu and Mn)

We report magnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However, engineering the appropriate ensemble of coupled degrees of freedom necessary for enhanced DM exchange has remained elusive for polar magnets. Here, we study how spin and orbital components influence the capability of promoting the magnetic interaction by studying two magnetic polar materials, α-Cu(IO 3 ) 2 ( 2 D) and Mn(IO 3 ) 2 ( 6 S), and connecting their electronic and magnetic properties with their structures. The chemically controlled low-temperature synthesis of these complexes resulted in pure polycrystalline samples, providing a viable pathway to prepare bulk forms of transition-metal iodates. Rietveld refinements of the powder synchrotron X-ray diffraction data reveal that these materials exhibit different crystal structures but crystallize in the same polar and chiral P2 1 space group, giving rise to an electric polarization along the b-axis direction. The presence and absence of an evident phase transition to a possible topologically distinct state observed in α-Cu(IO 3 ) 2 and Mn(IO 3 ) 2 , respectively, imply the important role of spin–orbit coupling. Neutron diffraction experiments reveal helpful insights into the magnetic ground state of these materials. While the long-wavelength incommensurability of α-Cu(IO 3 ) 2 is in harmony with sizable asymmetric DM interaction and low dimensionality of the electronic structure, the commensurate stripe AFM ground state of Mn(IO 3 ) 2 is attributed to negligible DM exchange and isotropic orbital overlapping. The work demonstrates connections between combined spin and orbital effects, magnetic coupling dimensionality, and DM exchange, providing a worthwhile approach for tuning asymmetric interaction, which promotes evolution of topologically distinct spin phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spin-phonon resonances in nearly polar metals with spin-orbit coupling

In metals in the vicinity of a polar transition, interactions between electrons and soft phonon modes remain to be determined. Here we explore the consequences of spin-orbit assisted electron-phonon coupling on the collective modes of such nearly polar metals in the presence of magnetic field. We find that the soft polar phonon hybridizes with spin-flip electronic excitations of the Zeeman-split bands leading to an anticrossing. The associated energy splitting allows for an unambiguous determination of the strength of the spin-orbit mediated coupling to soft modes in polar metals by spectroscopic experiments. Here, the approach to the polar transition is reflected by the softening of the effective g factor of the hybridized spin-flip mode. Analyzing the static limit, we find that the polar order parameter can be oriented by magnetic field. This provides possibilities for alternative switching protocols in polar metallic materials. We demonstrate that the effects we predict can be observed with current experimental techniques and discuss promising material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics

Accurate simulations of many chemical processes require the inclusion of both nuclear quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach, which treats electrons and select nuclei quantum mechanically on the same level, combined with a polarizable continuum model (PCM) for the solvent environment, addresses this challenge in a computationally practical manner. In this work, the NEO-PCM approach is extended beyond the IEF-PCM (integral equation formalism PCM) and C-PCM (conductor PCM) approaches to the SS(V)PE (surface and simulation of volume polarization for electrostatics) and ddCOSMO (domain decomposed conductor-like screening model) approaches. IEF-PCM, SS(V)PE, C-PCM, and ddCOSMO all exhibit similar solvation energies as well as comparable nuclear polarization within the NEO framework. The calculations show that the nuclear density does not leak out of the molecular cavity because it is much more localized than the electronic density. Finally, the polarization of quantized protons is analyzed in both continuum solvent and explicit solvent environments described by the polarizable MB-pol model, illustrating the impact of specific hydrogen-bonding interactions captured only by explicit solvation. Furthermore, these calculations highlight the relationship among solvation formalism, nuclear polarization, and energetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Transverse orbital angular momentum and polarization entangled spatiotemporal structured light

Intra-system entanglement occurs between non-separable modes within the same system. For optical systems, the various degrees of freedom of light represent different modes, and the potential use of light to create higher dimensional classical entangle states offers a promising potential to drive new technological developments. In this work, we present experimental results demonstrating the orthogonality between transverse orbital angular momentum (t-OAM) of different spatiotemporal topological charges, a previously unverified property of t-OAM. Based on those results, we developed methods to create and characterize a novel family of t-OAM and polarization entangled spatiotemporal structured light. We further provide theoretical analysis to support our study of the entanglement between those modes. By demonstrating the feasibility of leveraging t-OAM as a new family of modes for classical entanglement, our work represents a new advancement towards higher dimensional classical entanglement strategies.

42 ENGINEERING↗