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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 361 records · Page 20

C/2014 UN 271 (Bernardinelli-Bernstein): The Nearly Spherical Cow of Comets

Abstract Comet C/2014 UN 271 (Bernardinelli-Bernstein), incoming from the Oort cloud, is remarkable in having the brightest (and presumably largest) nucleus of any well-measured comet and having been discovered at the heliocentric distance r h ≈ 29 au, farther than any Oort cloud comet. In this work, we describe the discovery process and observations and the properties that can be inferred from images recorded until the first reports of activity in 2021 June. The orbit has i = 95°, with a perihelion of 10.97 au to be reached in 2031 and a previous aphelion at 40,400 ± 260 au. Backward integration of the orbit under a standard Galactic tidal model and known stellar encounters suggests a perihelion of q ≈ 18 au on its previous perihelion passage 3.5 Myr ago; hence, the current data could be the first ever obtained of a comet that has not been inside Uranus’s orbit in 4 Gyr. The photometric data show an unresolved nucleus with absolute magnitude H r = 8.0, colors that are typical of comet nuclei or Damocloids, and no secular trend as it traversed the range 34–23 au. For the r -band geometric albedo p r , this implies a diameter of 150 ( p r / 0.04 ) − 0.5 km. There is strong evidence of brightness fluctuations at the ±0.2 mag level, but no rotation period can be discerned. A coma, nominally consistent with a “stationary” 1/ ρ surface brightness distribution, grew in scattering cross section at an exponential rate from A f ρ ≈ 1 to ≈150 m as the comet approached from 28 to 20 au. The activity rate is consistent with a very simple model of sublimation of a surface species in radiative equilibrium with the Sun. The inferred enthalpy of sublimation matches those of CO 2 and NH 3 . More volatile species, such as N 2 , CH 4 , and CO, must be far less abundant on the sublimating surfaces.

79 ASTRONOMY AND ASTROPHYSICS↗

Photometry as a Proxy for Stellar Activity in Radial Velocity Analyses

Stellar activity remains a limiting factor in measuring precise planet parameters from radial velocity spectroscopy, not least in the search for Earth-mass planets orbiting in the habitable zones of Sun-like stars. One approach to mitigate stellar activity is to use combined analyses of both radial velocity and time-series photometry. We present an analysis of simultaneous disk-integrated photometry and radial velocity data of the Sun in order to determine the useful limits of a combined analysis. We find that simple periodogram or autocorrelation analysis of solar photometry give the correct rotation period <50% of the time. We therefore use a Gaussian process to investigate the time variability of solar photometry and to directly compare simultaneous photometry with radial velocity data. We find that the hyperparameter posteriors are relatively stable over 70 yr of solar photometry and the amplitude tracks the solar cycle. We observe good agreement between the hyperparameter posteriors for the simultaneous photometry and radial velocity data. Our primary conclusion is a recommendation to include an additional prior in Gaussian process fits to constrain the evolutionary timescale to be greater than the recurrence timescale (i.e., the rotation period) to recover more physically plausible and useful results. Our results indicate that such simultaneous monitoring may be a useful tool in enhancing the precision of radial velocity surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Combined Optical and Radio-Frequency Perspectives on a Hybrid Cloud-To-Ground Lightning Flash Observed by the FORTE Satellite

In this work, we use the coincident optical and radio-frequency (RF) measurements taken by the Fast On-orbit Recording of Transient Events (FORTE) satellite to shed light on common optical signatures recorded by NASA and NOAA lightning imagers during Cloud-to-Ground (CG) lightning. We build flash cluster data for FORTE using the same techniques as the NASA/NOAA instruments to document the optical/RF evolution of an oceanic hybrid -CG flash. The flash began with strong Very High Frequency (VHF)-band emission from a Narrow Bipolar Event (NBE) that initiated a period of normal bilevel intracloud (IC) activity in two vertical layers (8 and 12 km) that lasted for 490 ms. VHF waveforms show step leader activity ahead of the return stroke. All impulsive VHF sources after the stroke come from the lower (8 km) layer. K-changes are noted following the return stroke, but no subsequent strokes are detected. The optical flash began 136 ms after the NBE RF pulse. Twenty-two of the 33 optical groups were dim and occurred during the in-cloud phase of the flash. This activity included both isolated pulses and sustained periods of illumination over tens of milliseconds. Initial cloud pulses accounted for 23% of the total optical radiance from the flash. Illumination during the return stroke contributed 58% of the total radiance, and the K-changes and cloud pulses after the stroke supplied the remaining 19%. These results highlight the benefit of having RF alongside optical lightning measurements for clarifying signatures in the optical data and providing information on their physical origins.

54 ENVIRONMENTAL SCIENCES↗

TOI–757 b: an eccentric transiting mini–Neptune on a 17.5–d orbit

ABSTRACT We report the spectroscopic confirmation and fundamental properties of TOI$-$757 b, a mini$-$Neptune on a 17.5$-$d orbit transiting a bright star ($V\, =\, 9.7$ mag) discovered by the TESS mission. We acquired high$-$precision radial velocity measurements with the HARPS, ESPRESSO, and PFS spectrographs to confirm the planet detection and determine its mass. We also acquired space$-$borne transit photometry with the CHEOPS space telescope to place stronger constraints on the planet radius, supported with ground$-$based LCOGT photometry. WASP and KELT photometry were used to help constrain the stellar rotation period. We also determined the fundamental parameters of the host star. We find that TOI$-$757 b has a radius of $R_{\mathrm{p}} = 2.5 \pm 0.1 R_{\oplus }$ and a mass of $M_{\mathrm{p}} = 10.5^{+2.2}_{-2.1} M_{\oplus }$, implying a bulk density of $\rho _{\text{p}} = 3.6 \pm 0.8$ g cm$^{-3}$. Our internal composition modelling was unable to constrain the composition of TOI$-$757 b, highlighting the importance of atmospheric observations for the system. We also find the planet to be highly eccentric with e = 0.39$^{+0.08}_{-0.07}$, making it one of the very few highly eccentric planets among precisely characterized mini$-$Neptunes. Based on comparisons to other similar eccentric systems, we find a likely scenario for TOI$-$757 b’s formation to be high eccentricity migration due to a distant outer companion. We additionally propose the possibility of a more intrinsic explanation for the high eccentricity due to star$-$star interactions during the earlier epoch of the Galactic disc formation, given the low metallicity and older age of TOI$-$757.

Alqasim, A. (ORCID:0000000151025505)↗

The High-energy Radiation Environment around a 10 Gyr M Dwarf: Habitable at Last?

Recent work has demonstrated that high levels of X-ray and UV activity on young M dwarfs may drive rapid atmospheric escape on temperate, terrestrial planets orbiting within the habitable zone. However, secondary atmospheres on planets orbiting older, less active M dwarfs may be stable and present more promising candidates for biomarker searches. In order to evaluate the potential habitability of Earth-like planets around old, inactive M dwarfs, we present new Hubble Space Telescope and Chandra X-ray Observatory observations of Barnard’s Star (GJ 699), a 10 Gyr old M3.5 dwarf, acquired as part of the Mega-MUSCLES program. Despite the old age and long rotation period of Barnard’s Star, we observe two FUV (δ 130 ≈ 5000 s; E 130 ≈ 10 29.5 erg each) and one X-ray (E X ≈ 10 29.2 erg) flares, and we estimate a high-energy flare duty cycle (defined here as the fraction of the time the star is in a flare state) of ~25%. A publicly available 5 Å to 10 μm spectral energy distribution of GJ 699 is created and used to evaluate the atmospheric stability of a hypothetical, unmagnetized terrestrial planet in the habitable zone (r HZ ~ 0.1 au). Both thermal and nonthermal escape modeling indicate (1) the quiescent stellar XUV flux does not lead to strong atmospheric escape: atmospheric heating rates are comparable to periods of high solar activity on modern Earth, and (2) the flare environment could drive the atmosphere into a hydrodynamic loss regime at the observed flare duty cycle: sustained exposure to the flare environment of GJ 699 results in the loss of ≈87 Earth atmospheres Gyr -1 through thermal processes and ≈3 Earth atmospheres Gyr -1 through ion loss processes. These results suggest that if rocky planet atmospheres can survive the initial ~5 Gyr of high stellar activity, or if a second-generation atmosphere can be formed or acquired, the flare duty cycle may be the controlling stellar parameter for the stability of Earth-like atmospheres around old M stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural and Spectroscopic Comparison of Soft‐Se vs. Hard‐O Donor Bonding in Trivalent Americium/Neodymium Molecules

Covalency is often considered to be an influential factor in driving An 3+ vs. Ln 3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which An 3+ /Ln 3+ covalency differences prevail and manifest as the f-block is traversed, and the effects of periodic breaks beyond Pu. Herein, two Am complexes, [Am{N(E=PPh 2 ) 2 } 3 ] (1-Am, E=Se; 2-Am, E=O) are compared to isoradial [Nd{N(E=PPh 2 ) 2 } 3 ] (1-Nd, 2-Nd) complexes. Covalent contributions are assessed and compared to U/La and Pu/Ce analogues. In conclusion, through ab initio calculations grounded in UV-vis-NIR spectroscopy and single-crystal X-ray structures, we observe differences in f orbital involvement between Am–Se and Nd–Se bonds, which are not present in O-donor congeners.

Goodwin, Conrad A. P.↗

Structural and Spectroscopic Comparison of Soft-Se vs. Hard-O Donor Bonding in Trivalent Americium/Neodymium Molecules

Covalency is often considered to be an influential factor in driving An 3+ vs. Ln 3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which An 3+ /Ln 3+ covalency differences prevail and manifest as the f-block is traversed, and the effects of periodic breaks beyond Pu. In this work, two Am complexes, [Am{N(E=PPh 2 ) 2 } 3 ] ( 1-Am , E=Se; 2-Am , E=O) are compared to isoradial [Nd{N(E=PPh 2 ) 2 } 3 ] ( 1-Nd , 2-Nd ) complexes. Covalent contributions are assessed and compared to U/La and Pu/Ce analogues. Through ab initio calculations grounded in UV-vis-NIR spectroscopy and single-crystal X-ray structures, we observe differences in f orbital involvement between Am–Se and Nd–Se bonds, which are not present in O-donor congeners.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generating Bright Emissive States by Modulating the Bandgap of Monolayer Tungsten Diselenide

Transition metal dichalcogenides (TMDs) are essential due to their fascinating electronic and optical properties, strong exciton binding energy, and layer-dependent bandgap. They can be tuned to function as a single-photon emitter, but the quantum yield of photoluminescence of single-layer WSe 2 is low. There is some evidence that a bright emissive state can be produced by introducing local defects through functionalization. In this paper we use spin-polarized periodic density functional theory (DFT) to study the effect of functionalization for the specific case of cyclic carbenes. We find that the simplest of these molecules, cyclopentadiene carbene (Cyc), binds to the surface by a covalent bond leading to a substantial change in the bandgap (1.24 eV compared to 1.64 eV for the pristine surface). Moreover, there are semiflat bands below the Fermi level that originate from σ bonding and the interaction between the lone-pair p orbitals on the carbon of Cyc that bonds with Se on the TMD. Cyc is found to form a Type IIa heterojunction before and after contact with the surface, where the “a” refers to ordering of the energy levels where the TMD levels have the larger splitting and “b” to the reverse. The effect of various electron-withdrawing and electron-donating groups on Cyc is investigated, and it is found that the direct bandgap and heterointerfaces can be chemically tuned with covalently bound functional groups. With an electron-withdrawing group (EWG) such as –CHO, –COCl, and –CN attached to Cyc, a Type III//Type IIa interface is formed, whereas all other EWGs used in this study form a Type IIa junction, before and after contact to the surface. The electron-donating groups (EDG) form Type Ib//Type Ia junctions, and in particular, we find that the system WSe 2 + Cyc-Me band structure consists of semiflat bands at valence band maxima localized on Cyc-Me and the conduction band minimum is coupled between the surface and functional group with a direct bandgap of 0.88 eV. Hence, we predict that the Cyc-Me-functionalized monolayer WSe 2 will produce a red-shifted bright emissive state. Furthermore, we also find that carbenes with the Cyc all-carbon ring have (1) a triplet ground state and (2) form covalent bonds to WSe 2 , while heterocyclic carbenes (1) have a singlet ground state and (2) do not form covalent bonds to WSe 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stability of Neptune’s Distant Resonances in the Presence of Planet Nine

Trans-Neptunian Objects (TNOs) in the scattered disk with 50 ≲ a ≲ 100 au are thought to cluster near Neptune’s n:1 resonances (e.g., 3:1, 4:1, and so on). While these objects spend lengthy periods of time at large heliocentric distances, if their perihelia remain less than around 40 au, their dynamical evolution is still largely coupled to Neptune’s. Conversely, around a dozen extreme TNOs with a ≳ 250 au and detached perihelia seem to exist in a regime where they are too distant to be affected by the giant planets and too close for their dynamics to be governed by external forces. Recent work suggests that the apparent alignment of these orbits in physical space is a signature of gravitational shepherding by a distant massive planet. In this paper, we investigate the evolution of TNOs in each of Neptune’s n:1 resonances between the 3:1 and 14:1. We conclude that both resonant and nonresonant objects beyond the 12:1 near ∼157 au are removed rather efficiently via perturbations from the hypothetical Planet Nine. Additionally, we uncover a population of simulated TNOs with a ≲ 100 au, 40 ≲ q ≲ 45 au, and low inclinations that experience episodes of resonant interactions with both Neptune and Planet Nine. Finally, we simulate the evolution of observed objects with a > 100 au and identify several TNOs that are potentially locked in n:1 resonances with Neptune, including the most distant known resonant candidates, 2014 JW{sub 80} and 2014 OS{sub 394},which appear to be in the 10:1 and 11:1 resonances, respectively. Our results suggest that the detection of similar remote objects might provide a useful constraint on hypotheses invoking the existence of additional distant planets.

79 ASTRONOMY AND ASTROPHYSICS↗

The Milky Way Revealed by Variable Stars. I. Sample Selection of RR Lyrae Stars and Evidence for Merger History

In order to study the Milky Way, RR Lyrae (RRL) variable stars identified by Gaia, ASAS-SN, and ZTF sky survey projects have been analyzed as tracers in this work. Photometric and spectroscopic information of 3417 RRLs including proper motions, radial velocity, and metallcity are obtained from observational data of Gaia, LAMOST, GALAH, APOGEE, and RAVE. Precise distances of RRLs with typical uncertainties less than 3% are derived by using a recent comprehensive period–luminosity–metallicity relation. Our results from kinematical and chemical analysis provide important clues for the assembly history of the Milky Way, especially for the Gaia–Sausage ancient merger. The kinematical and chemical trends found in this work are consistent with those of recent simulations that indicated that the Gaia–Sausage merger had a dual origin in the Galactic thick disk and halo. As recent similar works have found, the halo RRL sample in this work contains a subset of radially biased orbits besides a more isotropic component. This higher orbital anisotropy component amounts to β ≃ 0.8, and it contributes between 42% and 83% of the halo RRLs at 4 < R( kpc) < 20.

79 ASTRONOMY AND ASTROPHYSICS↗

Sketched Nanoscale KTaO 3 -Based Superconducting Quantum Interference Device

The discovery of two-dimensional superconductivity in LaAlO 3 /KTaO 3 (111) and (110) interfaces has raised significant interest in this system. In this paper, we report the first successful fabrication of a direct current superconducting quantum interference device (dc-SQUID) in the KTO system. The key device elements, superconducting weak links, are created by conductive atomic force microscope lithography, which can reversibly control the conductivity at the LAO/KTO (110) interface with nanoscale resolution. The periodic modulation of the SQUID critical current 𝐼 c ⁡(𝐵) with magnetic field corresponds well with our theoretical modeling, which reveals a large kinetic inductance of the superconducting two-dimensional electron gas in KTO. The kinetic inductance of the SQUID is tunable by electrical gating from the back, due to the large dielectric constant of KTO. The demonstration of weak links and SQUIDs in KTO broadens the scope for exploring the underlying physics of KTO superconductivity, including the role of spin-orbit coupling, pairing symmetry, and inhomogeneity. It also promotes KTO as a versatile platform for a growing family of quantum devices, which could be applicable in the realm of quantum computing and information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Comparing the structures and photophysical properties of two charge transfer co-crystals

Organic co-crystals have emerged as a promising class of semiconductors for next-generation optoelectronic devices due to their unique photophysical properties. This paper presents a joint experimental-theoretical study comparing the crystal structure, spectroscopy, and electronic structure of two charge transfer co-crystals. Reported herein is a novel co-crystal Npe:TCNQ, formed from 4-(1-naphthylvinyl)pyridine (Npe) and 7,7,8,8-tetracyanoquinodimethane (TCNQ) via molecular self-assembly. This work also presents a revised study of the co-crystal composed of Npe and 1,2,4,5-tetracyanobenzene (TCNB) molecules, Npe:TCNB, herein reported with a higher-symmetry (monoclinic) crystal structure than previously published. Npe:TCNB and Npe:TCNQ dimer clusters are used as theoretical model systems for the co-crystals; the geometries of the dimers are compared to geometries of the extended solids, which are computed with periodic boundary conditions density functional theory. UV-Vis absorption spectra of the dimers are computed with time-dependent density functional theory and compared to experimental UV-Vis diffuse reflectance spectra. Both Npe:TCNB and Npe:TCNQ are found to exhibit neutral character in the S 0 state and ionic character in the S 1 state. In conclusion, the high degree of charge transfer in the S 1 state of both Npe:TCNB and Npe:TCNQ is rationalized by analyzing the changes in orbital localization associated with the S 1 transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Feasibility of Directly Imaging Nearby Cold Jovian Planets with MIRI/JWST

The upcoming launch of the James Webb Space Telescope (JWST) will dramatically increase our understanding of exoplanets, particularly through direct imaging. Microlensing and radial velocity surveys indicate that some M dwarfs host long-period giant planets. Some of these planets will likely be just a few parsecs away and a few astronomical units from their host stars, a parameter space that cannot be probed by existing high-contrast imagers. We studied whether the coronagraphs on the Mid-infrared Instrument on JWST can detect Jovian-type planets around nearby M dwarfs. For a sample of 27 very nearby M dwarfs, we simulated a sample of Saturn–Jupiter-mass planets with three atmospheric configurations and three orbital separations, observed in three different filters. We found that the f1550c 15.5 μm filter is best suited for detecting Jupiter-like planets. Jupiter-like planets with patchy cloud cover, 2 au from their star, are detectable at 15.5 μm around 14 stars in our sample, while Jupiters with clearer atmospheres are detectable around all stars in the sample. Saturns were most detectable at 10.65 and 11.4 μm (f1065c and f1140c filters), but only with cloud-free atmospheres and within 3 pc (six stars). Surveying all 27 stars would take <170 hr of JWST integration time, or just a few hours for a shorter survey of the most favorable targets. There is one potentially detectable known planet in our sample: GJ 832 b. Observations aimed at detecting this planet should occur in 2024–2026, when the planet is maximally separated from the star.

79 ASTRONOMY AND ASTROPHYSICS↗

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator

The demand for disorder-tolerant quantum logic and spin electronics can be met by generating and controlling dissipationless spin currents protected by topology. Dirac fermions with helical spin-locking surface transport offer a way of achieving such a goal. Yet, surface-bulk coupling can lead to strong Dirac electron scattering with bulk carriers and phonons as well as impurities, assisted by such dissipative channel, which results in “topological breakdown”. Here, we demonstrate that coherent lattice vibrations periodically driven by a single-cycle terahertz (THz) pulse can significantly suppress such dissipative channel in topological insulators. This is achieved by reducing the phase space in the bulk available for Dirac fermion scattering into during coherent lattice oscillations in Bi 2 Se 3 . This light-induced suppression manifests as a remarkable transition exclusively in surface transport, absent for bulk, above the THz electric fields for driving coherent phonons, which prolongs the surface transport lifetime. These results, together with simulations, identify the critical role of spin–orbit coupling for the “phase space contraction” mechanism that suppresses the surface-bulk coupling. Imposing vibrational quantum coherence into topological states of matter may become a universal light control principle for reinforcing the symmetry-protected helical transport.

36 MATERIALS SCIENCE↗

Chemical interactions that govern the structures of metals

Most metals adopt simple structures such as body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) structures in specific groupings across the periodic table, and many undergo transitions to surprisingly complex structures on compression, not expected from conventional free-electron-based theories of metals. First-principles calculations have been able to reproduce many observed structures and transitions, but a unified, predictive theory that underlies this behavior is not yet in hand. Discovered by analyzing the electronic properties of metals in various lattices over a broad range of sizes and geometries, a remarkably simple theory shows that the stability of metal structures is governed by electrons occupying local interstitial orbitals and their strong chemical interactions. The theory provides a basis for understanding and predicting structures in solid compounds and alloys over a broad range of conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Chemical Treatment of Strongly Correlated Magnetic Systems Based on Heavy Elements. Final Report

The objective of this project over the years has been to develop novel quantum chemical methods and employ them to study the chemistry of systems containing actinides, and transactinides. We have focused on their electronic and spectroscopic properties, their reactivity and utilization as single molecule magnets. We have developed wave-function based methods that are optimal to treat strongly correlated systems, namely systems with many electronic configurations that are all important and should be treated on an equal foot. Moreover, relativistic effects have to be included in the model, with special focus on spin-orbit coupling. We have derived our theories and developed our codes and made them available to the community as parts of open source packages. We have modelled systems in collaboration with experimentalists in the program, so that we could address some of the questions that are relevant to this community. We have also worked in collaboration with people at Lawrence Livermore National Laboratories on a project on super-heavy atoms. We hope that our theoretical predictions will inspire novel experiments. We have trained about 10 students/postdocs during this period, which are now faculty, researchers at national laboratories and in companies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗