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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2022

Stellar proper motions in the outskirts of classical dwarf spheroidal galaxies with Gaia EDR3

ABSTRACT We use Gaia EDR3 data to identify stars associated with six classical dwarf spheroidals (dSphs) (Draco, Ursa Minor, Sextans, Sculptor, Fornax, Carina) at their outermost radii, beyond their nominal King stellar limiting radius. For all of the dSphs examined, we find radial velocity matches with stars residing beyond the King limiting radius and with ${\gt}50{{\ \rm per\ cent}}$ astrometric probability (four in Draco, two in Ursa Minor, eight in Sextans, two in Sculptor, 12 in Fornax, and five in Carina), indicating that these stars are associated with their respective dSphs at high probability. We compare the positions of our candidate ‘extra-tidal’ stars with the orbital tracks of the galaxies, and identify stars, both with and without radial velocity matches, that are consistent with lying along the orbital track of the satellites. However, given the small number of candidate stars, we cannot make any conclusive statements about the significance of these spatially correlated stars. Cross matching with publicly available catalogues of RR Lyrae, we find one RR Lyrae candidate with ${\gt}50{{\ \rm per\ cent}}$ astrometric probability outside the limiting radius in each of Sculptor and Fornax, two such candidates in Draco, nine in Ursa Minor, seven in Sextans, and zero in Carina. Follow-up spectra on all of our candidates, including possible metallicity information, will help confirm association with their respective dSphs, and could represent evidence for extended stellar haloes or tidal debris around these classical dSphs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions

A relativistic core–valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) study of chlorine L 2,3 -edge X-ray absorption near-edge structure (XANES) spectra using CH 3 Cl and CH 2 ICl as representative molecules is reported. The nearly identical intensity for the main features in the L 2 - and L 3 -edge XANES spectra is attributed to multiplet effects and the overlap between core–valence and core Rydberg transitions. The multiplet effects originating from the interaction between the core hole and the C–Cl σ* orbitals account for around half of the deviation of the L 3 and L 2 intensity ratio from the 2:1 ratio of the numbers of 2p 3/2 and 2p 1/2 electrons. The 2p 3/2 → 4s core Rydberg transitions are shown to overlap with the 2p 1/2 → σ* transitions and contribute to the other half of the intensity anomaly. Here, we demonstrate that triple excitations in CVS-EOM-CC calculations play important roles in accurate simulation of the overlap between the 2p 1/2 → σ* and 2p 3/2 → 4s transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Skyrmion-skyrmionium phase separation and laning transitions via spin-orbit torque currents

Many driven binary systems can exhibit laning transitions when the two species have different mobilities, such as colloidal particles with opposite charges in electric fields. Another example is pedestrian or active-matter systems, where particles moving in opposite directions form a phase-separated state that enhances the overall mobility. In this work, we use atomistic simulations to demonstrate that mixtures of skyrmions and skyrmioniums also exhibit pattern formation and laning transitions. Skyrmions move more slowly and at a finite skyrmion Hall angle compared to skyrmioniums, which move faster and without a skyrmion Hall effect. At low drives, the system forms a partially jammed phase where the skyrmioniums are dragged by the surrounding skyrmions, resulting in a finite angle of motion for the skyrmioniums. At higher drives, the system transitions into a laned state, but unlike colloidal systems, the lanes in the skyrmion-skyrmionium mixture are tilted relative to the driving direction due to the intrinsic skyrmion Hall angle. In the laned state, the skyrmionium angle of motion is reversed when it aligns with the tilted lane structure. At even higher drives, the skyrmioniums collapse into skyrmions. Below a critical skyrmion density, both textures can move independently with few collisions, but above this density, the laning state disappears entirely, and the system transitions to a skyrmion-only state. We map out the velocity and Hall responses of the different textures and identify three distinct phases: partially jammed, laned, and skyrmion-only moving crystal states. In conclusion, we compare our results to recent observations of tilted laning phases in pedestrian flows, where chiral symmetry breaking in the particle interactions leads to similar behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dust distribution around low-mass planets on converging orbits

Context : Super-Earths can form at large orbital radii and migrate inward due to tidal interactions with the circumstellar disk. In this scenario, convergent migration may occur and lead to the formation of resonant pairs of planets. Aim : We explore the conditions under which convergent migration and resonance capture take place, and what dynamical consequences can be expected on the dust distribution surrounding the resonant pair. Methods : We combine hydrodynamic planet–disk interaction models with dust evolution calculations to investigate the signatures produced in the dust distribution by a pair of planets in mean-motion resonances. Results : We find that convergent migration takes place when the outer planet is the more massive. However, convergent migration also depends on the local properties of the disk, and divergent migration may result as well. For similar disk parameters, the capture in low degree resonances (e.g., 2:1 or 3:2) is preferred close to the star where the resonance strength can more easily overcome the tidal torques exerted by the gaseous disk. Farther away from the star, convergent migration may result in capture in high degree resonances. The dust distribution shows potentially observable features typically when the planets are trapped in a 2:1 resonance. In other cases, with higher degree resonances (e.g., 5:4 or 6:5) dust features may not be sufficiently pronounced to be easily observable. Conclusions : The degree of resonance established by a pair of super-Earths may be indicative of the location in the disk where capture occurred. There can be significant differences in the dust distribution around a single super-Earth and a pair of super-Earths in resonance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Thermal generation, manipulation and thermoelectric detection of skyrmions

The efficient generation, manipulation and detection of magnetic skyrmions are important for the development of future spintronic devices. One approach is to use electric-current-induced spin torques. Recently, thermally induced skyrmion motion has also been observed, but wider experimental evidence and its capabilities remain limited. Here we report the thermal generation, manipulation and thermoelectric detection of nanoscale skyrmions in microstructured metallic multilayers integrated with on-chip heaters. The local application of heat can facilitate a domain morphological transition and the formation of skyrmions at the device edge, where a low energy barrier exists. Here, we observe the unidirectional diffusion of skyrmions from hot regions to cold regions, which is due to the interplay among the repulsive forces between skyrmions, thermal spin–orbit torques, entropic forces and magnonic spin torques. The thermally generated skyrmions can also be electrically detected via the Nernst voltage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Direct Monitoring of Conical Intersection Passage via Electronic Coherences in Twisted X-Ray Diffraction

Quantum coherences in electronic motions play a critical role in determining the pathways and outcomes of virtually all photophysical and photochemical molecular processes. However, the direct observation of electronic coherences in the vicinity of conical intersections remains a formidable challenge. Here we propose a novel time-resolved twisted x-ray diffraction technique that can directly monitor the electronic coherences created as the molecule passes through a conical intersection. We show that the contribution of electronic populations to this signal is canceled out when using twisted x-ray beams that carry a light orbital angular momentum, providing a direct measurement of transient electronic coherences in gas-phase molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Acceleration of Oxygen Ions In Dipolarization Events: 2. PSBL Distributions

Abstract This paper represents the second part of an investigation of the acceleration of energetic oxygen ions from encounters with a dipolarization front (DF), based on test particle tracing in the fields of an MHD simulation. In this paper, we focus on distributions in the plasma sheet boundary layer (PSBL). O + beams close to the plasma sheet boundary are found to be less pronounced and/or delayed against the H + beams. The reason is that these particles are accelerated by nonadiabatic motion in the duskward electric field such that O + ions gain the same amount of energy, but only 1/4 of the speed of protons. This causes a delay and larger equatorward displacement by the E × B drift. In contrast, the O + beams somewhat deeper inside the plasma sheet, where previously multiple proton beams were found, are accelerated at an earthward propagating DF just like H + , forming a field‐aligned beam at a similar speed as the lowest‐energy H + beam. We found that the source location depends on the adiabaticity of the orbit. For larger adiabaticity, the beam ions originate initially from the outer plasma sheet, but later from the opposite PSBL or lobe, but for low adiabaticity, sources are well inside the plasma sheet. The energy gained from a single encounter of a DF is comparable to the kinetic energy associated with the front speed. Assuming maximum speeds of 500–1,000 km/s, this yields a mass dependent acceleration of about 1–5 keV for protons and 20–80 keV for oxygen ions, independent of their charge state.

Birn, J.↗
DOE OSTI2025

XRISM high-resolution X-ray spectroscopy of Cygnus X-1: Highly ionized iron absorption structures

We present the first high-resolution X-ray spectral analysis of Cygnus X-1 using XRISM. The observation wa3s carried out from 2024 April 7 to 10, covering the orbital phase range 0.65–0.17 during its low/hard state. Taking advantage of the exceptional energy resolution of the Resolve instrument, we examined highly ionized iron absorption lines and characterized the ionization states, column densities, and line-of-sight velocities of the absorbing plasma. Spectral analysis revealed an ionization parameter of $\xi \sim 3$, column densities of a few $\times 10^{21}$ cm$^{-2}$, and a blueshifted velocity of $\sim$100 km s$^{-1}$. The observation was divided into two phases: before and after orbital phase $\phi _{\rm {orb}} = 0.9$, corresponding to non-dipping and dipping intervals. While only weak absorption features were present before $\phi _{\rm {orb}} = 0.9$, strong absorption by He-like and H-like Fe appeared during the dipping phase. We measured equivalent widths of 2.3, 0.4, and 1.2 eV for He-like Fe K$\alpha$ and H-like Ly$\alpha _1$ and Ly$\alpha _2$, respectively—demonstrating the capability of XRISM Resolve to securely detect narrow absorption features of only a few eV. These measurements trace the motion of the absorbing material and offer insight into the kinematics and spatial distribution of the wind in the vicinity of the black hole. These findings enhance our understanding of wind-fed accretion in Cygnus X-1 and highlight the importance of continued high-resolution X-ray observations to further constrain the physical properties of winds and accretion flows in high-mass X-ray binaries.

Astronomy and AstroPhysics↗
DOE OSTI2025

The Draco Dwarf Spheroidal Galaxy in the First Year of Dark Energy Spectroscopic Instrument Data

We investigate the spatial distribution, kinematics, and metallicity of stars in the Draco dwarf spheroidal galaxy using data from the Dark Energy Spectroscopic Instrument (DESI). We identify 155 high-probability members of Draco using line-of-sight velocity and metallicity information derived from DESI spectroscopy along with Gaia Data Release 3 proper motions. We find a mean line-of-sight velocity of −290.62 ± 0.80 km s −1 with dispersion = $9.57$$^{+0.66}_{–0.62}$ km s −1 and mean metallicity [Fe/H] = −2.10 ± 0.04, consistent with previous results. We also find that Draco has a steep metallicity gradient within the half-light radius, and a metallicity gradient that flattens beyond the half-light radius. We identify eight high-probability members outside the King tidal radius, four of which we identify for the first time. These extratidal stars are not preferentially aligned along the orbit of Draco. We compute an average surface brightness of 34.02 mag arsec –2 within an elliptical annulus from the King tidal radius of 48'.1–81′.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Effect of Core-Hole Shape on Attosecond Valence Electron Dynamics

Rapid X-ray ionization of a core electron is known to induce the attosecond motion of valence electrons; however, the effect of core-hole shape on the triggered dynamics remains relatively unknown. In this work, the sub-four fs response of prototypical functionalized/heterocyclic/polycyclic molecules was simulated using real-time time-dependent density functional theory (RT-TDDFT), a sudden approximation core-hole, and phenomenologically Auger–Meitner (AM) decay. These molecules included fluorobenzene, chlorobenzene, bromobenzene, phenol, thiophenol, pyridine, phosphorus, and azulene. It is observed that the valence electron dynamics are essentially independent of the core-hole created, provided that it is ionized from an inner-shell orbital and not an inner-valence orbital. This has broad implications for free-electron laser studies of X-ray pumped attosecond processes since the flexibility in edge allows for a wide range of experimental modalities, core-holes with longer AM lifetimes, and molecular targets.

aromatic compounds↗
DOE OSTI2021

Close substellar-mass companions in stellar wide binaries: discovery and characterization with APOGEE and Gaia DR2

We present a search for close, unresolved companions in a subset of spatially resolved Gaia wide binaries containing main-sequence stars within 200 pc of the Sun, utilizing the APOGEE–Gaia Wide Binary Catalog. A catalogue of 37 wide binaries was created by selecting pairs of stars with nearly identical Gaia positions, parallaxes, and proper motions, and then confirming candidates to be gravitationally bound pairs using APOGEE radial velocities. We identify close, unresolved stellar and substellar candidate companions in these multiple systems using (1) the Gaia binary main sequence and (2) observed periodic radial velocity variations in APOGEE measurements due to the influence of a close substellar-mass companion. The studied wide binary pairs reveal a total of four stellar-mass close companions in four different wide binaries, and four substellar-mass close companion candidates in two wide binaries. The latter are therefore quadruple systems, with one substellar-mass companion orbiting each wide binary component in an S-type orbit. Taken at face value, these candidate systems represent an enhancement of an order of magnitude over the expected occurrence rate of ~2 percent of stars having substellar companions >2 M Jup within ~100-d orbits; we discuss implications and possible explanations for this result. Finally, we compare chemical differences between the components of the wide binaries and the components of the candidate higher-order systems and find that any chemical influence or correlation due to the presence of close companions to wide binary stars is not discernible.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Chapter Six - Derivation, cross-validation, and comparison of analytic formulas for electrostatic deflector aberrations

Here, we derived first and second order analytic aberration formulas in the horizontal transverse plane for an electrostatic deflector specified by the reference orbit radius, the central angle spanning the deflector, and its inhomogeneity coefficients. The derivation was performed using an iterative order-by-order perturbation method in a Frenet–Serret beamline coordinate system. We produced a C program edabrt for calculation of the first and second order aberrations using the formulas that we derived. The electrostatic deflector aberration formulas from Wollnik (1965) disagree with COSY INFINITY and the aberration formulas that we derived here, and they also deviate from the first and second order symplecticity conditions. The reason for this discrepancy is that the aberration formulas from Wollnik (1965) consider only motion in the main field of the deflector and do not properly account for fringe field effects, in particular the necessarily occurring change of kinetic energy due to the change in potential. The code GIOS uses electrostatic aberration formulas from Wollnik (1965) and exhibits the same discrepancy. We performed a comparison of first and second order electrostatic deflector aberrations for (1) the analytic formulas derived in this work, (2) differential-algebraic (DA) numerical integration of the equations of motion using the code COSY INFINITY, (3) the aberration formulas from Wollnik (1965), (4) aberrations computed using the code GIOS, and (5) the aberration formulas from Wollnik (1965) adjusted to account for the occurring change in potential. An electrostatic spherical deflector and an electrostatic cylindrical deflector were used as test cases for this comparison. There is excellent agreement between methods (1), (2), and (5), and these three methods satisfy the first and second order symplecticity conditions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Mapping wave packet bifurcation at a conical intersection in CH 3 I by attosecond XUV transient absorption spectroscopy

Extreme ultraviolet (XUV) transient absorption spectroscopy has emerged as a sensitive tool for mapping the real-time structural and electronic evolution of molecules. Here, attosecond XUV transient absorption is used to track dynamics in the A-band of methyl iodide (CH 3 I). Gaseous CH 3 I molecules are excited to the A-band by a UV pump (277 nm, ~20 fs) and probed by attosecond XUV pulses targeting iodine I(4d) core-to-valence transitions. Owing to the excellent temporal resolution of the technique, passage through a conical intersection is mapped through spectral signatures of nonadiabatic wave packet bifurcation observed to occur at 15 ± 4 fs following UV photoexcitation. The observed XUV signatures and time dynamics are in agreement with previous simulations [H. Wang, M. Odelius, and D. Prendergast, J. Chem. Phys. 151, 124106 (2019)]. Furthermore, due to the short duration of the UV pump pulse, coherent vibrational motion in the CH 3 I ground state along the C-I stretch mode (538 ± 7 cm -1 ) launched by resonant impulsive stimulated Raman scattering and dynamics in multiphoton excited states of CH 3 I are also detected.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Visualizing band selective enhancement of quasiparticle lifetime in a metallic ferromagnet

Abstract Electrons navigate more easily in a background of ordered magnetic moments than around randomly oriented ones. This fundamental quantum mechanical principle is due to their Bloch wave nature and also underlies ballistic electronic motion in a perfect crystal. As a result, a paramagnetic metal that develops ferromagnetic order often experiences a sharp drop in the resistivity. Despite the universality of this phenomenon, a direct observation of the impact of ferromagnetic order on the electronic quasiparticles in a magnetic metal is still lacking. Here we demonstrate that quasiparticles experience a significant enhancement of their lifetime in the ferromagnetic state of the low-density magnetic semimetal EuCd 2 As 2 , but this occurs only in selected bands and specific energy ranges. This is a direct consequence of the magnetically induced band splitting and the multi-orbital nature of the material. Our detailed study allows to disentangle different electronic scattering mechanisms due to non-magnetic disorder and magnon exchange. Such high momentum and energy dependence quasiparticle lifetime enhancement can lead to spin selective transport and potential spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring dark forces with multimessenger studies of extreme mass ratio inspirals

Abstract The exploration of dark sector interactions via gravitational waves (GWs) from binary inspirals has been a subject of recent interest. We study dark forces using extreme mass ratio inspirals (EMRIs), pointing out two issues of interest. Firstly, the innermost stable circular orbit (ISCO) of the EMRI, which sets the characteristic length scale of the system and hence the dark force range to which it exhibits enhanced sensitivity, probes force mediator masses that complement those studied with supermassive black hole (SMBH) or neutron star binaries. The LISA mission (the proposedμAres detector) will probe mediators with massesm V ∼ 10 -16 eV (m V ∼ 10 -18 eV), corresponding to ISCOs of 10 6 M ⊙ (10 8 M ⊙ ) central SMBHs. Secondly, while the sensitivity to dark couplings is typically limited by the uncertainty in the binary component masses, independent mass measurements of the central SMBH through reverberation mapping campaigns or the motion of dynamical tracers enable one to break this degeneracy. Our results therefore highlight the necessity for coordinated studies, loosely referred to as “multimessenger”, between futureμHz- mHz GW observatories and ongoing and forthcoming SMBH mass measurement campaigns, including OzDES-RM, SDSS-RM, and SDSS-V Black Hole Mapper.

Astronomy & Astrophysics↗
DOE OSTI2026

The Velocity Field of Our Milky Way Outer Stellar Halo Based on DESI DR2

Using 64,000 halo K giants from the Dark Energy Spectroscopic Instrument second Data Release (DR2), we decompose the Milky Way (MW) stellar halo between 3 and 160 kpc into metal-rich (MR) and metal-poor (MP) components via a Gaussian mixture model. The two populations are nearly equal in number but chemically and kinematically distinct: MR stars occupy highly radial orbits with velocity anisotropy of β ≈ 0.94 and metallicity dispersion σ [Fe/H] ≈ 0.17 dex, without obvious dependence on distance, and are mainly contributed by Gaia-Sausage/Enceladus (GSE) debris. The MR component dominates the inner 30 kpc and reemerges beyond 50 kpc, implying GSE debris can extend to ∼70–80 kpc. MP stars exhibit a weaker radial bias of β ≈ 0.46, decreasing to −0.5 beyond 80 kpc, and with a larger metallicity dispersion of σ [Fe/H] ≈ 0.46 dex, showing signatures of multiple minor mergers. Both components exhibit net prograde rotation at ∼10–30 kpc with a stronger azimuthal signal in the MP population. The nonequilibrium motions of the outer halo (>50 kpc) are quantified with a dipole-plus-contraction velocity field. We find that the outer halo is simultaneously contracting (μ compr = −19 km s −1 , distance-independent) and subject to reflex motions (μ dipole increases from −19 to −44 km s −1 with radius), reflecting the perturbation from the Large Magellanic Cloud (LMC). We also confirm a linear dependence of mean polar velocity for the outer stellar halo on μ dipole , a direct consequence of the LMC and MW interaction. Our results provide a quantitative distance-resolved description of the MW’s last major accretion event and its ongoing response to the first infall of the LMC.

Li, Songting [Shanghai Jiao Tong University; Shang↗
DOE OSTI2023

Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging

Site-selective probing of iodine 4d orbitals at 13.1 nm was used to characterize the photolysis of CH 2 I 2 and CH 2 BrI initiated at 202.5 nm. Time-dependent fragment ion momenta were recorded using Coulomb explosion imaging mass spectrometry and used to determine the structural dynamics of the dissociating molecules. Correlations between these fragment momenta, as well as the onset times of electron transfer reactions between them, indicate that each molecule can undergo neutral three-body photolysis. For CH 2 I 2 , the structural evolution of the neutral molecule was simultaneously characterized along the C–I and I–C–I coordinates, demonstrating the sensitivity of these measurements to nuclear motion along multiple degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗