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DOE OSTI2025

Search for the jet-induced diffusion wake in the quark-gluon plasma via measurements of jet-track correlations in photon-jet events in Pb+Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ATLAS detector

This paper presents a measurement of jet-track correlations in photon-jet events, using 1.72 nb −1 of Pb+Pb data at $\sqrt{s_{NN}}$ = 5.02TeV recorded with the ATLAS detector at the LHC. Events with energetic photon-jet pairs are selected, where the photon and jet are approximately back-to-back in azimuth. The angular correlation between jets and charged-particle tracks with transverse momentum (𝑝 T ) in the range 0.5–2.0 GeV in the hemisphere opposite to the jet, |Δ⁢𝜙(jet,track)|>𝜋/2, is measured as a function of their relative pseudorapidity difference, |Δ⁢𝜂(jet,track)|. In central Pb+Pb collisions, these correlations are predicted to be sensitive to the diffusion wake in the quark-gluon plasma resulting from the lost energy of high-𝑝T partons traversing the plasma, with a characteristic modification as a function of |Δ⁢𝜂(jet,track)|. The correlations are examined with different selections on the jet-to-photon 𝑝 T ratio to select events with different degrees of energy loss. No diffusion wake signal is observed within the current sensitivity and upper limits at 95% confidence level on the diffusion wake amplitude are reported.

heavy flavor physics↗

NASA NTRS1992

Theoretical study of the bond dissociation energies of methanol

A theoretical study of the bond dissociation energies for H2O and CH3OH is presented. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.

Bauschlicher, Charles W., Jr.↗

DOE OSTI2025

La 2 ⁢O 3 ⁢Mn 2 ⁢Se 2 : A correlated insulating layered d-wave altermagnet

Altermagnets represent a new class of magnetic phases without net magnetization, invariant under a combination of rotation and time reversal. Unlike conventional collinear antiferromagnets (AFM), altermagnets could lead to new correlated states and important material properties deriving from their nonrelativistic spin-split band structure. Indeed, they serve as the magnetic analogue of unconventional superconductors and can yield spin-polarized electrical currents in the absence of external magnetic fields, making them promising candidates for next-generation spintronics. Here, we report altermagnetism in the correlated insulator, magnetically ordered tetragonal oxychalcogenide, L⁢a 2 ⁢O 3⁢ M⁢n 2 ⁢S⁢e 2 . Symmetry analysis reveals a 𝑑 𝑥 2 −𝑦 2 -wave-like spin-momentum locking arising from the M⁢n 2 ⁢O Lieb lattice, supported by density functional theory (DFT) calculations. Magnetic measurements confirm the AFM transition below ∼166K while neutron pair distribution function analysis reveals a 2D short-range magnetic order that persists above the Néel temperature. Single crystals are grown and characterized using x-ray diffraction, optical and electron microscopy, and micro-Raman spectroscopy to confirm the crystal structure, stoichiometry, and uniformity. Furthermore, our findings establish L⁢a 2⁢ O 3 ⁢M⁢n 2⁢ S⁢e 2 as a model altermagnetic system realized on a Lieb lattice.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, Lars G. M.↗

DOE OSTI2025

Transcription of hepatitis B surface antigen shifts from cccDNA to integrated HBV DNA during treatment

The cornerstone of functional cure for chronic hepatitis B (CHB) is hepatitis B surface antigen (HBsAg) loss from blood. HBsAg is encoded by covalently closed circular DNA (cccDNA) and HBV DNA integrated into the host genome (iDNA). Nucleos(t)ide analogs (NUCs), the mainstay of CHB treatment, rarely lead to HBsAg loss, which we hypothesized was due to continued iDNA transcription despite decreased cccDNA transcription. To test this, we applied a multiplex droplet digital PCR that identifies the dominant source of HBsAg mRNAs to 3,436 single cells from paired liver biopsies obtained from 10 people with CHB and HIV receiving NUCs. With increased NUC duration, cells producing HBsAg mRNAs shifted their transcription from chiefly cccDNA to chiefly iDNA. This shift was due to both a reduction in the number of cccDNA-containing cells and diminished cccDNA-derived transcription per cell; furthermore, it correlated with reduced detection of proteins deriving from cccDNA but not iDNA. Despite this shift in the primary source of HBsAg, rare cells remained with detectable cccDNA-derived transcription, suggesting a source for maintaining the replication cycle. Functional cure must address both iDNA and residual cccDNA transcription. Further research is required to understand the significance of HBsAg when chiefly derived from iDNA.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Spectroscopic Insight on Neodymium Solvation in Lithium Borohydride-Supported Electrolyte

Borohydride-based electrolytes have recently emerged as promising media for the electrodeposition of electropositive metals, including rare earth (RE) elements. While the presence of supporting alkali metal cations and RE counteranions provides essential electrochemical conductivity for achieving fast metal electrodeposition, interactions between the host ligand and solvated neodymium (Nd) complexes remain unclear. This study provides insights into the coordination structure of a concentrated and directly solvated Nd salt in a lithium borohydride-supported electrolyte. Our spectroscopic results indicate that the RE coordination environment is significantly influenced by the solvation mechanism, which can vary between metathesis and complexation pathways, primarily dictated by stoichiometric factors. Under dilute conditions, nearly complete metathesis of anions leads to a high coordination number for the host ligand (borohydride), consistent with the previously reported solvated Nd speciation in chlorine-free electrolytes. In contrast, concentrated dissolution of the Nd salt in the supported electrolyte is dominated by a complexation pathway featuring a Li-ion-paired complex with a low coordination number of the host ligand. Density functional theory (DFT) calculations indicated that the observed blue shift in the borohydride vibration was the result of an increase in electron density drawn into the terminal B–H interbond region from the hydride as the coordination changed from Li to Nd. In conjunction with DFT results, vibrational analyses allowed correlation of the experimental shifts associated with changes in Nd ligation and coordination spheres, further consolidating the prevalence of highly chloride-coordinated species under concentrated conditions. In conclusion, the outcomes of this work illuminate the distinctive and heterogeneous coordination structures that the electroactive RE species can adopt at high concentrations in lithium borohydride-supported electrolytes, as a key step to comprehend the reported metal electrodeposition performance in these media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Laser transit anemometer measurements on a slender cone in the Langley unitary plan wind tunnel

A laser transit anemometer (LTA) system was used to probe the boundary layer on a slender (5 degree half angle) cone model in the Langley unitary plan wind tunnel. The anemometer system utilized a pair of laser beams with a diameter of 40 micrometers spaced 1230 micrometers apart to measure the transit times of ensembles of seeding particles using a cross-correlation technique. From these measurements, boundary layer profiles around the model were constructed and compared with CFD calculations. The measured boundary layer profiles representing the boundary layer velocity normalized to the edge velocity as a function of height above the model surface were collected with the model at zero angle of attack for four different flow conditions, and were collected in a vertical plane that bisected the model's longitudinal center line at a location 635 mm from the tip of the forebody cone. The results indicate an excellent ability of the LTA system to make velocity measurements deep into the boundary layer. However, because of disturbances in the flow field caused by onboard seeding, premature transition occurred implying that upstream seeding is mandatory if model flow field integrity is to be maintained. A description and results of the flow field surveys are presented.

Humphreys, William M., Jr.↗

DOE OSTI2025

A Comprehensive Characterization of Galaxy-cool CGM Connections at z < 0.4 with DESI Year 1 Data

We investigate the relationships between the cool circumgalactic medium (CGM), traced by Ca II absorption lines, and galaxy properties at z < 0.4 using ∼900,000 galaxy–quasar pairs within 200 kpc from the Year 1 data of the Dark Energy Spectroscopic Instrument (DESI). This large data set enables us to obtain composite spectra with sensitivity reaching to the mÅ level and to explore the Ca II absorption as a function of stellar mass, star formation rate (SFR), redshift, and galaxy types, including active galactic nuclei (AGNs). Our results show a positive correlation between the absorption strength and stellar mass of star-forming galaxies with $\langle$$W$$^{Ca II}_{0}$$\rangle$ α $M$$^{0.5}_{*}$ over 3 orders of magnitude in stellar mass from ∼10 8 to 10 11 M ⊙ , while such a mass dependence is weaker for quiescent galaxies. At a fixed mass, Ca II absorption is stronger around star-forming galaxies than quiescent ones especially within impact parameters <30 kpc. Among star-forming galaxies, the Ca II absorption further correlates with SFR, following ∝SFR 0.3 . However, in contrast to the results at higher redshifts, stronger absorption is not preferentially observed along the minor axis of star-forming galaxies, indicating a possible redshift evolution of CGM dynamics resulting from galactic feedback. Moreover, no significant difference between the properties of the cool gas around AGNs and galaxies is detected. Finally, we measure the absorption profiles with respect to the virial radius of dark matter halos and show that the total Ca II mass in the CGM is comparable to the Ca mass in the ISM of galaxies.

Circumgalactic medium↗

NASA NTRS1989

Theoretical study of the dipole moment function of OH(X2Pi)

A theoretical study of the sensitivity of the dipole moment function (DMF) of the X2Pi ground state of OH to basis-set saturation and to refinements in the correlation treatment is presented. Emphasis is placed on determining the slope of the DMF at r(e) and the r value at which the maximum occurs. Consideration is given to the effect of oxygen polarization functions up through h type, expansion of the active orbital space to include the O 3d-delta orbital, the effect of higher excitations using the averaged coupled-pair functional method, and the effect of evaluating the dipole moment as an energy derivative rather than as an expectation value. The theoretical DMFs obtained here, which should be the most accurate to date, differ markedly from an empirical DMF of Turnbull and Lowe that is based on experimentally derived intensity ratios. The theoretical DMFs agree better with a recently published DMF of Nelson et al., but suggest that this empirical DMF is also inaccurate for r greater than 2.3 a0.

Langhoff, Stephen R.↗

NASA NTRS1996

Estimation of Cirrus and Stratus Cloud Heights Using Landsat Imagery

A new method based upon high-spatial-resolution imagery is presented that matches cloud and shadow regions to estimate cirrus and stratus cloud heights. The distance between the cloud and the matching shadow pattern is accomplished using the 2D cross-correlation function from which the cloud height is derived. The distance between the matching cloud-shadow patterns is verified manually. The derived heights also are validated through comparison with a temperature-based retrieval of cloud height. It is also demonstrated that an estimate of cloud thickness can be retrieved if both the sunside and anti-sunside of the cloud-shadow pair are apparent. The technique requires some intepretation to determine the cloud height level retrieved (i.e., the top, base, or mid-level). It is concluded that the method is accurate to within several pixels, equivalent to cloud height variations of about +/- 250 m. The results show that precise placement of the templates is unnecessary, so that the development of a semi-automated procedure is possible. Cloud templates of about 64 pixels on a side or larger produce consistent results. The procedure was repeated for imagery degraded to simulate lower spatial resolutions. The results suggest that spatial resolution of 150-200 m or better is necessary in order to obtain stable cloud height retrievals.

Inomata, Yasushi↗

NASA NTRS2002

XTE J1946+274 = GRO J1944+26: An Enigmatic Be/X-ray Binary

XTE J1946+274 = GRO J1944+26 is a 15.8-s Be/X-ray pulsar discovered simultaneously in 1998 September with the, Burst and Transient Source Experiment (BATSE) on the Compton Gamma Ray Observatory (CGRO) and the All-Sky Monitor (ASM) on the Rossi X-ray Timing Explorer (RXTE). Pulse timing analysis yielded an orbital period of 169.2 days, a moderate eccentricity of 0.33, and implied a mass function of 9.7 solar mass. We observed evidence for an accretion disk, a correlation between measured spin-up rate and flux, which was fitted to obtain a distance estimate of 9.2 +/- 1.0 kpc. XTE J1946+274 remained active from 1998 September - 2001 July, undergoing 13 outbursts that were not locked in orbital phase. Comparing RXTE PCA observations from the initial bright outburst in 1998 and the last pair of outburst in 2001, we found energy and intensity dependent pulse profile variations in both outbursts and hardening spectra with increasing intensity during the fainter 2001 outbursts. In 2001 July, optical H(alpha) observations indicate a density perturbation appeared in the Be disk as the X-ray outbursts ceased. We propose that the equatorial plane of the Be star is inclined with respect to the orbital plane in this system and that this inclination may produce the unusual outburst behavior of the system.

Wilson, Colleen A.↗

DOE OSTI2026

Ecological and genomic variation in ectomycorrhizal fungal exploration types

Ectomycorrhizal fungi (EMF) produce mycelia with variable extension and complexity, which can be classified according to soil ‘exploration types’ (ETs). ETs have received attention as one of the few mycorrhizal trait frameworks, but without an empirical classification of ET functional diversity and environmental preferences, understanding and interpreting EMF biogeographic patterns has been difficult. We conducted a synthesis combining: comparative EMF genomics to describe functional divergence in decomposition and nutrient cycling genes across ETs; and EMF trait distribution modeling across continental Europe, pairing soil and root EMF surveys to establish biogeographic ET niche profiles. We demonstrate a signature of ETs encoded in EMF genomes, which is independent from phylogeny and linked to biomass production strategies. EMF ET relative abundances were separated by soil, root, and dominant tree leaf type habitats and exhibited unique correlations with forest biotic (e.g. plant productivity and plant pathogen densities) and abiotic (e.g. nitrogen deposition and soil pH) conditions. These findings support a theory that EMF niche partitioning can be partially explained by extraradical mycelial traits, with underlying variation in ET biogeography likely arising from distinct decomposition and nutrient cycling potentials. We also identify important limitations to this trait framework and provide a guided outlook for future research.

biogeography↗

DOE OSTI2025

Tracing the Cosmic Evolution of the Cool Circumgalactic Medium of Luminous Red Galaxies with DESI Year 1 Data

We investigate the properties of the cool circumgalactic medium (CGM) of massive galaxies and their cosmic evolution. By using the year 1 dataset of luminous red galaxies (LRGs) and QSOs from the Dark Energy Spectroscopic Instrument survey, we construct a sample of approximately 600,000 galaxy-quasar pairs and measure the radial distribution and kinematics of the cool gas traced by Mg II absorption lines as a function of galaxy properties from redshift 0.4 to redshift 1.2. Our results show that the covering fraction of the cool gas around LRGs increases with redshift, following a trend similar to the global evolution of galaxy star formation rate. At small radii (< 0.3rvir), the covering fraction anti-correlates with stellar mass, suggesting that mass-dependent processes suppress the cool gas content in the inner region. In addition, we measure the gas dispersion by modeling the velocity distribution of absorbers with a narrow and a broad components -- sigma_n ~ 160 and sigma_b ~ 380 km/s -- and quantify their relative contributions. The results show that the broad component becomes more prominent in the outer region, and its relative importance in the central region grows with increasing stellar mass. Finally, we discuss possible origins of the cool gas around massive galaxies, including the contribution of satellite galaxies and the precipitation scenario.

Chang, Yu-Ling [Taiwan, Natl. Taiwan U.] (ORCID:00↗

NASA NTRS1973

Griffiths' inequalities for Ashkin-Teller model

The two Griffiths' (1967) inequalities for the correlation functions of Ising ferromagnets with two-body interactions, and two other inequalities obtained by Kelly and Sherman (1968) and by Sherman (1969) are shown to hold not only for the Ashkin-Teller (1943) model but also for a generalized Ashkin-Teller model (Kihara et al., 1954) with many-body interactions involving arbitrary clusters of particles. A cluster of particles is understood to mean a collection of pairs of particles rather than a group of particles. The four generalized inequalities under consideration are presented in the form of theorems, and a new inequality is obtained.

Lee, C. T.↗

NASA NTRS2003

XTE J1946+274 = GRO J1944+26: An Enigmatic Be/X-Ray Binary

XTE J1946+274 = GRO J1944+26 is a 15.8 s Be/X-ray pulsar discovered simultaneously in 1998 September with the Burst and Transient Source Experiment (BATSE) on the Compton Gamma Ray Observatory (CGRO) and the All-Sky Monitor (ASM) on the Rossi X-Ray Timing Explorer (RXTE). Here we present new results from BATSE and RXTE including a pulse timing analysis, spectral analysis, and evidence for an accretion disk. Our pulse timing analysis yielded an orbital period of 169.2 days, a moderate eccentricity 0.33, and implied a mass function of 9.7 solar masses. We observed evidence for an accretion disk, a correlation between measured spin-up rate and flux, which was fitted to obtain a distance estimate of 9.5 +/- 2.9 kpc. XTE J1946+274 remained active from 1998 September to 2001 July, undergoing 13 outbursts that were not locked in orbital phase. Comparing RXTE Proportional Counter Array observations from the initial bright outburst in 1998 and the last pair of outbursts in 2001, we found energy and intensity-dependent pulse profile variations in both outbursts and hardening spectra with increasing intensity during the fainter 2001 outbursts. In 2001 July, optical H alpha observations indicated that a density perturbation appeared in the Be disk as the X-ray outbursts ceased. We propose that the equatorial plane of the Be star is inclined with respect to the orbital plane in this system and that this inclination may be a factor in the unusual outburst behavior of the system.

Wilson, Colleen A.↗

DOE OSTI2024

Probing the Isospin Composition of Short-Range Correlated Pairs at Jefferson Lab Hall B

Nucleons in short-range correlated (SRC) pairs, due to their close proximity and high relative momentum, can provide insight into the short-range part of the strong nuclear interaction. In particular, the prevalence of np pairs is due to the dominance of a tensor term for correlated nucleons with momenta of approximately 400?600 MeV/c. This dissertation comprises two studies advancing the community?s understanding of the isospin composition of SRC pairs. First, I performed a study of proton and neutron knockout from initially low-momentum and high-momentum states in 3He. Previous work has shown that protons are disproportionately represented in high-momentum states in neutron-rich nuclei. I demonstrate that spectral functions for the proton-rich nucleus 3He predict, in agreement with data, that neutrons are disproportionately represented in high-momentum states, but that 3He does not display the same strong prevalence of np pairs that is observed in larger nuclei. Second, Generalized Contact Formalism (GCF), a well-supported theory for predicting SRC behavior, predicts the transition from an isospin-dependent, tensor-dominant interaction at intermediate distances to a scalar-dominant, isospin-independent interaction at very short distances. This dissertation uses data from the CLAS12 Nuclear Targets Experiments in Hall B at Jefferson Lab to measure the relative abundances of pp and pn pairs for increasing relative momentum and decreasing separation. I provide an independent confirmation of the previously-observed increase in pp pairs at increasing momentum of the struck nucleon. I also contribute to the application of the new CLAS12 Central Neutron Detector by precisely measuring the neutron detection efficiency and developing a machine learning model for rejecting charged particle background.

Seroka, Erin↗

DOE OSTI2025

Self-Assembled Magnetic Nanoparticle Layers: Structural Control for Reconfigurable Magnetism and Functional Applications

We advance soft X-ray vector ptychographic tomography to map the 3D magnetization field in self-assembled superparamagnetic nanoparticles at a liquid–liquid interface, revealing how layered structures influence magnetic ordering. We observe that monolayers with low coordination numbers exhibit weak magnetic order, with magnetic vortices disrupting spin alignment. In contrast, bilayers and trilayers with higher coordination numbers display long-range magnetic order with strong spin correlations across larger distances and a suppression of magnetic vortices. We further quantify the average distance for vortex–antivortex pairs as 26.0 ± 2.0 nm, while vortex–vortex and antivortex–antivortex pairs exhibit larger separations, averaging 44.9 ± 5.2 and 54.1 ± 7.4 nm, respectively. These experimental results are supported by micromagnetic Monte Carlo simulations. Our findings illustrate how layered structures enhance magnetic order and spin correlation in superparamagnetic nanoparticle assemblies, providing a promising approach for tuning magnetic properties in applications such as data storage, microrobotics, and biomedicine.

Lu, Xingyuan↗

NASA NTRS1992

On the performance of large Gaussian basis sets for the computation of total atomization energies

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Martin, J. M. L.↗