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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spinor-based coupled cluster thermochemistry: RgF and CnF 0/+ as compared to AuF and HgF 0/+

A relativistic coupled cluster approach that includes spin-orbit variationally in the eXact 2-component (X2C) approximation with the inclusion of the Gaunt interaction (X2Cg) was used to probe the thermochemistry and ground state spectroscopic constants of RgF, CnF, and CnF + . Utilizing large sequences of correlation consistent basis sets at the X2Cg-CCSD(T) level of theory, this work reports 0 K bond dissociation energies (BDEs) of AuF, RgF, HgF 0/+ , and CnF 0/+ , as well as ionization energies of Au, Rg, Hg, Cn, HgF, and CnF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multinucleon transfer mechanism in Cf 250 + Th 232 collisions using the quantal transport description based on the stochastic mean-field approach

Production cross sections of heavy neutron-rich isotopes are calculated by employing quantal transport description in 250 Cf + 232 Th collisions. This quantal transport description is based on the stochastic mean-field approach, and it provides a microscopic approach beyond time-dependent Hartree-Fock theory to include mean-field fluctuations. Deexcitation of primary fragments is determined by employing the statistical GEMINI++ code. Here, calculations provide predictions for production cross sections of neutron rich transfermium isotopes without any adjustable parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Improved VOC in RbF-Treated Cu(In,Ga)Se2 Solar Cells via Passivation of Recombination Centers

Cu(In,Ga)Se 2 (CIGS) solar cells have benefited in recent years from the addition of heavy alkali elements, such as Rb, which increase the solar cell open-circuit voltage ( V OC ). To investigate the source of this improvement, here, we compare samples with and without Rb to perform a quantitative comparison of electronic defects and minority carrier lifetime. Deep-level transient and optical spectroscopy measurements were performed on two sets of rubidium fluoride (RbF)-treated and untreated CIGS, and three distinct traps were identified regardless of RbF treatment. The RbF treatment was found to reduce the concentration of the H2 trap, which was previously found to act as a recombination center and is located preferentially at CIGS grain boundaries. Time-resolved photoluminescence measurements showed an increase in effective lifetime after RbF and nearly all lifetime improvement resulted from reductions in bulk recombination. The observed V OC improvement is well correlated with increased minority carrier lifetime and acceptor concentration, which led to increases and decreases in electron and hole quasi-Fermi levels, respectively.

Cu(In Ga)Se2 (CIGS)↗
DOE OSTI2022

Solar data uncertainty impacts on MCMC methods for r-process nucleosynthesis

In recent work, we developed a Markov Chain Monte Carlo (MCMC) procedure to predict the ground state masses capable of forming the observed Solar r-process rare-earth abundance peak. By applying this method to nucleosynthesis calculations which make use of distinct astrophysical conditions and comparing our results to the latest precision mass measurements, we are able to shed light on the conditions/masses capable of producing a rare-earth peak which matches Solar data. Here we examine how our mass predictions change when using a few different sets of r-process Solar abundance residuals that have been reported in the literature. We explore how the differing error estimates of these Solar evaluations propagate through the Markov Chain Monte Carlo to our mass predictions. We find that Solar data which reports the rare-earth peak to have its highest abundance at mass number A = 162 can require distinctly different mass predictions from data with the peak centered at A = 164. Nevertheless, we find that two important general conclusions from past work, regarding the inconsistency of ‘cold’ astrophysical outflows with current mass measurements and the need for local stability at N = 104 in ‘hot’ scenarios, remain robust in the face of differing Solar data evaluations. Additionally, we show that the masses our procedure finds capable of producing a peak at A < 164 are not in line with the latest precision mass measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Pyridine Complexes of Iodobismuthate(III) Anions

We report a rare family of pyridine-coordinated iodobismuthate(III) salts supported by alkyltriphenylphosphonium and tetraphenylphosphonium cations. Reactions of BiI 3 with Ph 3 PR + I − (R = Me, Et, n Pr, n Bu, Ph) in neat pyridine, followed by crystallization, yield structurally tunable bismuth-halide-pyridine anions dictated by reagent stoichiometry. Combination of BiI 3 and Ph 3 PR + I − in 2:1 ratio produced [Ph 3 PR] 2 [BiI 5 Py], 1 (R = Me, Et, n Pr, Ph), while combination in 1:1 ratio resulted in three compounds: [Ph 3 PR][cis-BiI 4 Py 2 ], 2 (R = n Pr, Ph), [Ph 3 PR][trans-BiI 4 Py 2 ], 3 (R = Me, Et, Ph), and [Ph 3 PR] 2 [transoid-Bi 2 I 8 Py 2 ], 4 (R = Me, Et, n Pr, n Bu, Ph). In many cases, the compounds were isolated as Py or Et 2 O solvates, and in some cases, multiple degrees of solvation or polymorphism were encountered. Hirshfeld analysis of 1–4 showed the major anion–cation/anion/solvent interactions to be H⋯I, H⋯H, and C⋯H. Diffuse reflectance measurements of representative compounds, all of which were yellow-orange to red-orange, revealed bandgaps in the range of 1.9–2.2 eV, where density-of-states KS-DFT calculations attribute the absorption to metal-centered charge transfer within the anionic unit. NLMO and QTAIM analyses further indicate predominantly ionic Bi(III)–I/pyridine bonding with robust inner-sphere coordination that is insensitive to anion speciation.

Bismuth Compounds↗
DOE OSTI2021

R-process-rich Stellar Streams in the Milky Way*

We present high-resolution Magellan/MIKE spectra of 22 bright (9 < V < 13.5) metal-poor stars (-3.18 < [Fe/H] < -1.37) in three different stellar streams, the Helmi debris stream, the Helmi trail stream, and the ω Centauri progenitor stream. We augment our Helmi debris sample with results for 10 stars by Roederer et al. for a total of 32 stars. Detailed chemical abundances of light elements as well as heavy neutron-capture elements have been determined for our 22 stars. All three streams contain carbon-enhanced stars. For 13 stars, neutron-capture element lines were detectable, and they all show signatures in agreement with the scaled solar r -process pattern, albeit with a large spread of -0.5 < [Eu/Fe] < +1.3. Eight of these stars show an additional small s -process contribution superposed onto their r -process pattern. This could be discerned because of the relatively high signal-to-noise ratio of the spectra given that the stars are close by in the halo. Our results suggest that the progenitors of these streams experienced one or more r -process events early on, such as a neutron star merger or another prolific r -process source. This widely enriched these host systems before their accretion by the Milky Way. The small s -process contribution suggests the presence of asymptotic giant branch stars and associated local (inhomogeneous) enrichment as part of the ongoing chemical evolution by low-mass stars. Stars in stellar streams may thus be a promising avenue for studying the detailed history of large dwarf galaxies and their role in halo assembly with easily accessible targets for high-quality spectra of many stars.

Astronomy & Astrophysics↗
NASA NTRS1972

Solar particle composition measurements

The composition of solar particle events, that is the relative abundance of different elements, was studied, using nuclear emulsion detectors flown on board sounding rockets. These observations were extended to elements as heavy as iron. A model is discussed in which the particles in a flare are stripped of electrons in the high temperature of a flare region, and subsequently are accelerated presumably by magnetic fields.

Reames, D. V.↗
NASA NTRS1982

Abundances of cosmic ray nuclei heavier than 50 Sn

Preliminary results are reported from 430 days of exposure of the heavy nuclei experiment on the HEAO-3 spacecraft. These results are confined to the heavy nuclei with Z equal to or greater than 50 and emphasize the conclusions obtained on the relative numbers of actinides and heavy stable elements in the lead-platinum region. The extreme paucity of actinides found is inconsistent with the predictions of a cosmic ray source that is highly enriched in r-process material, but quite consistent with a source whose composition is similar to that of normal solar system material. An upper limit, at the 95 percent confidence level, is placed in the ratio of nuclei with Z equal to or greater than 88/(Z in the range from 74 to 87) of 0.03.

Waddington, C. J.↗
NASA NTRS1993

HILT - A heavy ion large area proportional counter telescope for solar and anomalous cosmic rays

The HILT sensor has been designed to measure heavy ion elemental abundances, energy spectra, and direction of incidence in the mass range from He to Fe and in the energy range 4 to 250 MeV/nucleon. With its large geometric factor of 60 sq cm sr the sensor is optimized to provide compositional and spectral measurements for low intensity cosmic rays (i.e. for small solar energetic particle events and for the anomalous component of cosmic rays). The instrument combines a large area ion drift chamber-proportional counter system with two arrays of 16 Li-drift solid state detectors and 16 CsI crystals. The multi dE/dx-E technique provides a low background mass and energy determination. The sensor also measures particle direction. Combining these measurements with the information on the spacecraft position and attitude in the low-altitude polar orbit, it will be possible to infer the ionic charge of the ions from the local cutoff of the Earth's magnetic field. The ionic charge in this energy range is of particular interest because it provides unique clues to the origin of these particles and has not been investigated systematically so far. Together with the other instruments on board SAMPEX (LEICA, MAST, and PET), a comprehensive measurement of the entire solar and anomalous particle population will be achieved.

Klecker, Berndt↗
NASA NTRS1997

In Situ identification of mineral resources with an X-ray-optical "Hand-Lens" instrument

The recognition of material resources on a planetary surface requires exploration strategies not dissimilar to those employed by early field geologists who searched for ore deposits primarily from surface clues. In order to determine the location of mineral ores or other materials, it will be necessary to characterize host terranes at regional or subregional scales. This requires geographically broad surveys in which statistically significant numbers of samples are rapidly scanned from a roving platform. To enable broad-scale, yet power-conservative planetary-surface exploration, we are developing an instrument that combines x-ray diffractometry (XRD), x-ray fluorescence spectrometry (XRF), and optical capabilities; the instrument can be deployed at the end of a rover's robotic arm, without the need for sample capture or preparation. The instrument provides XRD data for identification of mineral species and lithological types; diffractometry of minerals is conducted by ascertaining the characteristic lattice parameters or "d-spacings" of mineral compounds. D-spacings of 1.4 to 25 angstroms can be determined to include the large molecular structures of hydrated minerals such as clays. The XRF data will identify elements ranging from carbon (Atomic Number = 6) to elements as heavy as barium (Atomic Number = 56).

Marshall, J.↗
DOE OSTI2024

Transverse momentum-dependent heavy-quark fragmentation at next-to-leading order

The transverse momentum-dependent fragmentation functions (TMD FFs) of heavy (bottom and charm) quarks, which we recently introduced, are universal building blocks that enter predictions for a large number of observables involving final-state heavy quarks or hadrons. They enable the extension of fixed-order subtraction schemes to quasi-collinear limits, and are of particular interest in their own right as probes of the nonperturbative dynamics of hadronization. In this paper we calculate all TMD FFs involving heavy quarks and the associated TMD matrix element in heavy-quark effective theory (HQET) to next-to-leading order in the strong interaction. Our results confirm the renormalization properties, large-mass, and small-mass consistency relations predicted in our earlier work. We also derive and confirm a prediction for the large-z behavior of the heavy-quark TMD FF by extending, for the first time, the formalism of joint resummation to capture quark mass effects in heavy-quark fragmentation. Our final results in position space agree with those of a recent calculation by another group that used a highly orthogonal organization of singularities in the intermediate momentum-space steps, providing a strong independent cross check. As an immediate application, we present the complete quark mass dependence of the energy-energy correlator (EEC) in the back-to-back limit at $\mathcal{O}\left({\alpha}_s\right)$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Practical considerations for measuring global spin density matrix elements of vector mesons in heavy-ion collisions

The STAR Collaboration has reported a significant 𝜙-meson global spin alignment (𝜌 00 ) signal in Au+Au collisions at $\sqrt{s_{NN}}$ ≤ 62 GeV by measuring the polar angle distribution of 𝜙-meson daughters with respect to the orbital angular momentum direction of the collision system. Here, in this paper, a new method is explored for studying vector-meson global spin alignment in heavy-ion collisions by examining the two-dimensional (2D) polar and azimuthal angle distribution. This method allows simultaneous extraction of 𝜌 00 and off-diagonal spin density matrix elements (SDMEs), providing unique access to local quark-antiquark spin correlations and spin hydrodynamics in quark-gluon plasma. The new 2D method also removes potential biases from nonzero off-diagonal SDMEs on 𝜌 00 with the 1D method. A detailed procedure to correct for detector acceptance and resolution effects is also presented and validated by simulation studies.

Wilks, Gavin [University of Illinois, Chicago, IL ↗
DOE OSTI2023

Transverse momentum distributions of heavy hadrons and polarized heavy quarks

We initiate the study of transverse momentum-dependent (TMD) fragmentation functions for heavy quarks, demonstrate their factorization in terms of novel nonperturbative matrix elements in heavy-quark effective theory (HQET), and prove new TMD sum rules that arise from heavy-quark spin symmetry. We discuss the phenomenology of heavy-quark TMD FFs at B factories and find that the Collins effect, in contrast to claims in the literature, is not parametrically suppressed by the heavy-quark mass. We further calculate all TMD parton distribution functions for the production of heavy quarks from polarized gluons within the nucleon and use our results to demonstrate the potential of the future EIC to resolve TMD heavy-quark fragmentation in semi-inclusive DIS, complementing the planned EIC program to use heavy quarks as probes of gluon distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Alkali norite, troctolites, and VHK mare basalts from breccia 14304

Six pristine rocks, two mare basalts, and four nonpristine highlands rocks were separated from breccia 14304 for consortium study. The pristine highlands rocks include representatives of the Mg troctolite-anorthosite and alkali suites of the Apollo 14 site. Two troctolite clasts have olivine and plagioclase compositions similar to one group of Apollo 14 troctolites and one also contains spinel. Incompatible element abundances in one are similar to those of 14305 troctolites, although the heavy rare earth elements pattern is distinct among Apollo 14 troctolites. Alkali lithologies include an alkali anorthosite and an alkali norite, the latter having a pristine igneous texture and resembling alkali gabbronites from Apollo 14 and 67975 in mineralogy and mineral compositions. It is suggested that Apollo 14 alkali lithologies and PO4-bearing Mg anorthosites formed from Mg-rich magmas that assimilated various amounts of material rich in P and REE. Another pristine clast from 14304 is an Mg-gabbronorite. The two mare basalt clasts are very high potassium basalts, whose parent magmas could have formed from a typical low-Ti, high-Al basaltic magmas by assimilation of K-rich material. Nonpristine 14304 clasts include melt-textured anorthosites and an augite-rich poikilitic melt rock.

Goodrich, C. A.↗
DOE OSTI2025

Anthropogenic Influences on the Chemical and Mineral Composition in Pond Sediment by X-Ray Absorption Spectroscopy and X-Ray Powder Diffraction

Manmade detention ponds have historically been impacted by anthropogenic activities such as rainwater runoff, car emissions, and drainage from infrastructures, which can lead to complications for pond ecosystems. Sediment samples collected from the northern, southern, western, and eastern regions of a small pond on a suburban high school campus on Long Island, NY, were analyzed for potential chemical changes resulting from an inundation of water by a broken water main. Incorporating synchrotron X-ray techniques, sediment was analyzed using Submicron Resolution Spectroscopy, Tender Energy X-ray Spectroscopy, and X-ray Powder Diffraction to examine heavy metals, light elements, and minerals. Results include a Zn:Cu ratio increase from 4:1 to 10:1 in the eastern zone and a higher heavy metal presence in the western zone for all elements examined, with greater distribution throughout the pond post-inundation. Lighter elements appear to remain relatively unchanged. The appearance of diopside in the eastern zone post-inundation samples suggests contamination from the water main break, while the presence of carbonate minerals in the western zone is consistent with erosion of asphalt material from the adjacent parking lot.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Sorption of rare-earth elements onto a ligand-associated media for pH-dependent extraction and recovery of critical materials

Toward recovering rare-earth elements, we prepared a solid-phase media that binds and elutes metals for extraction and enrichment. We report the synthesis and methodology for a solid-phase media that exhibits pH-dependent binding of aqueous rare-earth elements. The media shows pH-dependent binding of Nd III and retains efficiency over at least six cycles of binding and elution. Mixed solutions of rare-earth elements demonstrated a preference for mid and heavy rare-earth elements based on thermodynamic binding preferences of the ligand, and selectivity for rare-earth elements over iron and aluminum were observed with coal fly ash leachate. In conclusion, we expect this new recovery method to be a significant step towards aqueous-based extraction and enrichment of critically important rare-earth elements.

01 COAL, LIGNITE, AND PEAT↗