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DOE OSTI2022

Phosphine Ligand Binding and Catalytic Activity of Group 10–14 Heterobimetallic Complexes

We report heterobimetallic complexes have attracted much interest due to their broad range of structures and reactivities as well as unique catalytic abilities. Additionally, these complexes can be utilized as single-source precursors for the synthesis of binary intermetallic compounds. An example is the family of bis(pyridine-2-thiolato)dichloro-germanium and tin complexes of group 10 metals (Pd and Pt). The reactivity of these heterobimetallic complexes is highly tunable through substitution of the group 14 element and the neutral ligand bound to the transition metal. Here, we study the binding energies of three different phosphorous-based ligands, PR 3 (R = Bu, Ph, and OPh) by density functional theory and restricted Hartree–Fock methods. The PR 3 ligand-binding energies follow the trend of PBu 3 > PPh 3 > P(OPh) 3 , in agreement with their sigma-bonding ability. These results are confirmed by ligand exchange experiments monitored with 31 P NMR spectroscopy, in which a weaker binding PR 3 ligand is replaced with a stronger one. Furthermore, we demonstrate that the heterobimetallic complexes are active catalysts in the Negishi coupling reaction, where stronger binding PR 3 ligands inhibit access to an active site at the metal center. Similar strategies could be applied to other complexes to better understand their ligand-binding energetics and predict their reactivity as both precursors and catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Operating characteristics of a hollow-cathode neutralizer for 5 and 8 centimeter-diameter electron bombardment mercury ion thrusters

Thin-tip 0.3-cm-outside-diameter hollow-cathode neutralizers were used to investigate causes of neutralizer tip erosion experienced in thruster endurance tests. Bell-jar tests indicated that neutralizers with new rolled tantalum foil inserts coated with an emissive mixture eroded very little over the neutral flow rates investigated (3 to 10 mA) for simulated 5- and 8-cm-diameter thruster neutralizer conditions. Tip erosion rates of neutralizers operated with no insert or emissive mixture increased by two orders of magnitude for both configurations as the neutral flow rate decreased. Spectroscopic analysis of the discharge plasma from neutralizers operated with inserts coated with the emissive mixture detected tungsten at all neutral flow rates for both thruster neutralizer conditions. The only source of tungsten was the tip. Therefore, detection of tungsten indicated neutralizer tip erosion. Barium, an element of the emissive mixture, was detected at low neutral flow rates for the 5-cm-diameter thruster neutralizer operating condition only.

Weigand, A. J.↗

NASA NTRS1990

Properties of the ISM - Gas in the halo

The properties of interstellar gas in the galactic halo are reviewed. Halo gas is found to have a wide range of physical conditions with temperatures ranging from less than 170 K to more than 200,000 K. The gas extending away from the plane of the Milky Way has density scale heights ranging from less than 300 pc for certain species in the neutral medium to approximately 3000 pc for the most highly ionized gas. The complex kinematical characteristics of the gas provides important clues about its origin. The gas phase elemental abundances in the neutral halo gas are closer to solar than is found for the highly depleted gas of the Milky Way disk. The possible origin of gas at large distances away from the galactic plane is discussed.

Savage, Blair D.↗

DOE OSTI2020

A line-binned treatment of opacities for the spectra and light curves from neutron star mergers

ABSTRACT The electromagnetic observations of GW170817 were able to dramatically increase our understanding of neutron star mergers beyond what we learned from gravitational waves alone. These observations provided insight on all aspects of the merger from the nature of the gamma-ray burst to the characteristics of the ejected material. The ejecta of neutron star mergers are expected to produce such electromagnetic transients, called kilonovae or macronovae. Characteristics of the ejecta include large velocity gradients, relative to supernovae, and the presence of heavy r-process elements, which pose significant challenges to the accurate calculation of radiative opacities and radiation transport. For example, these opacities include a dense forest of bound–bound features arising from near-neutral lanthanide and actinide elements. Here we investigate the use of fine-structure, line-binned opacities that preserve the integral of the opacity over frequency. Advantages of this area-preserving approach over the traditional expansion–opacity formalism include the ability to pre-calculate opacity tables that are independent of the type of hydrodynamic expansion and thus eliminate the computational expense of calculating opacities within radiation-transport simulations. Tabular opacities are generated for all 14 lanthanides as well as a representative actinide element, uranium. We demonstrate that spectral simulations produced with the line-binned opacities agree well with results produced with the more accurate continuous Monte Carlo Sobolev approach, as well as with the commonly used expansion–opacity formalism. The agreement between the line-binned and expansion–opacity results is explained as arising from the similarity in their opacities in the limit of low optical depth, where radiation transport is important in the ejecta. Additional investigations illustrate the convergence of opacity with respect to the number of included lines, and elucidate sensitivities to different atomic physics approximations, such as fully and semirelativistic approaches.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1982

X-ray spectroscopy and imagery of supernova remnants with the Einstein Observatory

The two complementary spectroscopic instruments of the Einsten Observatory make possible X-ray spectroscopy of SNRs with considerably increased sensitivity and spectral resolution. The Solid State Spectrometer is a cryogenically cooled detector with 160 eV resolution, which suffices not only for the separation of lines due to different elements, but also the resolution of H-like, He-like and neutral lines from the same element for Si and above. The Focal Plane Crystal Spectrometer uses Bragg crystals to achieve excellent spectral resolution, but at the expense of sensitivity. Both instruments operate over most of the 0.2-4 keV energy band of the Einstein telescope, and are able to detect most of the important X-ray lines except the K lines of Fe and Ni.

Winkler, P. F.↗

NASA NTRS2007

The alpha(3) Scheme - A Fourth-Order Neutrally Stable CESE Solver

The conservation element and solution element (CESE) development is driven by a belief that a solver should (i) enforce conservation laws in both space and time, and (ii) be built from a non-dissipative (i.e., neutrally stable) core scheme so that the numerical dissipation can be controlled effectively. To provide a solid foundation for a systematic CESE development of high order schemes, in this paper we describe a new 4th-order neutrally stable CESE solver of the advection equation Theta u/Theta + alpha Theta u/Theta x = 0. The space-time stencil of this two-level explicit scheme is formed by one point at the upper time level and three points at the lower time level. Because it is associated with three independent mesh variables u(sup n) (sub j), (u(sub x))(sup n) (sub j) , and (uxz)(sup n) (sub j) (the numerical analogues of u, Theta u/Theta x, and Theta(exp 2)u/Theta x(exp 2), respectively) and four equations per mesh point, the new scheme is referred to as the alpha(3) scheme. As in the case of other similar CESE neutrally stable solvers, the alpha(3) scheme enforces conservation laws in space-time locally and globally, and it has the basic, forward marching, and backward marching forms. These forms are equivalent and satisfy a space-time inversion (STI) invariant property which is shared by the advection equation. Based on the concept of STI invariance, a set of algebraic relations is developed and used to prove that the alpha(3) scheme must be neutrally stable when it is stable. Moreover it is proved rigorously that all three amplification factors of the alpha(3) scheme are of unit magnitude for all phase angles if |v| <= 1/2 (v = alpha delta t/delta x). This theoretical result is consistent with the numerical stability condition |v| <= 1/2. Through numerical experiments, it is established that the alpha(3) scheme generally is (i) 4th-order accurate for the mesh variables u(sup n) (sub j) and (ux)(sup n) (sub j); and 2nd-order accurate for (uxx)(sup n) (sub j). However, in some exceptional cases, the scheme can achieve perfect accuracy aside from round-off errors.

Chang, Sin-Chung↗

NASA NTRS1994

Ceramic material life prediction: A program to translate ANSYS results to CARES/LIFE reliability analysis

This manual describes the use of the ANSCARES program to prepare a neutral file of FEM stress results taken from ANSYS Release 5.0, in the format needed by CARES/LIFE ceramics reliability program. It is intended for use by experienced users of ANSYS and CARES. Knowledge of compiling and linking FORTRAN programs is also required. Maximum use is made of existing routines (from other CARES interface programs and ANSYS routines) to extract the finite element results and prepare the neutral file for input to the reliability analysis. FORTRAN and machine language routines as described are used to read the ANSYS results file. Sub-element stresses are computed and written to a neutral file using FORTRAN subroutines which are nearly identical to those used in the NASCARES (MSC/NASTRAN to CARES) interface.

Vonhermann, Pieter↗

DOE OSTI2024

Rare earth element enrichment in coal and coal-adjacent strata of the Uinta Region, Utah and Colorado

This study aims to quantify rare earth element enrichment within coal and coal-adjacent strata in the Uinta Region of central Utah and western Colorado. Rare earth elements are a subset of critical minerals as defined by the U.S. Geological Survey. These elements are used for a wide variety of applications, including renewable energy technology in the transition toward carbon-neutral energy. While rare earth element enrichment has been associated with Appalachian coals, there has been a more limited evaluation of western U.S. coals. Here, samples from six active mines, four idle/historical mines, four mine waste piles, and seven stratigraphically complete cores within the Uinta Region were geochemically evaluated using portable X-ray fluorescence ( n = 3,113) and inductively coupled plasma-mass spectrometry ( n = 145) elemental analytical methods. Results suggest that 24%–45% of stratigraphically coal-adjacent carbonaceous shale and siltstone units show rare earth element enrichment (>200 ppm), as do 100% of sampled igneous material. A small subset (5%–8%) of coal samples display rare earth element enrichment, specifically in cases containing volcanic ash. This study proposes two multi-step depositional and diagenetic models to explain the enrichment process, requiring the emplacement and mobilization of rare earth element source material due to hydrothermal and other external influences. Historical geochemical evaluations of Uinta Region coal and coal-adjacent data are sparse, emphasizing the statistical significance of this research. These results support the utilization of active mines and coal processing waste piles for the future of domestic rare earth element extraction, offering economic and environmental solutions to pressing global demands.

Coe, Haley H.↗

NASA NTRS2001

Far Ultraviolet Spectroscopy of the Intergalactic and Interstellar Absorption Toward 3C 273

We present Far Ultraviolet Spectroscopic Explorer observations of the molecular, neutral atomic, weakly ionized, and highly ionized components of the interstellar and intergalactic material toward the quasar 3C273. We identify Ly-beta absorption in eight of the known intergalactic Ly-alpha absorbers along the sight line with the rest-frame equivalent widths W(sub r)(Ly-alpha) > 50 micro-angstroms. Refined estimates of the H(I) column densities and Doppler parameters (b) of the clouds are presented. We find a range of b = 16-46 km/s. We detect multiple H(I) lines (Ly-beta - Ly-theta) in the 1590 km/s Virgo absorber and estimate logN(H(I)) = 15.85 +/- 0.10, ten times more H(I) than all of the other absorbers along the sight line combined. The Doppler width of this absorber, b = 16 km/s, implies T < 15,000 K. We detect O(VI) absorption at 1015 km/s at the 2-3(sigma) level that may be associated with hot, X-ray emitting gas in the Virgo Cluster. We detect weak C(III) and O(VI) absorption in the IGM at z=0.12007; this absorber is predominantly ionized and has N(H+)/N(H(I)) > 4000/Z, where Z is the metallicity. Strong Galactic interstellar O(VI) is present between -100 and +100 km/s with an additional high-velocity wing containing about 13% of the total O(VI) between +100 and +240 km/s. The Galactic O(VI), N(V), and C(IV) lines have similar shapes, with roughly constant ratios across the -100 to +100 km/s velocity range. The high velocity O(VI) wing is not detected in other species. Much of the interstellar high ion absorption probably occurs within a highly fragmented medium within the Loop IV remnant or in the outer cavity walls of the remnant. Multiple hot gas production mechanisms are required. The broad O(VI) absorption wing likely traces the expulsion of hot gas out of the Galactic disk into the halo. A flux limit of 5.4 x 10(epx -16) erg/sq cm/s on the amount of diffuse O(VI) emission present = 3.5' off the 3C273 sight line combined with the observed O(VI) column density toward 3C273, logN O(VI) = 14.73 +/- 0.04, implies n(sub e) < 0.02/cubic cm and P/k < 11,500/cubic cm for an assumed temperature of 3 x 10(exp 5) K. The elemental abundances in the neutral and weakly-ionized interstellar clouds are similar to those found for other halo clouds. The warm neutral and warm ionized clouds along the sight line have similar dust-phase abundances, implying that the properties of the dust grains in the two types of clouds are similar. Interstellar H2 absorption is present at positive velocities at a level of logN(H2) = 15.71, but is very weak at the velocities of the main column density concentration along the sight line observed in H(I) 21 cm emission.

Sembach, Kenneth R.↗

DOE OSTI2020

Electron Transfer in Microemulsion-Based Electrolytes

The use of flowing electrochemical reactors, for example, in redox flow batteries and in various electrosynthesis processes, is increasing. This technology has the potential to be of central significance in the increased deployment of renewable electricity for carbon-neutral processes. A key element of optimizing efficiency of electrochemical reactors is the combination of high solution conductivity and reagent solubility. In this work, we show a substantial rate of charge transfer for an electrochemical reaction occurring in a microemulsion containing electroactive material is loaded inside the nonpolar (toluene) subphase of the microemulsion. The measured rate constant translates to an exchange current density comparable to that in redox flow batteries. The rate could be controlled by the surfactant, which maintains partitioning of reactants and products by forming an interfacial region with ions in the aqueous phase in close proximity. The hypothesized echanism is evocative of membrane-bound enzymatic reactions. Achieving sufficient rates of electrochemical reaction is the product of an effort designed to establish a reaction condition that meets the requirements of electrochemical reactors using microemulsions to realize a separation of conducting and reactive elements of the solution, opening a door to the broad use of microemulsions to effect controlled electrochemical reactions as steps in more complex processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effect of CO 2 Concentration on the Microbial Activity of Orenia metallireducens (Strain Z6) in Surface Inert Materials

Carbon dioxide (CO 2 ) sequestration has garnered widespread attention as a key strategy for mitigating CO 2 emissions and combating the greenhouse effect. However, the mechanisms underlying the interactions between CO 2 , widespread siliceous minerals and biological processes remain unclear. The present study explored the potential impacts of different CO 2 concentrations on microbial activity, environmental conditions and their feedback on the fate of CO 2 . A total of 20 experimental conditions was created, with the variables including different natural and synthetic siliceous minerals (e.g., quartz sand and a type of commercial glass beads), the presence or absence of the iron-reducing microorganism Orenia metallireducens (strain Z6) and varying CO 2 concentrations (0%, 20%, 50%, 100%) in the presence of ferrihydrite and pyruvate. Geochemical, microbial and mineralogical analyses revealed that elevated CO 2 concentrations significantly inhibited microbial Fe(III) reduction and pyruvate metabolism. Interestingly, compared to cultures without mineral amendments or those with glass beads alone, the addition of quartz sand enabled strain Z6 to better withstand the environmental stress caused by elevated CO 2 , promoting pyruvate fermentation and iron reduction. In addition to an increased pH, the formation of siderite, hematite and vivianite was also observed in the bioactive systems. Although both glass beads and quartz sand were primarily composed of silica, differences in the mineral structure, elemental composition and acid neutralization capacity rendered quartz sand more chemically active and unexpectedly led to greater CO 2 sequestration.

CO2 stress↗

NASA NTRS1977

Absorption of X-rays in the interstellar medium

The X-ray photoabsorption cross sections (per hydrogen atom) of interstellar clouds and the intercloud medium are calculated separately, taking into account abundance evolution, self-blanketing by grains, molecule formation, and ionization structure. A reference cross section describing a neutral monatomic gas of elements in solar abundances is computed for purposes of comparison, the cross section of the intercloud medium is calculated by assuming that 15% of the hydrogen is ionized, and the cross section of the clouds is computed for the cases where all hydrogen is in either molecular or atomic form. A comparison of the reference cross section with the others shows that a cross section is increased relative to the reference if abundances are enhanced or if molecular hydrogen exists and is decreased if atoms exist in grains or if hydrogen is ionized. It is noted that the total cross section will be a linear combination of the cross sections of the clouds and the intercloud medium and can reflect the characteristics of a particular line of sight.

Ride, S. K.↗

NASA NTRS2003

Boundary Conditions of the Heliosphere

As described in the Revised Task Statement for this grant (submitted following the award at a reduced budget), my role in these investigations is to focus on the theoretical calculations relevant to the ionization state and dust content of the Local Cloud that surrounds the Solar System. An important motivation for our investigations is to aid in the interpretation of pick-up ion (PUI) and anomalous cosmic ray (ACR) observations which depends on knowledge of the flux of neutral atoms of various elements into the heliosphere. This flux depends on the ionization and elemental abundances of the gas of the Local Cloud. We have made substantial progress in our program to understand the ionization of the Local Cloud. Our steady state photoionization models are remarkably successful in accounting for the ionization observed both by line of sight (column density) observations towards nearby stars and in situ measurements. By lifting some of the simplifying assumptions in our earlier modeling we hope to make further progress in this understanding. In future work on this project we will continue our exploration of photoionization models, focusing on making sense of the differences between the LIC and the BC. In addition we will explore the effects of altered abundances in the hot gas on the ionization and thermal balance in the LIC.

Frisch, Priscilla C.↗

NASA NTRS2004

Determining Cloud Parameters with the Curve-Of-Growth: Application Eta Car

We have investigated the NUV part of the Eta Car spectrum, using data with high spatial and high spectral resolving power obtained with the HST/STIS under the Treasury Program. The NUV spectrum of Eta Car Shows a great contribution of absorption features from neutral and singly ionized elements along the line-of-sight. A large number of velocity systems have been observed. The two most prominent, with Doppler shifts corresponding to -146 and -513 km/s respectively, are shown to be useful for investigations of the gaseous environments responsible for the absorption. The -146 and the -513 km/s velocity systems display different characteristics regarding the ionization state and spectral line width, which suggest that they originate at different distances from the central object. We have investigated the absorption structures before the spectroscopic minimum, occurring during the summer of 2003, with a standard curve-of-growth. We have independently derived the column density and the b-value for the Fe II (-146 km/s) and Ti II (-513 km/s) velocity systems. The excitation temperature has been determined for the -146 km/s velocity system using the photo-ionization code \textsc(cloudy). The -146 km/s velocity structure shows noticeable variation over the spectroscopic minimum. The sudden appearance and disappearance of Ti II and V II are astonishing. We have made an attempt to analyze these variations with the curve-of-growth method and will present preliminary results.

Vieira, G. L.↗

NASA NTRS1993

Effect of sound on boundary layer stability

Experiments are conducted in the Arizona State University Unsteady Wind Tunnel with a zero-pressure-gradient flat-plate model that has a 67:1 elliptical leading edge. Boundary-layer measurements are made of the streamwise fluctuating-velocity component in order to identify the amplified T-S waves that are forced by downstream-traveling sound waves. Measurements are taken with circular 3-D roughness elements placed at the Branch 1 neutral stability point for the frequency under consideration, and then with the roughness element downstream of Branch 1. These roughness elements have a principal chord dimension equal to 2 lambda(sub TS)/pi of the T-S waves under study and are 'stacked' in order to resemble a Gaussian height distribution. Measurements taken just downstream of the roughness (with leading-edge T-S waves, surface roughness T-S waves, instrumentation sting vibrations, and the Stokes wave subtracted) show the generation of 3-D T-S waves, but not in the characteristic heart-shaped disturbance field predicted by 3-D asymptotic theory. Maximum disturbance amplitudes are found on the roughness centerline. However, some near-field characteristics predicted by numerical modeling are observed.

Saric, William S.↗

NASA NTRS1993

Effect of sound on boundary layer stability

Experiments are conducted in the Arizona State University Unsteady Wind Tunnel with a zero-pressure-gradient flat-plate model that has a 67:1 elliptical leading edge. Boundary-layer measurements are made of the streamwise fluctuating-velocity component in order to identify the amplified T-S waves that are forced by downstream-travelling, sound waves. Measurements are taken with circular 3-D roughness elements placed at the Branch 1 neutral stability point for the frequency under consideration, and then with the roughness element downstream of Branch 1. These roughness elements have a principal chord dimension equal to 2(lambda)(sub TS)/pi, of the T-S waves under study and are 'stacked' in order to resemble a Gaussian height distribution. Measurements taken just downstream of the roughness (with leading-edge T-S waves, surface roughness T-S waves, instrumentation sting vibrations and the Stokes wave subtracted) show the generation of 3-D-T-S waves, but not in the characteristic heart-shaped disturbance field predicted by 3-D asymptotic theory. Maximum disturbance amplitudes are found on the roughness centerline. However, some near-field characteristics predicted by numerical modelling are observed.

Saric, William S.↗

NASA NTRS1988

Elemental abundance analyses with coadded DAO spectrograms. IV - Revision of previous analyses. V - The mercury-manganese stars Phi Herculis, 28 Herculis and HR 7664

Changes in chromium, manganese, and nickel abundances derived from singly ionized lines are incorporated into the elemental abundance of Adelman and Hill (1987) in order to provide more accurate gf values and damping constants for several atomic species. An improved agreement with the values from neutral lines of the same element is found. In the second part, the method is applied to an elemental abundance analysis of three mercury-manganese stars, and correlations are found between the derived abundances and the effective temperature.

Adelman, Saul J.↗

DOE OSTI2023

High-fidelity parallel entangling gates on a neutral-atom quantum computer

The ability to perform entangling quantum operations with low error rates in a scalable fashion is a central element of useful quantum information processing. Neutral-atom arrays have recently emerged as a promising quantum computing platform, featuring coherent control over hundreds of qubits and any-to-any gate connectivity in a flexible, dynamically reconfigurable architecture. The main outstanding challenge has been to reduce errors in entangling operations mediated through Rydberg interactions. Here we report the realization of two-qubit entangling gates with 99.5% fidelity on up to 60 atoms in parallel, surpassing the surface-code threshold for error correction. Our method uses fast, single-pulse gates based on optimal control, atomic dark states to reduce scattering and improvements to Rydberg excitation and atom cooling. We benchmark fidelity using several methods based on repeated gate applications, characterize the physical error sources and outline future improvements. Finally, we generalize our method to design entangling gates involving a higher number of qubits, which we demonstrate by realizing low-error three-qubit gates. By enabling high-fidelity operation in a scalable, highly connected system, these advances lay the groundwork for large-scale implementation of quantum algorithms, error-corrected circuits and digital simulations.

97 MATHEMATICS AND COMPUTING↗