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NASA NTRS1985

Cenozoic extension and magmatism in Arizona

The Basin and Range Province of Arizona was the site of two episodes of Cenozoic extension that can be distinguished on the basis of timing, direction and style of extension, and associated magmatism. The first episode of extension occurred during Oligocene to mid-Miocene time and resulted in the formation of low-angle detachment faults, ductile shear zones (metamorphic core complexes), and regional domains of tilted fault blocks. Evidence for extreme middle Tertiary crustal extension in a NE to SW to SW to ENE to WSW direction has been recognized in various parts of the Basin and Range of Arizona, especially in the Lake Mead area and along the belf of metamorphic core complexes that crosses southern Arizona from Parker to Tucson. New geologic mapping and scrutiny of published geologic maps indicates that significant middle Tertiary extension is more widely distributed than previously thought. The state can be subdivided into regional tilt-block domains in which middle Tertiary rocks dip consistently in one direction. The dip direction in any tilt-block domain is generally toward the breakaway of a low-angle detachment fault that underlies the tilt-block domain; we interpret this an indicating that normal faults in the upper plate of a detechment fault are generally synthetic, rather than antithetic, with respect to the detachment fault.

Reynolds, S. J.↗

DOE OSTI2020

Fast and Accurate Core Analysis by the Full-Immersion Pressure-Pulse Decay: Part 1—Theory

Summary Core-scale measurements are considered the ground truth that oil and gas or electric utility companies use to predict the migration of fluids such as oil, natural gas, carbon dioxide, or brine deep underground during their extraction or injection operations. To provide a greater understanding of petrophysical properties of low-permeability geologic formations such as shales and tight gas sandstones, this study introduces a novel core-analysis procedure. The technique follows conventional pressure-pulse-decay permeametry, where the pressure in an inlet chamber adjacent to a cylindrical core plug undergoes a rapid pressurization, the system is shut in, and the pressure reaches a new equilibrium. However, unlike a standard unidirectional pressure-pulse decay, the full-immersion pressure-pulse decay (Hannon 2019) applies a pressure disturbance to the entire outer surface area of the sample. This article covers the numerical simulator designed to model flow through an anisotropic porous sample in this scenario. The model assumes distinct but uniform permeabilities along the radial and axial directions of the cylindrical plug sample. When extracting a plug vertically (or perpendicular to bedding), the permeability along the radial direction associates with the horizontal permeability (i.e., parallel to bedding), whereas in the axial direction, flow occurs perpendicular to bedding (a vertical permeability). Investigations of these model outputs demonstrate an approximately 20-fold decrease in time to complete a full-immersion experiment compared with conventional pressure-pulse decay. Furthermore, the pressure-decay curves resulting from the full-immersion method have slightly different shapes than those resulting from other unidimensional transient methods. These differences begin to demonstrate that, under achievable experimental conditions, the analysis of pressure data from one full-immersion test could enable the simultaneous estimation of the apparent permeabilities parallel and perpendicular to bedding of a cylindrical sample in addition to its porosity. A follow-up article finalizes the proof of this capability with a parameter-estimation procedure and presents experimental verification through a proof-of-concept study. Described in greater detail in that article, the parameter estimator requires multiple forward simulations to analyze the data, which behooves minimizing the compute time for each simulation. By using an alternating direction implicit time-marching scheme and a structured but variably spaced grid, the numerical simulator built for this purpose provides a forward model output with suitable accuracy in approximately 0.5 seconds.

Energy & Fuels↗

NASA NTRS1993

Quasars in rich galaxy clusters

The evolution of AGN activity in rich clusters of galaxies is found to be approximately 5 times more rapid than that in poor clusters. This rapid evolution may be driven by evolution in the dynamics of galaxy cluster cores. Results from our spectroscopic studies of galaxies associated with quasars are consistent with this scenario, in that bright AGN are preferentially found in regions of lower velocity dispersion. Alternately, the evolution may be driven by formation of a dense intra-cluster medium (ICM). Galaxies close to quasars in rich cluster cores are much bluer (presumably gas rich) than galaxies in the cores of other rich clusters, in support of this model.

Ellingson, Erica↗

DOE OSTI2021

Dependence of Dust Formation on the Supernova Explosion and nuDust

Dust is ubiquitous in the interstellar medium, serving as both a source of information and headaches to astronomers, depending on who you ask. The out-flows of core collapse supernovae (CCSNe) serve as a factory for dust nucleation and are one of a few known sources of dust in the universe. From observations of local CCSNe such as 1987A and Cassiopeia A, we know that dust is abundant in CCSN ejecta prior to interacting with the ISM. Furthermore, the explosion energy, explosive engine, metallicity, and progenitor mass of the CCSN will all impact the subsequent dust formation history and composition. Observations of the supernova ejecta probe the detailed composition of the ejecta which, in turn, can be used probe the properties of the progenitor star and the process of the explosion

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1985

Protostars and planets II

Various papers on the formation of stars and planets are presented. The general topics addressed include: molecular clouds and star formation, young stellar objects and circumstellar disks, chemistry and grains in molecular clouds and the solar nebula, formation of giant planets, and models of the solar nebula and other planetary systems. Individual papers address: molecular cloud cores, physical conditions in isolated dark globules, rotation in dark clouds, and turbulence in molecular clouds. Also discussed are: fragmentation and hierarchical structure in the interstellar medium, formation of bound stellar clusters, ambient radiation field of young solar systems, and magnetic fields.

Black, D. C.↗

NASA NTRS2002

Star formation and the initial mass function

Supersonic turbulence fragments the interstellar medium into dense sheets, filaments, cores and large low density voids, thanks to a complex network of highly radioactive shocks. The turbulence is driven on the large scale predominantly by super novae. While on large scale the magnetic energy is in approximate equipartition with the kinetic energy of the turbulence, on the scale of a few pc the turbulent kinetic energy exceeds the magnetic energy.

supersonic turbulence IMF initial mass function↗

DOE OSTI2022

From Protein Design to the Energy Landscape of a Cold Unfolding Protein

Understanding protein folding is crucial for protein sciences. The conformational spaces and energy landscapes of cold (unfolded) protein states, as well as the associated transitions, are hardly explored. Furthermore, it is not known how structure relates to the cooperativity of cold transitions, if cold and heat unfolded states are thermodynamically similar, and if cold states play important roles for protein function. We created the cold unfolding 4-helix bundle DCUB1 with a de novo designed bipartite hydrophilic/hydrophobic core featuring a hydrogen bond network which extends across the bundle in order to study the relative importance of hydrophobic versus hydrophilic protein–water interactions for cold unfolding. Structural and thermodynamic characterization resulted in the discovery of a complex energy landscape for cold transitions, while the heat unfolded state is a random coil. Below ~0 °C, the core of DCUB1 disintegrates in a largely cooperative manner, while a near-native helical content is retained. The resulting cold core-unfolded state is compact and features extensive internal dynamics. Below -5 °C, two additional cold transitions are seen, that is, (i) the formation of a water-mediated, compact, and highly dynamic dimer, and (ii) the onset of cold helix unfolding decoupled from cold core unfolding. Our results suggest that cold unfolding is initiated by the intrusion of water into the hydrophilic core network and that cooperativity can be tuned by varying the number of core hydrogen bond networks. Protein design has proven to be invaluable to explore the energy landscapes of cold states and to robustly test related theories.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1993

Iron and molecular opacities and the evolution of Population I stars

Effects of recent opacity revisions on the evolution of Population I stars are explored over the range 1.5-60 solar masses. Opacity parameters considered include the angular momentum coupling scheme for iron, the relative iron abundance, the total metal abundance, and diatomic and triatomic molecular sources. Only the total metal abundance exerts an important control over the evolutionary tracks. Blue loops on the H-R diagram during core helium burning can be very sensitive to opacity, but only insofar as the simple formation or suppression of a blue loop is concerned. The blue loops are most robust for stellar masses around 10 solar masses. We confirm, from a comparison of stellar models with observational data, that the total metal abundance is close to solar and that convective core overshooting is likely to be very slight. The new models predict the existence of an iron convection zone in the envelope and a great widening of the main-sequence band in the H-R diagram at luminosities brighter than 100,000 solar luminosities.

Stothers, Richard B.↗

DOE OSTI2025

Black Hole Supernovae, Their Equation of State Dependence, and Ejecta Composition

Abstract Recent literature on core-collapse supernovae suggests that a black hole (BH) can form within ∼1 s of shock revival, while still culminating in a successful supernova. We refer to these as BH supernovae, as they are distinct from other BH formation channels in both timescale and impact on the explosion. We simulate these events self-consistently from core collapse until 20–50 days after collapse using three axisymmetric models of a 60 M ⊙ zero-age main-sequence progenitor star and investigate how the composition of the ejecta is impacted by the BH formation. We employ Skyrme-type equations of state (EOSs) and vary the uncertain nucleonic effective mass, which affects the pressure inside the proto–neutron star through the thermal part of the EOS. This results in different BH formation times and explosion energies at BH formation, yielding final explosion energies between 0.06 and 0.72 × 10 51 erg with 21.8–23.3 M ⊙ of ejecta, of which 0–0.018 M ⊙ is 56 Ni. Compared to expectations from 1D simulations, we find more nuanced EOS dependences of the explosion dynamics, the mass of the BH remnant, and the elemental composition of the ejecta. We investigate why the explosions survive despite the massive overburden and link the shape of the diagnostic energy curve and character of the ejecta evolution to the progenitor structure.

Eggenberger Andersen, Oliver (ORCID:00000002966079↗

NASA NTRS1989

A two micron polarization survey toward dark clouds

A near infrared (2.2 micron) polarization survey of about 190 sources was conducted toward nearby dark clouds. The sample includes both background field stars and embedded young stellar objects. The aim is to determine the magnetic field structure in the densest regions of the dark clouds and study the role of magnetic fields in various phases of star formation processes, and to study the grain alignment efficiency in the dark cloud cores. From the polarization of background field stars and intrinsically unpolarized embedded sources, the magnetic field structure was determined in these clouds. From the intrinsic polarization of young stellar objects, the spatial distribution was determined of circumstellar dust around young stars. Combining the perpendicularity between the disks and magnetic fields with perpendicularity between the cloud elongation and magnetic fields, it is concluded that the magnetic fields might have dominated nearly all aspects of cloud dynamics, from the initial collapse of the clouds right through to the formation of disks/tori around young stars in these low to intermediate mass star forming clouds of the Taurus, Ophiuchus, and Perseus.

Tamura, M.↗

DOE OSTI2021

Biogeochemistry of Pond B (Savannah River Site, South Carolina, USA): Water column and Sediments

Pond B at Savannah River Site (SRS, South Carolina) is a monomictic reservoir that received SRS R reactor cooling water from 1961–1964. Previous studies conducted between the 1980s–1990s on the water column and sediments of Pond B measured trace amounts of Pu (33 MBq 238Pu and 430 MBq 239,240Pu), 241Am, and 137Cs. Since then, the pond has been relatively isolated and the radionuclide concentrations have not been monitored over time. Herein, about 30 years after the last publication on Pond B, we are re-evaluating the geochemistry and radionuclide distribution within Pond B at five locations along a horizontal transect from the inlet to outlet. In addition, we are conducting the first analysis of the microbial community composition. This data package consists of water column measurements (1) using a multi-probe sonde, (2) plutonium isotopes and total concentrations, (3) total organic/inorganic carbon concentrations, (4) trace metals and major ions concentrations, and (6) microbial community composition. Sediment measurements include (1) plutonium isotopes and total concentrations and (2) microbial community composition.For sediment core and porewater, please see other Pond B data package (ess-dive-60d2352a4495472-20200615T203925174).The data in this package will be submitted for peer review in 2023.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Formation, early evolution, and gravitational stability of protoplanetary disks

The formation, viscous evolution, and gravitational stability of protoplanetary disks are investigated. The formation process is parameterized by the angular velocity of the molecular cloud core omega, while the viscous evolution is parameterized by the viscosity parameter alpha in the disk; in this study we consider a range of (0.4-6) x 10(exp -14)/s for omega and from 10(exp -5) to 10(exp -1) for alpha. The axisymmetric gravitational stabilities of the disks are checked using Toomre's criterion. The resulting disk surface temperature distribution, (d log T(sub s)/d log R) approximately = -0.6 (R is the cylindrical radius), can be attributed to two heating sources: the viscous heating dominant in the inner disk region, and the accretion shock heating dominant in the outer disk region. This surface temperature distribution matches that observed in many disks around young stellar objects. During the infall stage, disks with alpha less than 10(exp -1.5) become gravitationally unstable independent of omega. The gravitational instabilities occur at radii ranging from 5 to 40 AU. The ratio of the disk mass to the central star mass ranges from 0.2 to 0.5 at the times of instability, about 4 x 10(exp -5) x (omega/10(exp -14)/s)(exp -0.67) yr. Most disks with low alpha and high omega become gravitationally unstable during their formation phase.

Nakamoto, Taishi↗

DOE OSTI2023

Black Hole Formation Accompanied by the Supernova Explosion of a 40 M ⊙ Progenitor Star

Abstract We have simulated the collapse and evolution of the core of a solar-metallicity 40 M ⊙ star and find that it explodes vigorously by the neutrino mechanism, despite its very high “compactness.” Within ∼1.5 s of explosion, a black hole forms. The explosion is very asymmetrical and has a total explosion energy of ∼1.6 × 10 51 erg. At black hole formation, its baryon mass is ∼2.434 M ⊙ and gravitational mass is 2.286 M ⊙ . Seven seconds after black hole formation, an additional ∼0.2 M ⊙ is accreted, leaving a black hole baryon mass of ∼2.63 M ⊙ . A disk forms around the proto−neutron star, from which a pair of neutrino-driven jets emanates. These jets accelerate some of the matter up to speeds of ∼45,000 km s −1 and contain matter with entropies of ∼50. The large spatial asymmetry in the explosion results in a residual black hole recoil speed of ∼1000 km s −1 . This novel black hole formation channel now joins the other black hole formation channel between ∼12 and ∼15 M ⊙ discovered previously and implies that the black hole/neutron star birth ratio for solar-metallicity stars could be ∼20%. However, one channel leaves black holes in perhaps the ∼5–15 M ⊙ range with low kick speeds, while the other leaves black holes in perhaps the ∼2.5–3.0 M ⊙ mass range with high kick speeds. However, even ∼8.8 s after core bounce the newly formed black hole is still accreting at a rate of ∼2 × 10 −2 M ⊙ s −1 , and whether the black hole eventually achieves a significantly larger mass over time is yet to be determined.

Astronomy & Astrophysics↗

DOE OSTI2022

NO Coupling at Copper to cis -Hyponitrite: N 2 O Formation via Protonation and H-Atom Transfer

Copper nitrite reductases (CuNIRs) convert NO 2 – to NO as well as NO to N 2 O under high NO flux at a mononuclear type 2 Cu center. While model complexes illustrate N–N coupling from NO that results in symmetric trans-hyponitrite [Cu II ]– ONNO–[Cu II ] complexes, in this work we report NO assembly at a single Cu site in the presence of an external reductant Cp* 2 M (M = Co, Fe) to give the first copper cis-hyponitrites [Cp* 2 M]{[Cu II ](κ 2 - O 2 N 2 )[Cu I ]}. Importantly, the κ 1 –N-bound [Cu I ] fragment may be easily removed by the addition of mild Lewis bases such as CNAr or pyridine to form the spectroscopically similar anion {[Cu II ](κ 2 -O 2 N 2 )} – . The addition of electrophiles such as H + to these anionic copper(II) cis-hyponitrites leads to N 2 O generation with the formation of the dicopper(II)-bis-μ-hydroxide [Cu II ] 2 (μ- OH) 2 . One-electron oxidation of the {[Cu II ](κ 2 -O 2 N 2 )} – core turns on H-atom transfer reactivity, enabling the oxidation of 9,10- dihydroanthracene to anthracene with concomitant formation of N 2 O and [Cu II ] 2 (μ-OH) 2 . These studies illustrate both the reductive coupling of NO at a single copper center and a way to harness the strong oxidizing power of nitric oxide via the neutral cis- hyponitrite [Cu](κ 2 -O 2 N 2 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Probing the Behavior of Composition‐Tunable Ultrathin PtNi Nanowires for CO Oxidation and Small‐Molecule Electrocatalytic Reactions

We have successfully synthesized ultrathin nanowires of pure Pt, Pt 99 Ni 1 , Pt 9 Ni 1 , and Pt 7 Ni 3 using a modified room-temperature soft-template method. Analysis of both methanol oxidation reaction (MOR) and ethanol oxidation reaction (EOR) results found that the Pt 7 Ni 3 samples yielded the best performance with specific activities of 0.36 and 0.34 mA/cm 2 respectively. Additionally, formic acid oxidation reaction (FAOR) tests noted that both Pt and PtNi nanowires oxidize small organic molecules (SOMs) via an indirect pathway. CO oxidation data suggests little measurable performance without any pre-reduction treatment; however, after annealing in H 2 , we detected significantly improved CO 2 formation for both Pt 9 Ni 1 and Pt 7 Ni 3 motifs. These observations highlight the importance of pre-treating these nanowires under a reducing atmosphere to enhance their performance for CO oxidation. To explain these findings, we collected extended x-ray adsorption fine structure (EXAFS) spectroscopy data, consistent with the presence of partial alloying with a tendency for Pt and Ni to segregate, thereby implying the formation of a Pt-rich shell coupled with a Ni-rich core. Here, we also observed that the degree of alloying within the nanowires increased after annealing in a reducing atmosphere, a finding deduced through analysis of the coordination numbers and calculations of Cowley's short range order parameters.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Soret diffusion: A possible cause of compositional heterogeneity within tektites

Although a terrestrial origin for tektites is well-established on geochemical evidence, the physical processes involved in tektite formation have been largely ignored by geochemists and petrologists. For example, two observations that potentially bear on the physics of their origin are the following: (1) The flange of an australite is often more heterogeneous than its core; and (2) microtektites are compositionally more diverse than tektites. The first observation contradicts the traditional view of flange formation since a second heating to super-liquidus temperatures during atmospheric re-entry should, by chemical diffusion and mixing, have tended to homogenize the melt as it flowed off the leading edge of the core to form the flange. Analyses of an australite flange have been performed by electron microprobe. The results of those analyses emphasize the magnitude of the heterogeneity, as well as the well-defined elemental correlations that may constrain the process responsible for it. The second observation that the bulk compositions of microtektites are more divers than the tektites within the same strewnfield is a well-known characteristic, for which no quantitative explanation has been offered. The current investigation has involved the analysis of 43 Australasian microtektites from the Wharton Basin by electron microprobe, as well as trace-element abundances on fifteen of these microtecktites by INAA.

Delano, J. W.↗

DOE OSTI2020

Electron Redistribution within the Nitrogenase Active Site FeMo-cofactor During Reductive Elimination of H2 to Achieve N=N Triple-Bond Activation

Nitrogen fixation by nitrogenase begins with accumulation of four reducing equivalents at the active-site FeMo-cofactor (FeMo-co), generating a state (denoted E4(4H)) with two [Fe-H-Fe] bridging hydrides. Recently, photolytic reductive elimination (re) of the E4(4H) hydrides showed that enzymatic re of E4(4H) hydride yields an H2-bound complex (E4(H2,2H)), in a process corresponding to a formal 2-electron reduction of the metal-ion core of FeMo-co. The resulting electron-density redistribution from Fe-H bonds to the metal ions themselves enables N2 to bind with concomitant H2 release, a process illuminated here by QM/MM molecular dynamics simulations. What is the nature of this redistribution? Although E4(H2,2H) hasn’t been trapped, cryogenic photolysis of E4(4H) provides a means to address this question. Photolysis of E4(4H) causes hydride-re with release of H2, generating doubly-reduced FeMo-co (denoted E4(2H)*), the extreme limit of the electron-density redistribution upon formation of E4(H2,2H). Here we examine the doubly-reduced FeMo-co core of the E4(2H)* limiting-state by 1H, 57Fe, and 95Mo ENDOR to illuminate the partial electron-density redistribution upon E4(H2,2H) formation during catalysis, complementing these results with corresponding DFT computations. Inferences from the E4(2H)* ENDOR results as extended by DFT computations include: (i) the Mo-site participates negligibly, and overall it is unlikely that Mo changes valency throughout the catalytic cycle; (ii) two distinctive E4(4H) 57Fe signals are suggested as associated with ‘anchors’ of one bridging hydride, two others with anchors of the second, with NBO-analysis identifying one anchor of each hydride as a major recipient of electrons released upon breaking Fe-H bonds.

Lukoyanov, Dmitriy↗

NASA NTRS1993

Planet formation

Models of planetary formation are developed using the present single example of a planetary system, supplemented by limited astrophysical observations of star-forming regions and circumstellar disks. The solar nebula theory and the planetesimal hypothesis are discussed. The latter is found to provide a viable theory of the growth of the terrestrial planets, the cores of the giant planets, and the smaller bodies present in the solar system. The formation of solid bodies of planetary size should be a common event, at least around young stars which do not have binary companions orbiting at planetary distances. Stochastic impacts of large bodies provide sufficient angular momentum to produce the obliquities of the planets. The masses and bulk compositions of the planets can be understood in a gross sense as resulting from planetary growth within a disk whose temperature and surface density decreased with distance from the growing sun.

Lissauer, Jack J.↗