Identification of Radiolytically-Active Thermal Transition Phases in Boehmite
Abstract not provided
Huestis, Patricia L.↗
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From Three-Dimensional Clathrates to Two-Dimensional Zintl Phases AMSb 2 (A = Rb, Cs; M = Ga, In) Composed of Pentagonal M–Sb Rings
Three new antimonide Zintl phases, RbGaSb 2 , CsGaSb 2 , and CsInSb 2 , were discovered during exploration of corresponding A–M–Sb (A = Rb, Cs; M = Ga, In) ternary systems while searching for new clathrates. The AGaSb 2 phases crystallize in the tetragonal space group P4 2 /nmc (No. 137) in the LiBS 2 structure type, while CsInSb 2 crystallizes in lower symmetry in the orthorhombic space group Cmce (No. 64) in the KGaSb 2 structure type with additional disorder of one of the Cs sites. The crystal structures of all three reported AMSb 2 compounds are composed of two-dimensional [MSb 2 ] – tetrahedral layers separated by Rb + or Cs + cations. [MSb 2 ] – layers are built from fused M–Sb pentagons and hexagons, which are also the main structural units for A 8 M 27 Sb 19 clathrate cages. The semiconductor nature of AMSb 2 was suggested by band structure calculations and confirmed by transport property characterization. CsGaSb 2 is a rare example of an n-type pnictide Zintl phase. Finally, all reported compounds exhibit low thermal conductivity typical for complex antimonides of heavy elements.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping
Non-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly) polarized light allows one to effectively introduce a complex-valued time-dependent Hamiltonian, which offers a new path for control or exploration through the introduction of Berry forces. Here, we investigate several inexpensive semiclassical approaches for modeling such nonadiabatic dynamics in the presence of a time-dependent complex-valued Hamiltonian, beginning with a straightforward instantaneous adiabatic fewest-switches surface hopping (IA-FSSH) approach (where the electronic states depend on position and time), continuing to a standard Floquet fewest switches surface hopping (F-FSSH) approach (where the electronic states depend on position and frequency), and ending with an exotic Floquet phase-space surface hopping (F-PSSH) approach (wherethe electronic states depend on position, frequency, and momentum). Using a set of model systems with time-dependent complex-valued Hamiltonians, we show that the Floquet phase- space adiabats are the optimal choice of basis as far as accounting for Berry phase effects and delivering accuracy. Furthermore, the F-PSSH algorithm sets the stage for modeling nonadiabatic dynamics under strong externally pumped circular polarization in the future.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effects of Cloud Liquid-Phase Microphysical Processes in Mixed-Phase Cumuli Over the Tibetan Plateau
Numerical simulations often overpredict precipitation over the Tibetan Plateau (TP). To examine the factors causing precipitation overprediction, different parameterizations of liquid-phase microphysical processes (accretion, autoconversion, and entrainment-mixing) are implemented into the Morrison microphysics scheme to simulate a TP precipitation event in summer with the Weather Research and Forecasting (WRF) model. The general spatial distribution and temporal trend of precipitation are captured by all simulations, but the precipitation rate is overpredicted. The results from sensitivity experiments suggest that compared to other examined liquid-phase processes, the accretion process is more important in precipitation simulation over the TP region. Further investigation with the Heidke skill scores reveals that accretion parameterization that takes into account the raindrop size produces the most accurate results in terms of the total surface precipitation. This parameterization suppresses spurious accretion and does not produce liquid-phase precipitation until cloud droplets are big enough. Here, it is also confirmed that increasing the model resolution can reduce precipitation overprediction. Results from the case study are confirmed by the use of a one-month simulation.
54 ENVIRONMENTAL SCIENCES↗
Experimental Constraints on Solid Nitride Phases in Rocky Mantles of Reduced Planets and Implications for Observable Atmosphere Compositions
Abstract Astronomical surveys have discovered thousands of transiting exoplanets, revealing that rocky planets are common in the galaxy. A planet's interior chemistry is frequently inferred by average density, described by mass‐radius (M‐R) relationships. However, M‐R relationships give rise to non‐unique interpretations of a planet's interior composition, an issue that limits our ability to characterize far‐away worlds. We present experimental and density functional theoretical results addressing the influence of an ultra‐reducing (oxygen‐poor) interior chemistry on rocky mantle phases and discuss the possible implications for atmospheric observables. We show that silicon carbide (SiC) and molecular nitrogen (N 2 ) react to form solid silicon nitride (γ‐Si 3 N 4 ) at high pressures and high temperatures in a laser‐heated diamond‐anvil cell, consistent with ab initio computations. Si 3 N 4 remains stable under extreme conditions and when quenched to ambient conditions. As SiC is a common compound found under very reducing conditions, these results indicate that nitrogen may form solid phases in an oxygen‐poor rocky planet. If, by sequestering nitrogen in a planet's mantle, the distribution of nitrogen between a planet's interior and atmosphere is altered (i.e., a nitrogen‐rich mantle and nitrogen‐poor atmosphere), these results indicate that there may be atmospheric observables connected to the mantle‐redox state of a rocky planet besides the oxygen‐containing phases ubiquitous in exoplanet literature.
Daviau, Kierstin↗
Synthesis and Stability of an Eight‐Coordinated Fe 3 O 4 High‐Pressure Phase: Implications for the Mantle Structure of Super‐Earths
Abstract Super‐Earths ranging up to 10 Earth masses (M E ) with Earth‐like density are common among the observed exoplanets thus far, but their measured masses and radii do not uniquely elucidate their internal structure. Exploring the phase transitions in the Mg‐silicates that define the mantle‐structure of super‐Earths is critical to characterizing their interiors, yet the relevant terapascal conditions are experimentally challenging for direct structural analysis. Here we investigated the crystal chemistry of Fe 3 O 4 as a low‐pressure analog to Mg 2 SiO 4 between 45–115 GPa and up to 3000 K using powder and single crystal X‐ray diffraction in the laser‐heated diamond anvil cell. Between 60–115 GPa and above 2000 K, Fe 3 O 4 adopts an 8‐fold coordinated Th 3 P 4 ‐type structure ( I ‐43d, Z = 4) with disordered Fe 2+ and Fe 3+ into one metal site. This Fe‐oxide phase is isostructural with that predicted for Mg 2 SiO 4 above 500 GPa in super‐Earth mantles and suggests that Mg 2 SiO 4 can incorporate both ferric and ferrous iron at these conditions. The pressure‐volume behavior observed in this 8‐fold coordinated Fe 3 O 4 indicates a maximum 4% density increase across the 6‐ to 8‐fold coordination transition in the analog Mg‐silicate. Reassessment of the FeO—Fe 3 O 4 fugacity buffer considering the Fe 3 O 4 phase relationships identified in this study reveals that increasing pressure and temperature to 120 GPa and 3000 K in Earth and planetary mantles drives iron toward oxidation.
Zurkowski, C. C.↗
Integrative Quantitative-Phase and Airy Light-Sheet Imaging
Light-sheet microscopy enables considerable speed and phototoxicity gains, while quantitative-phase imaging confers label-free organelle recognition and metabolic information that are inaccessible by conventional methods. We report the fusion of these two modalities onto a standard inverted microscope that retains compatibility with microfluidics. We describe the utilization of an accelerating Airy-beam light-sheet yielding identical imaging areas with interferometry, and an application in unmasking the effects of cellular noise on metabolic compartmentalization.
Biological sciences, Biological techniques, Micros↗
Single-phase catalysis for reductive etherification of diesel bioblendstocks
We developed a single-phase Pd/NbOPO 4 catalyst for reductive etherification that displays high catalytic activity, product selectivity, and regeneration stability.
Hafenstine, Glenn R.↗
Cubic and hexagonal boron nitride phases and phase boundaries
We used temperature-dependent spark plasma sintering to induce phase transformations of metastable 3D c-BN to mixed-phase 3D/2D c-BN/h-BN and ultimately to the stable 2D h-BN phase at high temperature, useful for extreme-temperature technology.
Materials Science↗
Direct observation of the hcp-bcc phase transition and melting along the principal Hugoniot of Mg
Abstract not provided
Beason, M. T.↗
A Unified Off-Board Charger for Three-Phase Inductive and Single-Phase Conductive EV Charging
This paper presents a unified off-board charger integrating a three-phase inductive power transfer (IPT) system and a single-phase conductive (plug-in) charger for electric vehicles (EVs). The proposed charger shares a high-frequency inverter and an integrated magnetic structure that enables three operating modes: conductive charging, inductive charging, and simultaneous charging. The transmitter coils for the three-phase IPT and the high-frequency transformer windings for the conductive charger are arranged on a common ferrite pad while maintaining magnetic decoupling between the two power transfer paths. The proposed unified architecture effectively increases charger utilization and power density without a proportional increase in cost, weight, or volume. Finite-element analysis using Ansys Maxwell confirms negligible coupling between the inductive and conductive coils, and the extracted parameters are employed in PLECS simulations to verify the independent operation of each charging mode.
Jo, Cheolhui [ORNL] (ORCID:0000000322692434)↗
Single-shot, phase-diversity phase retrieval for high-energy beam focal-spot diagnostics
A single-shot, phase-diversity phase-retrieval method is demonstrated for directly characterizing the on-target focal spot at kilojoule energy in the OMEGA 60-beam laser. A 2D holographic grating that introduces diversity focal spots is installed in an existing on-target focal-spot diagnostic to obtain a single-shot diversity focal-spot image. A nonlinear optimization phase-retrieval algorithm with four diversity focal spots is employed to determine modal coefficients for the incident wavefront. The agreement between the measured and calculated focal spots is excellent. Furthermore, this approach can be easily adapted for other high-energy focal-spot diagnostics.
47 OTHER INSTRUMENTATION↗
Midwestern Regional Carbon Sequestration Partnership (MRCSP) Phase III (Development Phase) (Final Report)
The Midwest Regional Carbon Sequestration Partnership (MRCSP) was founded in 2003 as part of the U.S. Department of Energy’s (DOE’s) Regional Carbon Sequestration Partnership (RCSP) Initiative. The public/private consortium, funded through the MRCSP, brings together nearly 40 industry partners in 10 contiguous states in Mid-West and North-East regions. Battelle, as the project lead, oversees research & development, operations, and coordinates activities among various partners. Since its founding, MRCSP has made significant progress towards advancing CCS and CCUS technologies for participating states in the region. Between 2008 to 2020, Phase III of the MRCSP program focused on the development of large-scale injection tests. This report is part of a series of topical reports prepared under the MRCSP Phase III. The MRCSP Final Technical Report summarizes the research conducted while monitoring large-scale injection tests at a CO 2 -EOR facility in Northern Michigan. The project successfully injected more than one million metric tons of CO 2 into depleted oil fields in the Northern Niagaran Pinnacle Reef Trend (NNPRT) for enhanced oil recovery (EOR). These commercial-scale tests provided valuable real-world knowledge that has been used to refine technologies and methods, reduce uncertainties, and demonstrate safety and effectiveness of CCUS technologies to increase public acceptance. The Final Technical Report provides an overview of Phase III efforts including advancing the understanding of the regional geology, storage capacities, deployment of many monitoring and modeling techniques and its efficacy, and technical demonstration of large-scale CO 2 injection, containment, and associated storage in the NNPRT region. Specific topical reports on the subjects covered in the Final Technical Report are also available through EDX/OSTI.
01 COAL, LIGNITE, AND PEAT↗
Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6
This report summarizes the data collected on two test matrices of low-activity waste (LAW) glass compositions intended to expand the composition-property database: Low-Activity Waste (LAW) Phase 5: Expansion of LAW Glass Composition Boundaries and LAW Phase 6: High PCT and VHT Response Glass Matrix. Both matrix glass compositions were statistically designed to expand the LAW glass composition region. The analyses performed on these glasses include chemical composition (for target compositional verification), density, viscosity, electrical conductivity, crystal fraction, container centerline cooling with crystal identification, the product consistency test (PCT) response, the vapor hydration test (VHT) response, and sulfur solubility. Because of the slightly different scope of the two matrices, not all methods were applied to both matrices. Specifically, the following measurements were taken only on the LAW Phase 5: Expansion of LAW Glass Composition Boundaries glasses: crystal fraction as a function of temperature, density (ρ), viscosity (η), and electrical conductivity (EC, e). Combined, these data contribute a significant amount, 51 glasses, to the database for high LAW loaded enhanced waste glasses. Most of these data are focused near the boundaries of acceptable PCT and VHT responses, where prediction uncertainties are most impactful.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Phase locked phase modulator including a voltage controlled oscillator Patent
Phase locked phase modulation system with voltage controlled oscillator for final phase linearity
Sivley, J. B.↗
Space station MSFC-DPD-235/DR no. MA-05 phase C/D program development plan. Volume 2: Phase C/D, programmatic requirements
The design plan requirements define the design implementation and control requirements for Phase C/D of the Modular Space Station Project and specifically address the Initial Space Station phase of the Space Station Program (modular). It is based primarily on the specific objective of translating the requirements of the Space Station Program, Project, Interface, and Support Requirements and preliminary contract end x item specifications into detail design of the operational systems which comprise the initial space station. This document is designed to guide aerospace contractors in the planning and bidding for Phase C/D.
Source record↗
Phased array antenna matching: Simulation and optimization of a planar phased array of circular waveguide elements
A computerized simulation of a planar phased array of circular waveguide elements is reported using mutual coupling and wide angle impedance matching in phased arrays. Special emphasis is given to circular polarization. The aforementioned computer program has as variable inputs: frequency, polarization, grid geometry, element size, dielectric waveguide fill, dielectric plugs in the waveguide for impedance matching, and dielectric sheets covering the array surface for the purpose of wide angle impedance matching. Parameter combinations are found which produce reflection peaks interior to grating lobes, while dielectric cover sheets are successfully employed to extend the usable scan range of a phased array. The most exciting results came from the application of computer aided optimization techniques to the design of this type of array.
Dudgeon, J. E.↗