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DOE OSTI2020

Skyrmion pinball and directed motion on obstacle arrays

Abstract We examine skyrmions interacting with a square array of obstacles under ac drives applied in one or two directions. For a single direction of ac driving, we find that the Magnus force in conjunction with the obstacle interactions can create elliptical skyrmion orbits of increasing size, leading to localized phases, chaotic phases, and translating or ratcheting orbits. Under two ac drives that are out of phase by 90° and applied in two directions, the skyrmions form localized commensurate orbits that encircle an integer number of obstacles, similar to the electron pinball effect observed for electrons in antidot lattices. As a function of ac amplitude, Magnus force strength, and obstacle size, we find that chaotic scattering regimes and directed motion can emerge even in the absence of asymmetry in the substrate. The directed motion follows different symmetry axes of the periodic substrate, and we observe a variety of reversed ratchet effects. The Magnus force in the skyrmion system produces a significantly larger number of directed motion regimes than are exhibited by overdamped systems. We discuss how these results could be used to move skyrmions in a controlled way for possible applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Fast-rising blue optical transients and AT2018cow following electron-capture collapse of merged white dwarfs

We suggest that fast-rising blue optical transients (FBOTs) and the brightest event of the class, AT2018cow, result from an electron-capture collapse to a neutron star following the merger of a massive ONeMg white dwarf (WD) with another WD. Two distinct evolutionary channels lead to the disruption of the less-massive WD during the merger and the formation of a shell-burning non-degenerate star incorporating the ONeMg core. During the shell-burning stage, a large fraction of the envelope is lost to the wind, while mass and angular momentum are added to the core. As a result, the electron-capture collapse occurs with a small envelope mass, after ~10 2 –10 4 yr. During the formation of a neutron star, as little as |${\sim } 10^{-2} \, \mathrm{M}_\odot$| of the material is ejected at the bounce-off with mildly relativistic velocities and total energy of about a few 10 50 erg. This ejecta becomes optically thin on a time-scale of days – this is the FBOT. During the collapse, the neutron star is spun up and the magnetic field is amplified. The ensuing fast magnetically dominated relativistic wind from the newly formed neutron star shocks against the ejecta, and later against the wind. The radiation-dominated forward shock produces the long-lasting optical afterglow, while the termination shock of the relativistic wind produces the high-energy emission in a manner similar to pulsar wind nebulae. If the secondary WD was of the DA type, the wind will likely have |${\sim } 10^{-4} \, \mathrm{M}_\odot$| of hydrogen; this explains the appearance of hydrogen late in the afterglow spectrum. The model explains many of the puzzling properties of FBOTs/AT2018cow: host galaxies, a fast and light anisotropic ejecta producing a bright optical peak, afterglow high-energy emission of similar luminosity to the optical, and late infrared features.

Astronomy & Astrophysics↗

DOE OSTI2022

Generalized Lapse Rate Formulas for Use in Entraining CAPE Calculations

Abstract Common assumptions in temperature lapse rate formulas for lifted air parcels include neglecting mixing, hydrostatic balance, the removal of all condensate once it forms (pseudoadiabatic), and/or the retention of all condensate within the parcel (adiabatic). These formulas are commonly derived from the conservation of entropy, which leads to errors when nonequilibrium mixed-phase condensate is present. To evaluate these assumptions, a new general lapse rate formula is derived from an expression for energy conservation, rather than entropy conservation. This new formula incorporates mixing of the parcel with its surroundings, relaxes the hydrostatic assumption, allows for nonequilibrium mixed-phase condensate, and can be formulated for pseudoadiabatic or adiabatic ascent. The new formula is shown to exactly conserve entropy for reversible ascent. Predictions by the new formula are compared to that of older and less general formulas. The errors in previous formulas arise from the assumption of hydrostatic balance, which results in considerable warm biases due to the neglect of the energy sink from buoyancy. Predictions of ascent with entrainment using the new formula are then compared to parcel properties along trajectories in large eddy simulations. Simulated parcel properties are better predicted by the formula using a diluted analogy to adiabatic ascent, wherein condensate is diluted at the same rate as other parcel properties, than by the diluted analogy to pseudoadiabatic ascent, wherein all condensate is removed. These results suggest that CAPE should be computed with adiabatic, rather than pseudoadiabatic, parcel ascent.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Decreased Electron Transfer between Cr(VI) and AH 2 DS in the Presence of Goethite

9,10‐Anthraquinone‐2,6‐disulfonic acid (AQDS) is commonly used as a model species to examine the influence of quinones on different biogeochemical cycles. The reduced form of this quinone, AH 2 DS, can donate electrons to the toxic metal species Cr(VI), leading to the precipitation of less soluble Cr(III) phases. Due to the environmental abundance of Fe(III) (oxyhydr)oxides, such as goethite (α‐FeOOH), it is important to study the role of these mineral phases on the electron transfer reaction between AH 2 DS and Cr(VI). In this study, this electron transfer reaction is examined in the presence and absence of goethite at three different ratios of AH 2 DS/Cr(VI). Ultraviolet‐visible spectroscopy is used to qualitatively assess the oxidation state of AQDS during reactions with goethite. Iron K‐edge and Cr K‐edge X‐ray absorption spectroscopy are used to examine the role of goethite in electron transfer and identify Cr(III) phases that form. Goethite inhibits the extent of Cr(VI) reduction to Cr(III), most notably at the highest ratio of AH 2 DS/Cr(VI) investigated. Production of semiquinone radical species may limit electron transfer and decrease the yields of Fe(II) and Cr(III), both in the presence and absence of goethite. Understanding abiotic electron transfer reactions that occur in systems with multiple redox active species is important to determine the contribution of abiotic redox reactions to Fe biogeochemical cycling in natural soils. Core Ideas Goethite inhibits the reduction of Cr(VI) to Cr(III) in the presence of AH 2 DS. Semiquinone radical production probably leads to a decrease in reducing equivalents. X‐ray absorption spectroscopy shows no Fe x Cr x (OH) 3 phases form in Cr(VI) reduction.

Tomaszewski, Elizabeth J.↗

DOE OSTI2024

Mercury’s Chaotic Secular Evolution as a Subdiffusive Process

Abstract Mercury’s orbit can destabilize, generally resulting in a collision with either Venus or the Sun. Chaotic evolution can causeg 1 to decrease to the approximately constant value ofg 5 and create a resonance. Previous work has approximated the variation ing 1 as stochastic diffusion, which leads to a phenomological model that can reproduce the Mercury instability statistics of secular andN-body models on timescales longer than 10 Gyr. Here we show that the diffusive model significantly underpredicts the Mercury instability probability on timescales less than 5 Gyr, the remaining lifespan of the solar system. This is becauseg 1 exhibits larger variations on short timescales than the diffusive model would suggest. To better model the variations on short timescales, we build a new subdiffusive phenomological model forg 1 . Subdiffusion is similar to diffusion but exhibits larger displacements on short timescales and smaller displacements on long timescales. We choose model parameters based on the behavior of theg 1 trajectories in theN-body simulations, leading to a tuned model that can reproduce Mercury instability statistics from 1–40 Gyr. This work motivates fundamental questions in solar system dynamics: why does subdiffusion better approximate the variation ing 1 than standard diffusion? Why is there an upper bound ong 1 , but not a lower bound that would prevent it from reachingg 5 ?

Astronomy & Astrophysics↗

NASA NTRSDate not supplied

Creating Formal Characterizations of Routine Contingency Management in Commercial Aviation

The identification, modelling, and analysis of root causes of accidents and incidents dominate conventional safety management approaches. However, the effect of humans’ safety-producing behavior on the overall resilience of the system is often neglected. Additionally, emerging aviation markets are giving rise to concepts of operation, such as urban air mobility and optionally piloted air cargo operations, that are leading to a shift in locus of control between humans and automation. Without an understanding of the human contribution to safety, it is difficult to assess the effects of these novel role allocations on overall system safety. In this work, safety-producing behaviors are identified and abstracted into resilient performance strategies. Production rules that encapsulate these strategies are then generated and classified in the Soar cognitive architecture. The strategies are then applied to a remotely-operated air cargo example to demonstrate how safe learning is facilitated. The learned rules and strategies are then formally verified.

Safety Critical Systems↗

DOE OSTI2018

Influence of temperature on the lattice misfit and elastic moduli of a Ni based single crystal superalloy with high volume fraction of γ′ phase

Highlights: • The variation of the lattice misfit with temperature in a Ni based single-crystal superalloy with high volume fraction of γ' phase was determined by high-temperature X-ray diffraction (HT-XRD) technique at temperatures between 25 °C and 1200 °C. • When the temperature was higher than 1100 °C, the γ' phase obviously dissolved, leading to a lower content of Mo and Re in the γ phase, and then resulted in a smaller absolute value of the lattice misfit. • The contribution of dissolution of γ′ phase to the reduction of the misfit increased with rising temperature and reached 29.5% at 1200 °C. • When the temperature exceeded 1100 °C, the difference of elastic moduli of γ and γ′ phases increased with rising temperature was attributed to the elastic modulus of γ phase decreased significantly. - Abstract: The variation of the lattice parameter with temperature in a Ni based single-crystal superalloy with high volume fraction of γ′ phase IC32 was determined by high-temperature X-ray diffraction (HT-XRD) technique at temperatures between 25 °C and 1200 °C. The effects of the temperature, especially the ultra-high temperature (beyond 1100 °C), on lattice misfit, elastic moduli, γ′ volume fraction and composition of γ, γ′ phases were investigated in this study. The results show that the absolute value of lattice misfit first increased and then decreased with increasing temperature and reached the maximum of 0.53% at 1100 °C. When the temperature was higher than 1100 °C, the γ′ precipitate obviously dissolved, leading to a lower content of Mo and Re in the γ phase, and then resulted in a smaller absolute value of lattice misfit. The contribution of dissolution of γ′ phase to the reduction of the misfit increased with rising temperature and reached 29.5% at 1200 °C. Moreover, when the temperature was above 1100 °C, the elastic moduli of the γ phase and alloy decreased significantly, while this phenomenon was not observed in the γ′ phase.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tetrahedral Tilting and Lithium‐Ion Transport in Halide Argyrodites Prepared by Rapid, Microwave‐Assisted Synthesis

Abstract This study demonstrates a rapid, dry, microwave‐assisted (MW) synthesis method that enables preparation of halide argyrodites ( , , ) in less than 20 min. The structures and ion transport properties of the resulting materials are compared with those synthesized by conventional solid‐state synthesis methods. The microwave‐assisted method leads to increased site disorder and elevated Arrhenius prefactors (), which lead to an order of magnitude improvement in the 30 ionic conductivity of MW‐. X‐ray pair distribution function analysis (XPDF) reveals significant rotational disorder of the units, which is impacted by the synthesis method, choice of halide, and presence of / site disorder. These rotational displacements are strongly correlated with ion transport, specifically and entropy of migration (). Overall, this study demonstrates a rapid synthesis route for preparing high‐quality halide argyrodite solid‐state electrolytes in less than 20 min, and further unravels atomistic insights into the interplay of structural disorder, rotational dynamics, and ion transport mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Enhanced Stability of Li Metal Anodes by Synergetic Control of Nucleation and the Solid Electrolyte Interphase

Use of a protective coating on a lithium (Li) metal anode (LMA) is an effective approach to enhance its coulombic efficiency and cycling stability. Here we report a facile approach to produce uniform silver (Ag) nanoparticle-decorated LMAs for high-performance Li metal batteries (LMBs). This effective treatment can lead to well controlled nucleation and the formation of a stable solid electrolyte interphase (SEI). Ag nanoparticles embedded in the surface of Li anodes induced uniform Li plating/stripping morphologies with reduced overpotential. More importantly, cross-linked lithium fluoride (LiF) networks formed during Ag+ reduction enabled a highly stable SEI layer. Based on the Ag-LiF decorated anodes, LMBs with LiNi1/3Mn1/3Co1/3O2 cathode (~1.8 mAh cm-2) can retain >80% capacity over 500 cycles. The similar results were also obtained when the same approach was applied to the design of stable sodium (Na) anodes. These results indicate that synergetic control of the nucleation and SEI is an efficient approach to stabilize rechargeable metal batteries.

anode↗

DOE OSTI2022

Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex

Abstract Magnetoelectric coupling is achieved near room temperature in a spin crossover Fe II molecule‐based compound, [Fe(1bpp) 2 ](BF 4 ) 2 . Large atomic displacements resulting from Jahn–Teller distortions induce a change in the molecule dipole moment when switching between high‐spin and low‐spin states leading to a step‐wise change in the electric polarization and dielectric constant. For temperatures in the region of bistability, the changes in magnetic and electrical properties are induced with a remarkably low magnetic field of 3 T. This result represents a successful expansion of magnetoelectric spin crossovers towards ambient conditions. Moreover, the observed 0.3–0.4 mC m −2 changes in the H ‐induced electric polarization suggest that the high strength of the coupling obtained via this route is accessible not just at cryogenic temperatures but also near room temperature, a feature that is especially appealing in the light of practical applications.

Owczarek, Magdalena↗

DOE OSTI2022

Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Identification of robust microsatellite markers for wild pig fecal DNA

ABSTRACT Collection of fecal samples for use in a genetic capture‐mark‐recapture framework has become popular as a noninvasive method of monitoring wildlife populations. A major caveat to this process, however, is that fecal samples often yield low quality DNA that is prone to genotyping errors, potentially leading to biases in population parameter estimation. Therefore, considerable care is required to identify robust genetic markers, especially in hot or humid conditions that may accelerate DNA degradation. We identified microsatellite loci in wild pig ( Sus scrofa ) fecal samples that were robust and informative within warm, humid ecosystems. To examine how degradation affected genotyping success, we sampled pig feces across 5 days and calculated how the number of quantitative polymerase chain reaction (qPCR) cycles required to reach the fluorescent threshold ( C t ) changed over time. We identified 17 microsatellite loci that had high polymorphism and amplification success and low genotyping error rates (0–0.050 per locus). In the degradation experiment, C t increased over the 5 days, but in the absence of rain, the majority of samples produced accurate genotypes after 5 days (2,211/2,550 genotypes). Based on the high amplification success and low error rates, even after 5 days of exposure to warm, humid conditions, these loci are useful for estimating population parameters in pig fecal samples. © 2016 The Wildlife Society.

Kierepka, Elizabeth M.↗

DOE OSTI2018

Effect of microstructure on exfoliation corrosion resistance in an Al-Zn-Mg alloy

Highlights: • A quantitative method was proposed to characterize EXCO resistance. • The EXCO product lead to strain in ND and elongation in RD on nearby grains. • Recrystallized grains are more susceptible to EXCO than fibrous grains. • High fraction of high-angle grain boundaries reduces EXCO resistance. • High coverage ratio of η phases on high-angle grain boundaries reduces EXCO resistance. - Abstract: In this work, the effect of microstructure on exfoliation corrosion (EXCO) resistance in an Al-Zn-Mg alloy were investigated using standard EXCO test, together with detailed microstructural examinations mainly by scanning electron microscopy (SEM) and high-angle annular detector dark-field scanning transmission electron microscopy (HAADF-STEM). An EXCO product model was built based on morphologies of EXCO product on longitudinal section and cross section for further measurement and analysis. A quantitative characterization of EXCO resistance by measuring average thickness of EXCO product was conducted, showing average results of 6.94 μm, 10.21 μm and 18.14 μm, which are corresponding to EXCO ratings of P, EA and EB under ASTM G34 standard, respectively. It was concluded that recrystallization, high fraction of high-angle grain boundaries (HAGBs) and high coverage ratio of η phases on HAGBs reduced EXCO resistance.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Ni(OH){sub 2} nanoflakes electrodeposited on Ni foam-supported vertically oriented graphene nanosheets for application in asymmetric supercapacitors

Highlights: • Ni(OH){sub 2}/vertically oriented graphene nanosheets (V-GNs) was prepared. • Ni(OH){sub 2}/V-GNs had enhanced specific capacitance, cycling reversibility and stability. • Performance of Ni(OH){sub 2}/GNs/NF-AC asymmetric supercapacitor was studied. - Abstract: Binderless Ni(OH){sub 2} nanoflakes grown on Ni foam (NF)-supported vertically oriented graphene nanosheets (V-GNs) has been fabricated as a positive electrode material for asymmetric supercapacitor (ASC), coupled with activated carbon (AC) as a counter electrode material. The introduction of V-GNs leads to dense growth of nanocrystalline β-Ni(OH){sub 2} that is confirmed by X-ray diffraction, transmission electron microscopic and scanning electron microscopic analyses. The electrochemical performances of the Ni(OH){sub 2}/GNs/NF electrode are characterized by cyclic voltammetry and charge–discharge tests, which exhibit high specific capacitance of 2215 F g{sup −1} at a scan current density of 2.3 A g{sup −1}, enhanced cycling stability and high rate capability. The Ni(OH){sub 2}/GNs/NF-AC-based ASC can achieve a cell voltage of 1.4 V and a specific energy density of 11.11 Wh kg{sup −1} at 0.5 mA cm{sup −2} with a nearly 100% coulombic efficiency at room temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Quantification and probabilistic modeling of CRT obsolescence for the State of Delaware

Highlights: • We modeled the obsolescence of cathode ray tube devices in the State of Delaware. • 411,654 CRT units or ∼16,500 metric tons have been recycled in Delaware since 2002. • The peak of the CRT obsolescence in Delaware passed by 2012. • The Delaware average CRT recycling rate between 2002 and 13 was approximately 27.5%. • CRTs will continue to infiltrate the system likely until 2033. - Abstract: The cessation of production and replacement of cathode ray tube (CRT) displays with flat screen displays have resulted in the proliferation of CRTs in the electronic waste (e-waste) recycle stream. However, due to the nature of the technology and presence of hazardous components such as lead, CRTs are the most challenging of electronic components to recycle. In the State of Delaware it is due to this challenge and the resulting expense combined with the large quantities of CRTs in the recycle stream that electronic recyclers now charge to accept Delaware’s e-waste. Therefore it is imperative that the Delaware Solid Waste Authority (DSWA) understand future quantities of CRTs entering the waste stream. This study presents the results of an assessment of CRT obsolescence in the State of Delaware. A prediction model was created utilizing publicized sales data, a variety of lifespan data as well as historic Delaware CRT collection rates. Both a deterministic and a probabilistic approach using Monte Carlo Simulation (MCS) were performed to forecast rates of CRT obsolescence to be anticipated in the State of Delaware. Results indicate that the peak of CRT obsolescence in Delaware has already passed, although CRTs are anticipated to enter the waste stream likely until 2033.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Converting campus waste into renewable energy – A case study for the University of Cincinnati

Highlights: • A case study to show the benefits of waste-to-energy projects at a university. • Evaluated the technical and economic feasibilities as well as GHG reduction. • A tool for other universities/communities to evaluate waste-to-energy projects. - Abstract: This paper evaluates the implementation of three waste-to-energy projects at the University of Cincinnati: waste cooking oil-to-biodiesel, waste paper-to-fuel pellets and food waste-to-biogas, respectively. The implementation of these waste-to-energy (WTE) projects would lead to the improvement of campus sustainability by minimizing waste management efforts and reducing GHG emissions via the displacement of fossil fuel usage. Technical and economic aspects of their implementation were assessed and the corresponding GHG reduction was estimated. Results showed that on-site implementation of these projects would: (1) divert 3682 L (974 gallons) of waste cooking oil to 3712 L (982 gallons) of biodiesel; (2) produce 138 tonnes of fuel pellets from 133 tonnes of waste paper (with the addition of 20.75 tonnes of plastics) to replace121 tonnes of coal; and (3) produce biogas that would be enough to replace 12,767 m{sup 3} natural gas every year from 146 tonnes of food waste. The economic analysis determined that the payback periods for the three projects would be 16 months for the biodiesel, 155 months for the fuel pellet, and 74 months for the biogas projects. The reduction of GHG emission from the implementation of the three WTE projects was determined to be 9.37 (biodiesel), 260.49 (fuel pellets), and 11.36 (biogas) tonnes of CO{sub 2}-eq per year, respectively.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Tunable quantum emitters on large-scale foundry silicon photonics

Abstract Controlling large-scale many-body quantum systems at the level of single photons and single atomic systems is a central goal in quantum information science and technology. Intensive research and development has propelled foundry-based silicon-on-insulator photonic integrated circuits to a leading platform for large-scale optical control with individual mode programmability. However, integrating atomic quantum systems with single-emitter tunability remains an open challenge. Here, we overcome this barrier through the hybrid integration of multiple InAs/InP microchiplets containing high-brightness infrared semiconductor quantum dot single photon emitters into advanced silicon-on-insulator photonic integrated circuits fabricated in a 300 mm foundry process. With this platform, we achieve single-photon emission via resonance fluorescence and scalable emission wavelength tunability. The combined control of photonic and quantum systems opens the door to programmable quantum information processors manufactured in leading semiconductor foundries.

Larocque, Hugo (ORCID:000900095849780X)↗