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Results for “Yield function”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Cross sections for photoionization of fullerene molecular ions C n + with n = 40, 50, 70, 76, 78, and 84

Absolute cross-section measurements are reported for single photoionization of C n + fullerene molecular ions (n=40, 50, 70, 76, 78, and 84) in the photon-energy range 18-70 eV. The experiments were performed by merging a mass and charge selected beam of C n + molecular ions with a beam of monochromatized synchrotron radiation and measuring the yield of C n 2+ product ions as a function of the photon energy. Oscillator strengths determined by integrating the measured cross sections over this energy range exhibit a linear dependence on n. The cross sections are parametrized by fits to three Lorentzian functions to represent plasmon excitations and a linear function for direct ionization. Finally, the highest-energy resonance in the data near 46 eV is similar to that previously observed in single photoionization of C 60 and may be attributable to a harmonic of the dominant surface-plasmon resonance near 23 eV.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Resistivity anisotropy of quantum Hall stripe phases

In this work, quantum Hall stripe phases near half-integer filling factors $\nu$ $\geqslant$ 9/2 were predicted by Hartree-Fock (HF) theory and confirmed by discoveries of giant resistance anisotropies in high-mobility two dimensional electron gases. A theory of such anisotropy was proposed by MacDonald and Fisher, although they used parameters whose dependencies on the filling factor, electron density, and mobility remained unspecified. Here, we fill this void by calculating the hard-to-easy resistivity ratio as a function of these three variables. Quantitative comparison with experiment yields very good agreement, which we view as evidence for the “plain vanilla” smectic stripe HF phases

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Topological superconductivity in Landau levels

The intense search for topological superconductivity is inspired by the prospect that it hosts Majorana quasiparticles. We explore in this work the optimal design for producing topological superconductivity by combining a quantum Hall state with an ordinary superconductor. To this end, we consider a microscopic model for a topologically trivial two-dimensional p-wave superconductor exposed to a magnetic field, and find that the interplay of superconductivity and Landau level physics yields a rich phase diagram of states as a function of μ/t and Δ/t, where μ, t and Δ are the chemical potential, hopping strength, and the amplitude of the superconducting gap. In addition to quantum Hall states and topologically trivial p-wave superconductor, the phase diagram also accommodates regions of topological superconductivity. Most importantly, we find that application of a non-uniform, periodic magnetic field produced by a square or a hexagonal lattice of h/e fluxoids greatly facilitates regions of topological superconductivity in the limit of Δ/t → 0. In contrast, a uniform magnetic field, a hexagonal Abrikosov lattice of h/2e fluxoids, or a one dimensional lattice of stripes produces topological superconductivity only for sufficiently large Δ/t.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Systematic Construction of Scarred Many-Body Dynamics in 1D Lattice Models

In this paper, we introduce a family of nonintegrable 1D lattice models that feature robust periodic revivals under a global quench from certain initial product states, thus generalizing the phenomenon of many-body scarring recently observed in Rydberg atom quantum simulators. Our construction is based on a systematic embedding of the single-site unitary dynamics into a kinetically constrained many-body system. We numerically demonstrate that this construction yields new families of models with robust wave-function revivals, and it includes kinetically constrained quantum clock models as a special case. We show that scarring dynamics in these models can be decomposed into a period of nearly free clock precession and an interacting bottleneck, shedding light on their anomalously slow thermalization when quenched from special initial states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The role of oxygen in stimulating methane production in wetlands

Methane (CH 4 ), a potent greenhouse gas, is the second most important greenhouse gas contributor to climate change after carbon dioxide (CO 2 ). The biological emissions of CH 4 from wetlands are a major uncertainty in CH 4 budgets. Microbial methanogenesis by Archaea is an anaerobic process accounting for most biological CH 4 production in nature, yet recent observations indicate that large emissions can originate from oxygenated or frequently oxygenated wetland soil layers. To determine how oxygen (O 2 ) can stimulate CH 4 emissions, we used incubations of Sphagnum peat to demonstrate that the temporary exposure of peat to O 2 can increase CH 4 yields up to 2000-fold during subsequent anoxic conditions relative to peat without O 2 exposure. Geochemical (including ion cyclotron resonance mass spectrometry, X-ray absorbance spectroscopy) and microbiome (16S rDNA amplicons, metagenomics) analyses of peat showed that higher CH 4 yields of redox-oscillated peat were due to functional shifts in the peat microbiome arising during redox oscillation that enhanced peat carbon (C) degradation. Novosphingobium species with O 2 -dependent aromatic oxygenase genes increased greatly in relative abundance during the oxygenation period in redox-oscillated peat compared to anoxic controls. Acidobacteria species were particularly important for anaerobic processing of peat C, including in the production of methanogenic substrates H 2 and CO 2 . Higher CO 2 production during the anoxic phase of redox-oscillated peat stimulated hydrogenotrophic CH 4 production by Methanobacterium species. The persistence of reduced iron (Fe(II)) during prolonged oxygenation in redox-oscillated peat may further enhance C degradation through abiotic mechanisms (e.g., Fenton reactions). The results indicate that specific functional shifts in the peat microbiome underlie O 2 enhancement of CH 4 production in acidic, Sphagnum-rich wetland soils. They also imply that understanding microbial dynamics spanning temporal and spatial redox transitions in peatlands is critical for constraining CH 4 budgets; predicting feedbacks between climate change, hydrologic variability, and wetland CH 4 emissions; and guiding wetland C management strategies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Measurement of O and Ti atom displacements in TiO 2 during flash sintering experiments

In-situ flash experiments on rutile TiO 2 were performed at the synchrotron at the Brookhaven National Laboratory. Pair distribution function analysis of total X-ray scattering measurements yielded mean-square atomic displacements of oxygen and titanium atoms during the progression of the 3 stages of flash. The displacements are measured to be far greater for oxygen atoms than for titanium atoms. Thus, these large displacements may signal an “elastic softening” of the lattice, which, recently, has been predicted as a precursor to the onset of flash.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Green’s function for a sharpened and metal-coated dielectric probe

In apertureless scanning-probe optical microscopy and in the case of more traditional scanned optical probes coated with a metal that is thin near the probe tip (in lieu of an aperture), samples are probed via interaction between the probe and surface. In the nanometer-scale region between the tip and the sample, the field can be approximated by quasi-electrostatic analytics. Hence, the coated probe can be modeled as in the present case as a hyperboloid of revolution without the need for hyperboloidal wave functions in the near zone. The solutions to Laplace’s equation and in general Green’s function with the application of the boundary conditions, therefore, yield an appropriate approximation and allow a completely analytical solution for the resonance effects upon the probe tip to be obtained. In conclusion, the large field enhancements due to the sharpness of the tip and to surface plasmon fields may thus be analytically examined.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Accelerated Irradiation and Qualification of Ceramic Nuclear Fuels

Accelerated irradiation efforts are an important topic in accelerated qualification of new nuclear fuel concepts for light water reactor (LWRs), microreactors, and other special purpose reactors. Accelerated fuel qualification combines both experimental and modeling work to expedite the total qualification time from approximately 20-25 years to 5-10 years timeframe. The scope covered under the current work package focuses on the experimental contributions for the neutron irradiations. Accelerated irradiation aims to reduce the total time needed for neutron irradiation to achieve targeted burnup, which is timely using conventional irradiation profiles. The purpose of this report is to detail the samples preparation for such irradiations, which contain standard, medium, and large grain undoped UO 2 , as well as large grain, Cr 2 O 3 -doped UO 2 . The data that will be generated from the irradiation of these samples will yield important information regarding fission gas retention as a function of grain size and the effect that Cr dopants have on diffusivity of fission gases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Accelerating Resilience of the Community through Holistic Engagement and use of Renewables (ARCHER) Planning Framework

The primary objective of the Accelerating Resilience of the Community through Holistic Engagement and Use of Renewables (ARCHER) initiative was to identify and incorporate the unique variations in energy burden, social vulnerability, living conditions, and access to essential services that differ across communities. By accounting for these localized factors—down to the neighborhood level—the project supports more targeted and effective investments in community resilience. The framework seeks to establish practical planning guidance, methods, and performance measures for community energy resilience, integrate community-level and electric utility system resilience planning, and assess its effectiveness through comparison with conventional and operational planning approaches. A key component of the project was its data exchange platform, which is used to evaluate and demonstrate the tools, methodologies, and planning approaches developed through ARCHER. This open-source platform enables developers and vendors of distribution and outage management systems to build upon the research by incorporating its concepts into their own tools and workflows. This capability is enabled by the transparent availability of data, functional requirements, and the underlying information model. The project yielded several important insights. First, meaningful engagement with communities is essential to achieving comprehensive resilience outcomes. Second, resilience planning is most effective when electric grid considerations and broader community needs are addressed in a coordinated manner. Third, the use of platforms that allow for real-time input from communities can enhance utility responsiveness during restoration activities. Fourth, a structured and systematic planning approach can successfully translate ARCHER concepts into practice. Fifth, the development of an integrated metric that reflects both grid performance and community impacts provides a more holistic basis for evaluating resilience. Finally, incorporating community engagement and equity considerations into grid operations is critical, particularly during severe weather events that result in extended outages.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Static polarizabilities are the first response of the electron density to electric fields, and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS relative errors in the range of 2.5-3.8%. Many hybrid functionals also give quite reasonable estimates with 4-5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Crabtree/Warburg-like aerobic xylose fermentation by engineered Saccharomyces cerevisiae

Bottlenecks in the efficient conversion of xylose into cost-effective biofuels have limited the widespread use of plant lignocellulose as a renewable feedstock. The yeast Saccharomyces cerevisiae ferments glucose into ethanol with such high metabolic flux that it ferments high concentrations of glucose aerobically, a trait called the Crabtree/Warburg Effect. In contrast to glucose, most engineered S. cerevisiae strains do not ferment xylose at economically viable rates and yields, and they require respiration to achieve sufficient xylose metabolic flux and energy return for growth aerobically. Here, we evolved respiration-deficient S. cerevisiae strains that can grow on and ferment xylose to ethanol aerobically, a trait analogous to the Crabtree/Warburg Effect for glucose. Through genome sequence comparisons and directed engineering, we determined that duplications of genes encoding engineered xylose metabolism enzymes, as well as TKL1, a gene encoding a transketolase in the pentose phosphate pathway, were the causative genetic changes for the evolved phenotype. Reengineered duplications of these enzymes, in combination with deletion mutations in HOG1, ISU1, GRE3, and IRA2, increased the rates of aerobic and anaerobic xylose fermentation. Importantly, we found that these genetic modifications function in another genetic background and increase the rate and yield of xylose-to-ethanol conversion in industrially relevant switchgrass hydrolysate, indicating that these specific genetic modifications may enable the sustainable production of industrial biofuels from yeast. We propose a model for how key regulatory mutations prime yeast for aerobic xylose fermentation by lowering the threshold for overflow metabolism, allowing mutations to increase xylose flux and to redirect it into fermentation products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Artifact identification in X-ray diffraction data using machine learning methods

In situ synchrotron high-energy X-ray powder diffraction (XRD) is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices ( e.g. battery materials) or in complex sample environments ( e.g. diamond anvil cells or syntheses reactors). An atomic structure of a material can be identified by its diffraction pattern along with a detailed analysis of the Rietveld refinement which yields rich information on the structure and the material, such as crystallite size, microstrain and defects. For in situ experiments, a series of XRD images is usually collected on the same sample under different conditions ( e.g. adiabatic conditions) yielding different states of matter, or is simply collected continuously as a function of time to track the change of a sample during a chemical or physical process. In situ experiments are usually performed with area detectors and collect images composed of diffraction patterns. For an ideal powder, the diffraction pattern should be a series of concentric Debye–Scherrer rings with evenly distributed intensities in each ring. For a realistic sample, one may observe different characteristics other than the typical ring pattern, such as textures or preferred orientations and single-crystal diffraction spots. Textures or preferred orientations usually have several parts of a ring that are more intense than the rest, whereas single-crystal diffraction spots are localized intense spots owing to diffraction of large crystals, typically >10 µm. In this work, an investigation of machine learning methods is presented for fast and reliable identification and separation of the single-crystal diffraction spots in XRD images. The exclusion of artifacts during an XRD image integration process allows a precise analysis of the powder diffraction rings of interest. When it is trained with small subsets of highly diverse datasets, the gradient boosting method can consistently produce high-accuracy results. The method dramatically decreases the amount of time spent identifying and separating single-crystal diffraction spots in comparison with the conventional method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Finding the “lost-time” in detonator function

Exploding bridgewire (EBW) detonators were invented during the Manhattan Project over 75 years ago. Initially developed for precise timing and reproducibility, they continue to be used in many applications. Despite widespread use and reliability, their mechanism for function remains controversial. They provide precision timing, yet their function is described in terms of a “lost time” accounting for nearly half of the function time. Buried in understanding the EBW function is the mystery of how an incoherent impulse such as powering a bridgewire yields the coherent energy output of a detonation. Even the general phenomena by which release of chemical energy in a crystalline organic explosive becomes associated with the sonic plane of a steady detonation wave remain uncertain. Here, we investigate the EBW function with a suite of diagnostics and show that stationary heating occurs during the “lost-time.” We use x-ray radiography to observe the propagation of a shock wave from bridgewire vaporization and establish that the origin of the radially emanating detonation wave is spatially separated from the initial shock. Utilizing the observed temperature as a boundary condition in our explosive response models yields a thermal ignition consistent with the “lost-time” and detonation location consistent with previous work. With these findings, we define a direct thermal initiation mechanism for the EBW function consistent with previous integral observations and explain the displacement of initiation from the bridgewire burst in time and space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A novel conditional formulation of the Vlasov–Ampère equations: a conservative, positivity, asymptotic and Gauss law preserving scheme

We propose a novel reformulation of the Vlasov–Ampère equations for plasmas that reveals discrete symmetries that enables simultaneous conservation of mass, momentum and energy; preservation of Gauss’s law; positivity of the distribution function; and consistency with quasi-neutral asymptotics. The approach employs variable and coordinate transformations to yield a coupled system comprising a modified Vlasov equation and associated moment–field equations. The modified Vlasov equation advances a conditional distribution function that excludes mass, momentum and energy densities, which are instead evolved through moment equations enforcing the relevant symmetries, conservation laws and involution constraints. This reformulation aligns naturally with a recent slow-manifold reduction technique, which separates fast electron time scales and simplifies the treatment of the quasi-neutral limit within the reduced moment–field subsystem. Using this framework, we develop a numerical method for the reduced 1D1V subsystem that, for the first time in the literature, satisfies all key physical constraints while maintaining a quasi-neutral asymptotic behaviour. The advantages of the method are demonstrated on canonical electrostatic test problems, including the multiscale ion acoustic shock wave.

1D1V↗
DOE OSTI2017

A Very Large (θ{sub E} ≳ 40″) Strong Gravitational Lens Selected with the Sunyaev–Zel’dovich Effect: PLCK G287.0+32.9 (z = 0.38)

Since galaxy clusters sit at the high end of the mass function, the number of galaxy clusters both massive and concentrated enough to yield particularly large Einstein radii poses useful constraints on cosmological and structure formation models. To date, less than a handful of clusters are known to have Einstein radii exceeding ∼40{sup ′′} (for a source at z{sub s}≃2, nominally). Here, we report an addition to that list of the Sunyaev–Zel’dovich (SZ) selected cluster, PLCK G287.0+32.9 (z = 0.38), the second-highest SZ-mass (M {sub 500}) cluster from the Planck catalog. We present the first strong-lensing analysis of the cluster, identifying 20 sets of multiply imaged galaxies and candidates in new Hubble Space Telescope (HST) data, including a long, l∼22{sup ′′} giant arc, as well as a quadruply imaged, apparently bright (magnified to J{sub F110W}=25.3 AB), likely high-redshift dropout galaxy at z{sub phot}=6.90 [6.13–8.43] (95% C.I.). Our analysis reveals a very large critical area (1.55 arcmin{sup 2}, z{sub s}≃2), corresponding to an effective Einstein radius of θ{sub E}∼42{sup ′′}. The model suggests the critical area will expand to 2.58 arcmin{sup 2} (θ{sub E}∼54{sup ′′}) for sources at z{sub s}∼10. Our work adds to recent efforts to model very massive clusters toward the launch of the James Webb Space Telescope, in order to identify the most useful cosmic lenses for studying the early universe. Spectroscopic redshifts for the multiply imaged galaxies and additional HST data will be necessary for refining the lens model and verifying the nature of the z∼7 dropout.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗