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DOE OSTI2019

Self-consistent redshift estimation using correlation functions without a spectroscopic reference sample

ABSTRACT We present a new method to estimate redshift distributions and galaxy-dark matter bias parameters using correlation functions in a fully data driven and self-consistent manner. Unlike other machine learning, template, or correlation redshift methods, this approach does not require a reference sample with known redshifts. By measuring the projected cross- and auto-correlations of different galaxy sub-samples, e.g. as chosen by simple cells in colour–magnitude space, we are able to estimate the galaxy-dark matter bias model parameters, and the shape of the redshift distributions of each sub-sample. This method fully marginalizes over a flexible parametrization of the redshift distribution and galaxy-dark matter bias parameters of sub-samples of galaxies, and thus provides a general Bayesian framework to incorporate redshift uncertainty into the cosmological analysis in a data-driven, consistent, and reproducible manner. This result is improved by an order of magnitude by including cross-correlations with the cosmic microwave background and with galaxy–galaxy lensing. We showcase how this method could be applied to real galaxies. By using idealized data vectors, in which all galaxy-dark matter model parameters and redshift distributions are known, this method is demonstrated to recover unbiased estimates on important quantities, such as the offset Δz between the mean of the true and estimated redshift distribution and the 68 per cent, 95 per cent, and 99.5 per cent widths of the redshift distribution to an accuracy required by current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Deriving Stable Peak Models to Fit Complex XPS Data From Cu Contaminated Pt Electrocatalysts

X-ray Photoelectron Spectroscopy spectra peak models, designed to partition photoemission signals emanating from different elements or chemical states within an atom, are fitted to data limited to an energy interval over which inelastically scattered photoemission signal can be estimated. While the choice of background approximation and line shapes of components to the peak model requires careful consideration, the energy interval used to define the data to which the peak model is optimized has a significant impact on the final peak model. The relationship between the background intensity and data intensity at the start and end of the energy interval dictates the line shapes used in the peak model. In this work, we devise a method to peak fit a complex overlapping Cu 3p and Pt 4f XPS peak structure to perform the elemental quantification. We first use an Al 2s peak to illustrate how background curves approach data at the limits of the energy interval over which the background is defined, influencing the analysis of XPS spectra. Next, we demonstrate the nature of interactions between specific line shapes (Voigt and pseudo-Voigt profiles) suitable for photoemission peaks and a specific background curve (Shirley) and a peak model is presented that includes components to the peak model that accommodates background intensity during fitting of the peak model to data. The peak model allowed for quantification of the contributions of Pt 4f peaks emanating from the substrate that exhibits strong asymmetry in the presence of the inhomogeneously distributed Cu species, mostly of Lorentzian character.

XPS↗

DOE OSTI2017

Antifogging abilities of model nanotextures

Nanometre-scale features with special shapes impart a broad spectrum of unique properties to the surface of insects. These properties are essential for the animal’s survival, and include the low light reflectance of moth eyes, the oil repellency of springtail carapaces and the ultra-adhesive nature of palmtree bugs. Antireflective mosquito eyes and cicada wings are also known to exhibit some antifogging and self-cleaning properties. In all cases, the combination of small feature size and optimal shape provides exceptional surface properties. In this work, we investigate the underlying antifogging mechanism in model materials designed to mimic natural systems, and explain the importance of the texture’s feature size and shape. While exposure to fog strongly compromises the water-repellency of hydrophobic structures, this failure can be minimized by scaling the texture down to nanosize. Furthermore, this undesired effect even becomes non-measurable if the hydrophobic surface consists of nanocones, which generate antifogging efficiency close to unity and water departure of droplets smaller than 2 μm.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2002

Splashing Droplets

Current data on droplet breakup is scarce for the sizes and velocities typical of practical applications such as in spray combustion processes and coating processes. While much more representative of practical applications, the small spatial scales and rapid time-scales prevent detailed measurement of the internal fluid dynamics and liquid property gradients produced by impinging upon surfaces. Realized through the extended spatial and temporal scales afforded by a microgravity environment, an improved understanding of drop breakup dynamics is sought to understand and ultimately control the impingement dynamics of droplets upon surfaces in practical situations. The primary objective of this research will be to mark the onset of different 'splashing modes' and to determine their temperature, pressure and angle dependence for impinging droplets representative of practical fluids. In addition, we are modeling the evolution of droplets that do not initially splash but rather undergo a 'fingering' evolution observed on the spreading fluid front and the transformation of these fingers into splashed products. An example of our experimental data is presented below. These images are of Isopar V impacting a mirror-polished surface. They were acquired using a high-speed camera at 1000 frames per second. They show the spreading of a single droplet after impact and ensuing finger instabilities. Normal gravity experimental data such as this will guide low gravity measurements in the 2.2 second drop tower and KC-135 aircraft as available. Presently we are in the process of comparing the experimental data of droplet shape evolution to numerical models, which can also capture the internal fluid dynamics and liquid property gradients such as produced by impingement upon a heated surface. To-date isothermal numerical data has been modeled using direct numerical simulations of representative splashing droplets. The data obtained so far indicates that the present model describes well the droplet wall interactions to a point in time just before splash. Additional information is included in the original extended abstract.

VanderWal, Randall L.↗

NASA NTRS2005

The Influence of Dynamic Contact Angle on Wetting Dynamics

When surface tension forces dominate, and regardless of whether the situation is static or dynamic, the contact angle (the angle the interface between two immiscible fluids makes when it contacts a solid) is the key parameter that determines the shape of a fluid-fluid interface. The static contact angle is easy to measure and implement in models predicting static capillary surface shapes and such associated quantities as pressure drops. By contrast, when the interface moves relative to the solid (as in dynamic wetting processes) the dynamic contact angle is not identified unambiguously because it depends on the geometry of the system Consequently, its determination becomes problematic and measurements in one geometry cannot be applied in another for prediction purposes. However, knowing how to measure and use the dynamic contact angle is crucial to determine such dynamics as a microsystem throughput reliably. In this talk we will present experimental and analytical efforts aimed at resolving modeling issues present in dynamic wetting. We will review experiments that show the inadequacy of the usual hydrodynamic model when a fluid-fluid meniscus moves over a solid surface such as the wall of a small tube or duct. We will then present analytical results that show how to parametrize these problems in a predictive manner. We will illustrate these ideas by showing how to implement the method in numerical fluid mechanical calculations.

Rame, Enrique↗

DOE OSTI2018

The Demand-Side Grid (dsgrid) Model Documentation

Electrical load is the backdrop for all power systems analysis. As a coequal partner in the supply-demand balance that must be maintained on electrical grids at all times and for all timescales, load is a major source of variability and uncertainty in grid operations. Despite this, utility load forecasting is typically done in a top-down manner that lacks the granularity in time, geography, end use, and technology that is needed to explore the potential impact of technological shifts; and many studies of future grid systems employ relatively simple scaling of historical loads, placing more emphasis on supply-side resources such as generation and transmission that are fewer in number and are better understood in terms of cost and performance. The primary purpose of the demand-side grid model (dsgrid) is to fill these gaps by creating comprehensive load data sets at a sufficient temporal, geographic, sectoral, and end-use resolution to enable detailed analyses of current patterns and future projections of end-use load. Furthermore, the dsgrid platform uses a bottom-up methodology that allows highly resolved analysis of 'what-if' scenarios. dsgrid leverages detailed sectoral energy models to provide hourly time series of load by subsector, end use, and county covering a full year. Although dsgrid currently emphasizes electricity load data, its component sector models for residential buildings, commercial buildings, and industry provide information on other fuel use, including natural gas. The data sets can thus be leveraged to support analysis of numerous demand-side technology-driven changes, such as energy efficiency, electrification, and operational flexibility (i.e., demand response). The electricity use data are time-synchronized with solar and wind data sets so as to be suitable for use in power systems analysis. This report documents dsgrid and its initial data set, which covers electricity demand in the contiguous United States for the historical year of 2012. We start with a historical year to enable model calibration and validation, as well as the development of a mathematical description of our model residuals that can be applied to future-year 'what-if' scenarios to remove known errors between our bottom-up modeling and historical load shapes. This work is part of the Electrification Futures Study (EFS), for which the dsgrid team will be developing future load snapshots that describe projected year 2050 under baseline and a range of electrification assumptions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

New insights into the physical nature of coronal mass ejections and associated shock waves within the framework of the three-dimensional structure

We present new insights into the physical nature of coronal mass ejections (CMEs) and associated shock waves within the framework of the three-dimensional (3D) structure. We have developed a compound model in order to determine the 3D structure of multiple fronts composing a CME, using data sets taken from STEREO, SDO, and SOHO. We applied the method to time series observations of a CME on 2012 March 7. From the analyses, we revealed that a CME could consist of two different fronts: one is represented well with the ellipsoid model, implying that CMEs are bubble-shaped structures, and the other is reproduced well with the graduated cylindrical shell model, indicating that CMEs are flux rope-shaped structures. The bubble-shaped structure is seen as the outermost front of the CME, and the flux rope-shaped structure is seen as the bright frontal loop or three-part morphology. From our results, we conclude that (1) a CME could consist of two distinct structures, a bubble-shaped structure and a flux rope-shaped structure, (2) the bubble-shaped structure is a fast magnetosonic shock wave, while the flux rope-shaped structure is the mass carried outward by the underlying magnetic structure, (3) the driven shock front could be either a piston-shock type or a bow-shock type, (4) the observed EUV wave in the low corona is the footprint of the bubble-shaped wave, and (5) the halo CME is primarily the projection of the bubble-shaped shock wave but not the underlying flux rope.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Explaining persistent incomplete mixing in multicomponent reactive transport with Eulerian stochastic model

We present an Eulerian stochastic advection–diffusion–reaction (SADR) model and use it to explain incomplete mixing typically observed in transport experiments with bimolecular reactions. Unlike traditional advection– dispersion–reaction (ADR) models, the SADR model describes mechanical and diffusive mixing as two separate processes. In the SADR model, mechanical mixing is driven by random advective velocity whose variance is given by the coefficient of mechanical dispersion. The diffusive mixing is modeled as a Fickian diffusion process with the effective diffusion coefficient. We demonstrate that the sum of the two coefficients is equal to the dispersion coefficient, but only the effective diffusion coefficient contributes to the mixing-controlled reactions. We use experimental results of Gramling et al. * * to show that for transport and bimolecular reactions in porous media, the SADR model is significantly more accurate than the ADR model, which overestimates the concentration of the reaction product by as much as 60%. We also show that the SADR model predicts an experimentally observed bell- shaped spatial distribution of the reactive product concentration, while the ADR model results in a concentration distribution with an unphysical kink.

Bimolecular reactions, incomplete mixing, Stochast↗

DOE OSTI2025

Parametric Finite Element Analysis of Naturally Corroded Steel Specimens Using 3D Surface Laser Scans

Corrosion is considered a uniform thickness reduction design guideline of the maritime industry. However, additionally, the corroded and irregular morphology of the surface affects the steel's load-bearing capacity and its impact on the strength and elongation behaviour of the steel is not yet fully understood. These effects on the local behaviour of steel structures under tensile loading were investigated with tensile tests on naturally corroded steel specimens and nonlinear finite element simulations including the corroded surface morphology with a uniform surface idealation. The models also include the deformed specimen shape. The developed approach led to highly accurate parametric finite element models predicting the ultimate tensile strength and longitudinal position of fracture. The results show that all included aspects are essential for accurate simulations, while solely the maximum available surface resolution was not as decisive.

corrosion↗

NASA NTRS1979

Dynamics of volcanic plumes on Io

Ballistic and aerodynamic models are proposed to explain the dynamics of the volcanic plumes on Io. A ballistic model, which assumes that eruptive gas and solid-particle flows become completely and permanently decoupled over a small distance as compared with the maximum particle height, is shown to be unable to account for the observed shape of Plume 3. An aerodynamic model which assumes the entrainment and transportation of solid particles by the gas flow into the central portion of the top of the plume, with ballistic particle trajectories only after passage through the first part of their descent, is then developed. The model accounts for plume shape by the formation of a weak decompression shock near the edge of the plume stalk, which constrains horizontal expansion until a sufficient altitude is reached. Calculated plume dimensions are then compared with observations of Ionian Plumes 1 and 3.

Cook, A. F.↗

DOE OSTI2011

Development of 5- and 10-year-old pediatric phantoms based on polygon mesh surfaces

Purpose: The purpose of this study is the development of reference pediatric phantoms for 5- and 10-year-old children to be used for the calculation of organ and tissue equivalent doses in radiation protection. Methods: The study proposes a method for developing anatomically highly sophisticated pediatric phantoms without using medical images. The 5- and 10-year-old male and female phantoms presented here were developed using 3D modeling software applied to anatomical information taken from atlases and textbooks. The method uses polygon mesh surfaces to model body contours, the shape of organs as well as their positions, and orientations in the human body. Organ and tissue masses comply with the corresponding data given by the International Commission on Radiological Protection (ICRP) for the 5- and 10-year-old reference children. Bones were segmented into cortical bone, spongiosa, medullary marrow, and cartilage to allow for the use of micro computer tomographic ({mu}CT) images of trabecular bone for skeletal dosimetry. Results: The four phantoms, a male and a female for each age, and their organs are presented in 3D images and their organ and tissue masses in tables which show the compliance of the ICRP reference values. Dosimetric data, calculated for the reference pediatric phantoms by Monte Carlo methods were compared with corresponding data from adult mesh phantoms and pediatric stylized phantoms. The comparisons show reasonable agreement if the anatomical differences between the phantoms are properly taken into account. Conclusions: Pediatric phantoms were developed without using medical images of patients or volunteers for the first time. The models are reference phantoms, suitable for regulatory dosimetry, however, the 3D modeling method can also be applied to medical images to develop patient-specific phantoms.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2018

Ligand induced shape transformation of thorium dioxide nanocrystals

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Significant progress has been made in the controlled synthesis of NCs of stable elements in the past two decades; however, the knowledge of the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of the nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO 2 ) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO 2 NCs of different sizes and shapes is obtained employing empirical models based on the calculated surface energies. It is found that bare ThO 2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO 2 NCs. This research provides atomic level insights into the anisotropic growth of ThO2 NCs that was recently observed in experiments, and thus may contribute to the controlled synthesis of actinide oxide NCs with well-defined size and shape for future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

THE ANALYTICAL STRUCTURE OF THE PRIMARY INTERSTELLAR HELIUM DISTRIBUTION FUNCTION IN THE HELIOSPHERE

A new analytical model based on the previous work of Lee et al. is presented for the distribution of interstellar helium in the heliosphere. The model is tailored for comparison with the IBEX-Lo observations in order to determine the bulk velocity and temperature of helium in the local interstellar cloud. The model includes solar gravity, spherically symmetric stationary ionization rates, transformation to the Earth/IBEX frame of reference, the IBEX viewing geometry with small spin-axis tilt, and integration of the atom differential intensity over energy and the instrument collimator solid angle. The analysis employs an expansion of the count rate about the peak of the velocity distribution to second order in the magnitudes of several small quantities: the ratio of the helium thermal speed to its bulk speed, the angle between the bulk velocity and the ecliptic, the two angles describing the tilt of the IBEX spin-axis away from Sun-pointing, the collimator angular width, and the angular difference between the observing longitude and the longitude where the projection of the bulk velocity onto the ecliptic is tangential to Earth's orbit. The model reveals the evolving ellipsoidal shape of the helium distribution as it moves along its average hyperbolic orbit. For specified interstellar parameters, the model predicts the latitudinal and longitudinal structure of the helium distribution. The model is in reasonable agreement with IBEX observations and the predictions of the other available models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Analysis of the thermodynamic stability of ThO 2 and UO 2 surfaces in the presence of surfactant ligands

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled synthesis of NCs of stable elements in the past two decades; however, the knowledge of the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of the nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO 2 ) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO 2 NCs of different sizes and shapes is obtained employing empirical models based on the calculated surface energies. It is found that bare ThO 2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO 2 NCs. This work provides atomic level insights into the anisotropic growth of ThO 2 NCs that was recently observed in experiments, and thus may contribute to the controlled synthesis of actinide oxide NCs with well-defined size and shape for future applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

G2Aero: A Python package for separable shape tensors

G2Aero is a Python package for the design and deformation of discrete planar curves and tubular surfaces using a geometric data-driven approach. G2Aero utilizes a topology of product manifolds: the Grassmannian, $\mathcal{G}$($\mathcal{n}$, 2) - the set of 2-dimensional subspaces in $\mathbb{R}$ $\mathcal{n}$ - and the symmetric positive-definite (SPD) manifold, $\mathcal{S}^{2}_{++}$ - the set of 2x2 SPD matrices. The package provides a novel framework for representing separable deformations to shapes, which consist of stretching, scaling, rotating, and translating - also known as affine deformations - and a set of complementary deformations - which we refer to as undulation-type deformations. We focus on airfoil and blade design applications to emphasize the utility of the methods in an environment where the separation of affine and undulation-type deformations is critical. Notable functionalities of the framework for blade design include: 1) generating novel 2D (airfoil) shapes informed by a database of physically relevant airfoils, 2) building 3D blades by interpolating sequences of 2D airfoil cross-sections, and 3) generating blades with consistent perturbations along the blade span. We discuss the framework and provide examples in the context of wind energy applications, specifically wind turbine blade design. Figure 1 shows the wire frame obtained by interpolating airfoils defining the IEA 15-MW wind turbine blade and applying affine transformations corresponding to twist, chordal scaling, and bending. This, and all other figures in the paper, can be reproduced following examples and referencing supporting documentation provided in the G2Aero package.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2015

Constraints on the Gas Content of the Fomalhaut Debris Belt: Can Gas-Dust Interactions Explain the Belt's Morphology?

Context. The 440 Myr old main-sequence A-star Fomalhaut is surrounded by an eccentric debris belt with sharp edges. This sort of a morphology is usually attributed to planetary perturbations, but the orbit of the only planetary candidate detected so far, Fomalhaut b, is too eccentric to efficiently shape the belt. Alternative models that could account for the morphology without invoking a planet are stellar encounters and gas-dust interactions. Aims. We aim to test the possibility of gas-dust interactions as the origin of the observed morphology by putting upper limits on the total gas content of the Fomalhaut belt. Methods. We derive upper limits on the CII158 microns and OI 63 microns emission by using non-detections from the Photodetector Array Camera and Spectrometer (PACS) onboard the Herschel Space Observatory. Line fluxes are converted into total gas mass using the non-local thermodynamic equilibrium (non-LTE) code radex. We consider two different cases for the elemental abundances of the gas: solar abundances and abundances similar to those observed for the gas in the Beta Pictoris debris disc. Results. The gas mass is shown to be below the millimetre dust mass by a factor of at least approx. 3 (for solar abundances) respectively approx. 300 (for Beta Pic-like abundances). Conclusions. The lack of gas co-spatial with the dust implies that gas-dust interactions cannot efficiently shape the Fomalhaut debris belt. The morphology is therefore more likely due to a yet unseen planet (Fomalhaut c) or stellar encounters.

Fomalhaut b↗

DOE OSTI2022

Study of the deformed halo nucleus 31 Ne with Glauber model based on microscopic self-consistent structures

In this work, the exotic deformed nucleus 31 Ne is studied with an approach that combines self-consistent structure and reaction theories. The deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) is utilized to demonstrate that deformation and pairing correlations give rise to a halo structure with a large-amplitude p-wave configuration in 31 Ne. Then the valence nucleon wave functions and angle-averaged density distributions of 30 Ne from this theory are used as input for the Glauber reaction model to study the observables of neutron-rich neon isotopes to search halo signatures. With NL1 effective interaction, our predictions of the reaction cross sections for these exotic neon isotopes on a carbon target can better reproduce the experimental data than those from the relativistic mean field model for a spherical shape with resonances and pairing correlation contributions, and are roughly 3.3% (~ 50 mb) larger than those with Gaussian function-fitted densities of the core nuclei. The calculated one-neutron removal cross section at 240 MeV/nucleon, and the inclusive longitudinal momentum distribution of the 30 Ne residues from the 31Ne breakup reaction are largely improved over previous theoretical predictions and agree well with data. These reaction evaluations indicate a dilute density distribution in coordinate space and are a canonical signature of a halo structure. Moreover, our predictions with the NL3 and PK1 effective interactions give slightly better descriptions of reaction observables for exotic neon isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A Model of the Solar Chromosphere: Structure and Internal Circulation

A model of the solar chromosphere that consists of two fundamentally different regions, a lower region and an upper region, is proposed. The lower region is covered mostly by weak locally closed magnetic field and small network areas of extremely strong, locally open field. The field in the upper region is relatively uniform and locally open, connecting to the corona. The chromosphere is heated by strong collisional damping of Alfvén waves, which are driven by turbulent motions below the photosphere. The heating rate depends on the field strength, wave power from the photosphere, and altitude in the chromosphere. The waves in the internetwork area are mostly damped in the lower region, supporting radiation in the lower chromosphere. The waves in the network area, carrying more Poynting flux, are only weakly damped in the lower region. They propagate into the upper region. As the thermal pressure decreases with height, the network field expands to form the magnetic canopy where the damping of the waves from the network area supports radiation in the whole upper region. Because of the vertical stratification and horizontally nonuniform distribution of the magnetic field and heating, one circulation cell is formed in each of the upper and lower regions. The two circulation cells distort the magnetic field and reinforce the funnel-canopy-shaped magnetic geometry. The model is based on classical processes and is semi-quantitative. The estimates are constrained according to observational knowledge. No anomalous process is invoked or needed. Overall, the heating mechanism is able to damp 50% of the total wave energy.

79 ASTRONOMY AND ASTROPHYSICS↗