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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Can mesoscale models capture the effect from cluster wakes offshore?

Long wakes from offshore wind turbine clusters can extend tens of kilometers downstream, affecting the wind resource of a large area. Given the ability of mesoscale numerical weather prediction models to capture important atmospheric phenomena and mechanisms relevant to wake evolution, they are often used to simulate wakes behind large wind turbine clusters and their impact over a wider region. Yet, uncertainty persists regarding the accuracy of representing cluster wakes via mesoscale models and their wind turbine parameterizations. Here, we evaluate the accuracy of the Fitch wind farm parameterization in the Weather Research and Forecasting model in capturing cluster-wake effects using two different options to represent turbulent mixing in the planetary boundary layer. To this end, we compare operational data from an offshore wind farm in the North Sea that is fully or partially waked by an upstream array against high-resolution mesoscale simulations. In general, we find that mesoscale models accurately represent the effect of cluster wakes on front-row turbines of a downstream wind farm. However, the same models may not accurately capture cluster-wake effects on an entire downstream wind farm, due to misrepresenting internal-wake effects.

17 WIND ENERGY↗
DOE OSTI2020

A Vertex-Aligned Model for Packing 4-Hexagonal Clusters in a Regular Hexagonal Container

This paper deals with a problem the packing polyhex clusters in a regular hexagonal container. It is a common problem in many applications with various cluster shapes used, but symmetric polyhex is the most useful in engineering due to its geometrical properties. Hence, we concentrate on mathematical modeling in such an application, where using the “bee” tetrahex is chosen for the new Compact Muon Solenoid (CMS) design upgrade, which is one of four detectors used in Large Hadron Collider (LHC) experiment at European Laboratory for Particle Physics (CERN). We start from the existing hexagonal containers with hexagonal cells packed inside, and uniform clustering applied. We compare the center-aligned (CA) and vertex-aligned (VA) models, analyzing cluster rotations providing the increased packing efficiency. We formally describe the geometrical properties of clustering approaches and show that cluster sharing is inevitable at the container border with uniform clustering. In addition, we propose a new vertex-aligned model decreasing the number of shared clusters in the uniform scenario, but with a smaller number of clusters contained inside the container. Also, we describe a non-uniform tetrahex cluster packing scheme in the proposed container model. With the proposed cluster packing solution, it is accomplished that all clusters are contained inside the container region. Since cluster-sharing is completely avoided at the container border, the maximal packing efficiency is obtained compared to the existing models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Resolving the Atomic Structure of Sequential Infiltration Synthesis Derived Inorganic Clusters

Sequential infiltration synthesis (SIS) is a route to the precision deposition of inorganic solids in analogy to atomic layer deposition but occurs within (vs upon) a soft material template. SIS has enabled exquisite nanoscale morphological complexity in various oxides through selective nucleation in block copolymers templates. However, the earliest stages of SIS growth remain unresolved, including the atomic structure of nuclei and the evolution of local coordination environments, before and after polymer template removal. We employed In K-edge extended X-ray absorption fine structure and atomic pair distribution function analysis of high-energy X-ray scattering to unravel (1) the structural evolution of InO x H y clusters inside a poly(methyl methacrylate) (PMMA) host matrix and (2) the formation of porous In 2 O 3 solids (obtained after annealing) as a function of SIS cycle number. Early SIS cycles result in InO x H y cluster growth with high aspect ratio, followed by the formation of a three-dimensional network with additional SIS cycles. That the atomic structures of the InO x H y clusters can be modeled as multinuclear clusters with bonding patterns related to those in In 2 O 3 and In(OH) 3 crystal structures suggests that SIS may be an efficient route to 3D arrays of discrete-atom-number clusters. As a result, annealing the mixed inorganic/polymer films in air removes the PMMA template and consolidates the as-grown clusters into cubic In 2 O 3 nanocrystals with structural details that also depend on SIS cycle number.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Illuminating a dark lens: A type Ia supernova magnified by the frontier fields galaxy cluster Abell 2744

SN HFF14Tom is a Type Ia SN discovered at z=1.3457±0.0001 behind the galaxy cluster Abell 2744 (z = 0.308). In a cosmology-independent analysis, we find that HFF14Tom is 0.77 ± 0.15 mag brighter than unlensed Type Ia SNe at similar redshift, implying a lensing magnification of μ{sub obs}=2.03±0.29. This observed magnification provides a rare opportunity for a direct empirical test of galaxy cluster lens models. Here we test 17 lens models, 13 of which were generated before the SN magnification was known, qualifying as pure “blind tests.” The models are collectively fairly accurate: 8 of the models deliver median magnifications that are consistent with the measured μ to within 1σ. However, there is a subtle systematic bias: the significant disagreements all involve models overpredicting the magnification. We evaluate possible causes for this mild bias, and find no single physical or methodological explanation to account for it. We do find that model accuracy can be improved to some extent with stringent quality cuts on multiply imaged systems, such as requiring that a large fraction have spectroscopic redshifts. In addition to testing model accuracies as we have done here, Type Ia SN magnifications could also be used as inputs for future lens models of Abell 2744 and other clusters, providing valuable constraints in regions where traditional strong- and weak-lensing information is unavailable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On the implementation of the spherical collapse model for dark energy models

In this work we review the theory of the spherical collapse model and critically analyse the aspects of the numerical implementation of its fundamental equations. By extending a recent work by [1], we show how different aspects, such as the initial integration time, the definition of constant infinity and the criterion for the extrapolation method (how close the inverse of the overdensity has to be to zero at the collapse time) can lead to an erroneous estimation (a few per mill error which translates to a few percent in the mass function) of the key quantity in the spherical collapse model: the linear critical overdensity δ{sub c}, which plays a crucial role for the mass function of halos. We provide a better recipe to adopt in designing a code suitable to a generic smooth dark energy model and we compare our numerical results with analytic predictions for the EdS and the ΛCDM models. We further discuss the evolution of δ{sub c} for selected classes of dark energy models as a general test of the robustness of our implementation. We finally outline which modifications need to be taken into account to extend the code to more general classes of models, such as clustering dark energy models and non-minimally coupled models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

Contribution to the extragalactic X-ray background from clusters of galaxies

The contribution to the extragalactic background from clusters of galaxies in the 2-6 keV band was computed. Two different cluster luminosity functions and two different models for cluster evolution were considered and a cluster X-ray luminosity-temperature relationship of the type L alpha T sup alpha +1/2 was assumed. It is found that the overall contribution of clusters to the background is approximately 10% of the total observed X-ray extragalactic approximately 150 eV is superimposed on the observed background. This result is quite insensitive to the different set of assumptions made in the calculation.

Zolcinski, M. C. S.↗
NASA NTRS1988

Active galactic nuclei. II - The acceleration of relativistic particles in a cluster of accreting black holes

An accreting cluster of black holes in an active galactic nucleus is a natural site for a system of shock structures with a hierarchy of sizes, corresponding to the distribution of masses in the cluster. Accreted gas containing some magnetic fields and supersonically falling onto the core forms shocks on the outside of each hole and these shocks are capable of accelerating relativistic particles. The energies reached in a single shock are size rather than acceleration time limited and are proportional to the mass of the hole with a proportionality constant being a function of the position of the hole within a cluster and the model of the cluster and the shock formation. These energies are adequate to explain the observed properties of synchrotron and inverse-Compton radiation from these objects. The resulting energy spectrum of particles in the cluster in 'zeroth' approximation has the form of a doubly broken power law with indices of two and three on both extremes of the energy domain respectively, bridged by an index of about 2.5.

Pacholczyk, A. G.↗
DOE OSTI2021

Core Mass Estimates in Strong Lensing Galaxy Clusters Using a Single-halo Lens Model

The core mass of galaxy clusters is an important probe of structure formation. Here we evaluate the use of a single-halo model (SHM) as an efficient method to estimate the strong lensing cluster core mass, testing it with ray-traced images from the Outer Rim simulation. Unlike detailed lens models, the SHM represents the cluster mass distribution with a single halo and can be automatically generated from the measured lensing constraints. In this work we find that the projected core mass estimated with this method, $M_{\text{SHM}}$, has a scatter of 8.52% and a bias of 0.90% compared to the "true" mass within the same aperture. Our analysis shows no systematic correlation between the scatter or bias and the lens-source system properties. The bias and scatter can be reduced to 3.26% and 0.34%, respectively, by excluding models that fail a visual inspection test. We find that the SHM success depends on the lensing geometry, with single giant arc configurations accounting for most of the failed cases due to their limiting constraining power. When excluding such cases, we measure a scatter and bias of 3.88% and 0.84%, respectively. Finally, we find that when the source redshift is unknown, the model-predicted redshifts are overestimated, and the $M_{\text{SHM}}$ is underestimated by a few percent, highlighting the importance of securing spectroscopic redshifts of background sources. Our analysis provides a quantitative characterization of $M_{\text{SHM}}$, enabling its efficient use as a tool to estimate the strong lensing cluster core masses in the large samples, expected from current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Recombination between 13 C and 2 H to Form Acetylide ( 13 C 2 2 H – ) Probes Nanoscale Interactions in Lipid Bilayers via Dynamic Secondary Ion Mass Spectrometry: Cholesterol and GM 1 Clustering

Although it is thought that there is lateral heterogeneity of lipid and protein components within biological membranes, probing this heterogeneity has proven challenging. The difficulty in such experiments is due to both the small length scale over which such heterogeneity can occur, and the significant perturbation resulting from fluorescent or spin labeling on the delicate interactions within bilayers. Atomic recombination during dynamic nanoscale secondary ion imaging mass spectrometry (NanoSIMS) is a non-perturbative method for examining nanoscale bilayer interactions. Atomic recombination is a variation on conventional NanoSIMS imaging, whereby an isotope on one molecule combines with a different isotope on another molecule during the ionization process, forming an isotopically enriched polyatomic ion in a distance-dependent manner. In this work, we show that the recombinant ion, 13 C 2 2 H – , is formed in high yield from 13 C- and 2 H-labeled lipids. The low natural abundance of triply labeled acetylide also makes it an ideal ion to probe GM 1 clusters in model membranes and the effects of cholesterol on lipid–lipid interactions. We find evidence supporting the cholesterol condensation effect as well as the presence of nanoscale GM 1 clusters in model membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Community Energy by Design: A Simulation-Based Design Workflow Using Measured Data Clustering to Calibrate Urban Building Energy Models (UBEMs)

This paper presents a workflow that informs urban design decisions using measured data clustering to calibrate urban building energy models. The method's goal is to support urban design in terms of form, building systems configurations, as well as influencing user behavior aspects in the built environment through a systemic analysis of measured data to develop reliable future-case design scenario energy models. Detailed data on appliance-level electricity use are employed via data clustering to calibrate a urban building energy model for the Mueller community in Austin, TX, USA. The data were collected by the Pecan Street Institute for a year in 2014 from consumers in Austin and other surrounding cities. First, collected energy data were restructured and cleaned from corrupt and/or missing information. Second, in order to identify common energy use patterns, a model-based clustering algorithm for functional data was applied. Behavioral/usage profiles are determined through clustering and translated into usage schedules and behaviors. As a result, an urban building energy model built in the urban modeling interface (umi) was calibrated, with fully calibrated and semi-calibrated buildings, within a maximum calibration error margin of 14% for daily-scale averages. Finally, an illustration of calibrated-urban building energy model design case scenarios is presented, and implications on community energy potential effects are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Helium segregation on surfaces of plasma-exposed tungsten

Here we report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces of tungsten, considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations based on a reliable interatomic interaction potential, including molecular-statics simulations to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile He-n (1 <= n <= 7) clusters in the near-surface region are attracted to the surface due to an elastic interaction force that provides the thermodynamic driving force for surface segregation. Elastic interaction force induces drift fluxes of these mobile Hen clusters, which increase substantially as the migrating clusters approach the surface, facilitating helium segregation on the surface. Moreover, the clusters' drift toward the surface enables cluster reactions, most importantly trap mutation, in the near-surface region at rates much higher than in the bulk material. Moreover, these near-surface cluster dynamics have significant effects on the surface morphology, near-surface defect structures, and the amount of helium retained in the material upon plasma exposure. We integrate the findings of such atomic-scale simulations into a properly parameterized and validated spatially dependent, continuum-scale reaction-diffusion cluster dynamics model, capable of predicting implanted helium evolution, surface segregation, and its near-surface effects in tungsten. This cluster-dynamics model sets the stage for development of fully atomistically informed coarse-grained models for computationally efficient simulation predictions of helium surface segregation, as well as helium retention and surface morphological evolution, toward optimal design of plasma facing components.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei, and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics method at the density functional level of theory. The general effect of zero-point motion is to distort the mean structure slightly, and to promote the extent of proton transfer with respect to classical behaviour. In a particular configuration of one sulphuric acid molecule with three waters, the range of positions explored by a proton between a sulphuric acid and a water molecule at 300 K (a broad range in contrast to the confinement suggested by geometry optimisation at 0 K) is clearly affected by the inclusion of zero point motion, and similar effects are observed for other configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Global characterization of biosynthetic gene clusters in non-model eukaryotes using domain architectures

Abstract The majority of pharmaceuticals are derived from natural products, bioactive compounds naturally synthesized by organisms to provide evolutionary advantages. Although the rich evolutionary history of eukaryotic algal species implicates a high potential for natural product-based drug discovery, it remains largely untouched. This study investigates 2762 putative biosynthetic gene clusters (BGCs) from 212 eukaryotic algal genomes. To analyze a vast set of structurally diverse BGCs, we employed comparative analysis based on the vectorization of biosynthetic domains, referred to as biosynthetic domain architecture (BDA). By characterizing core biosynthetic machineries through BDA, we identified key BDAs of modular BGCs in diverse eukaryotes and introduced 16 candidate modular BGCs with similar BDAs to previously validated BGCs. This study provides a global characterization of eukaryotic algal BGCs, offering an alternative to laborious manual curation for BGC prioritization.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

Do clusters of galaxies affect the spectrum of the microwave background?

The distortion, averaged over the sky, due to the Compton scattering of background photons with electrons in the hot gas in clusters of galaxies is calculated. Using an existing sample of X-ray clusters, various values of the density parameter Omega, and plausible models for cluster evolution, Monte Carlo realizations of the microwave sky are generated. The spatial structure of these simulations shows a network of discrete sources whose properties can be a strong function of both evolution and Omega. The amount of spectral distortion in the models is greatest for models characterized by self-similar cluster evolution in an open universe and is within an order of magnitude of the current upper limits. Thus, improved observational sensitivity must inevitably detect some deviation from a blackbody spectrum.

Markevitch, M.↗
DOE OSTI2021

Sparse expansions of multicomponent oxide configuration energy using coherency and redundancy

We report that compressed sensing has become a widely accepted paradigm to construct high dimensional cluster expansion models used for statistical mechanical studies of atomic configuration in complex multicomponent crystalline materials. However, strict sampling requirements necessary to obtain minimal coherence measurements for compressed sensing to guarantee accurate estimation of model parameters are difficult and in some cases impossible to satisfy due to the inability of physical systems to access certain configurations. Nevertheless, the dependence of energy on atomic configuration can still be adequately learned without these strict requirements by using compressed sensing by way of coherent measurements using redundant function sets known as frames. We develop a particular frame constructed from the union of all occupancy-based cluster expansion basis sets. We illustrate how using this highly redundant frame yields sparse expansions of the configuration energy of complex oxide materials that are competitive and often surpass the prediction accuracy and sparsity of models obtained from standard cluster expansions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Grizzly Development for Light Water Reactor and Advanced Reactor Applications in Fiscal Year 2021

This report summarizes work performed during Fiscal Year (FY) 2021 at Idaho National Laboratory (INL) for the U.S. Department of Energy’s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled “MS-21IN050106 - Structural Materials - INL.” This effort mainly focused on development and application of capabilities for engineering-scale analysis of nuclear reactor structural components in the Grizzly and BlackBear codes. These efforts include performance improvements and application of models for high-temperature component response, cluster dynamics modeling of precipitation in light water reactor pressure vessel steel, engineering-scale capability development in the areas of concrete simulation and reactor pressure vessel analysis, and preparation for and conducting an independent assessment of the adherence of these codes to software quality standards.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energy Frontier Research Center Center for Materials Science of Nuclear Fuels

Scientific Successes • The first phonon density of states (PDOS) measurements for UO2 to include anharmonicity were obtained using time-of-flight inelastic neutron scattering at the Spallation Neutron Source (SNS), and an innovative, experimental-based anharmonic smoothing technique has enabled quantitative benchmarking of ab initio PDOS simulations. • Direct comparison between anharmonicity-smoothed ab initio PDOS simulations for UO2 and experimental measurements has demonstrated the need for improved understanding of UO2 at the level of phonon dispersion, and, further, that advanced lattice dynamics simulations including finite temperatures approaches will be required for handling this strongly correlated nuclear fuel. • PDOS measurements performed on polycrystalline samples have identified the phonon branches and energy ranges most highly impacted by fission-product and hyper-stoichiometry lattice defects in UO2. These measurements have revealed the broad-spectrum impact of oxygen hyper-stoichiometry on thermal transport. The reduction in thermal conductivity caused by hyper-stoichiometry is many times stronger than that caused by substitutional fission-product impurities. • Laser-based thermo-reflectance measurements on UO2 samples irradiated with light (i.e. He) ions to introduce point defects have been coupled with MD simulations and lattice parameter measurements to determine the role of uranium and oxygen point defects in reducing thermal conductivity. • A rigorous perturbation theory treatment of phonon lifetimes in UO2 based on a 3D discretization of the Brillouin zone coupled with experimentally measured phonon dispersion has been implemented that produces improved predictions of the temperature dependent thermal conductivity. • Atom probe investigations of the influence of grain boundary structure on the segregation behavior of Kr in UO2 have shown that smaller amounts of Kr are present at low angle grain boundaries than at large angle grain boundaries due to the more dense dislocation arrays associated with large angle boundaries; this observation has potentially important ramifications for thermal transport in the high burn-up rim region of light water reactor fuel. • A variable charge interatomic potential has been developed that not only provides an accurate representation of the fluorite UO2 phase, it is further capable of describing continuous stoichiometry changes from UO2 to hyper-stoichiometric UO2+x, to U4O9 and U3O7, and possibly to orthorhombic U3O8. This is the first potential that features many-body effects in all possible interactions (U-U, U-O and O-O) combined with the variable charge. • A theoretical proof has been formulated showing that it is necessary to use the so-called model C phase field approach, consisting of Cahn-Hilliard and Allen-Cahn equations, to describe void evolution in irradiated materials. This work resolved a longstanding literature controversy regarding how to model voids at the mesoscale. • A novel cluster dynamics model has been developed for the nucleation of voids and loops in UO2 under irradiation. This model is important in understanding the defect state of UO2 after irradiation and, more importantly, reveals off-stoichiometric states of irradiated UO2 that are critical for understanding the impact of irradiation on thermal transport. Personnel Successes

36 MATERIALS SCIENCE↗