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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Large-scale inference of gene function through phylogenetic annotation of Gene Ontology terms: case study of the apoptosis and autophagy cellular processes

We previously reported a paradigm for large-scale phylogenomic analysis of gene families that takes advantage of the large corpus of experimentally supported Gene Ontology (GO) annotations. This ‘GO Phylogenetic Annotation’ approach integrates GO annotations from evolutionarily related genes across 100 different organisms in the context of a gene family tree, in which curators build an explicit model of the evolution of gene functions. GO Phylogenetic Annotation models the gain and loss of functions in a gene family tree, which is used to infer the functions of uncharacterized (or incompletely characterized) gene products, even for human proteins that are relatively well studied. Here, we report our results from applying this paradigm to two well-characterized cellular processes, apoptosis and autophagy. This revealed several important observations with respect to GO annotations and how they can be used for function inference. Notably, we applied only a small fraction of the experimentally supported GO annotations to infer function in other family members. The majority of other annotations describe indirect effects, phenotypes or results from high throughput experiments. In addition, we show here how feedback from phylogenetic annotation leads to significant improvements in the PANTHER trees, the GO annotations and GO itself. Thus GO phylogenetic annotation both increases the quantity and improves the accuracy of the GO annotations provided to the research community. We expect these phylogenetically based annotations to be of broad use in gene enrichment analysis as well as other applications of GO annotations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Incidence, scaling relations and physical conditions of ionized gas outflows in MaNGA

ABSTRACT In this work, we investigate the strength and impact of ionized gas outflows within z ∼ 0.04 MaNGA galaxies. We find evidence for outflows in 322 galaxies ($12{{\ \rm per\ cent}}$ of the analysed line-emitting sample), 185 of which show evidence for hosting an active galactic nucleus (AGN). Most outflows are centrally concentrated with a spatial extent that scales sublinearly with Re. The incidence of outflows is enhanced at higher masses, central surface densities, and deeper gravitational potentials, as well as at higher star formation rate (SFR) and AGN luminosity. We quantify strong correlations between mass outflow rates and the mechanical drivers of the outflow of the form $\dot{M}_{\rm out} \propto \rm SFR^{0.97}$ and $\dot{M}_{\rm out} \propto L_{\rm AGN}^{0.55}$. We derive a master scaling relation describing the mass outflow rate of ionized gas as a function of M⋆, SFR, Re, and LAGN. Most of the observed winds are anticipated to act as galactic fountains, with the fraction of galaxies with escaping winds increasing with decreasing potential well depth. We further investigate the physical properties of the outflowing gas finding evidence for enhanced attenuation in the outflow, possibly due to metal-enriched winds, and higher excitation compared to the gas in the galactic disc. Given that the majority of previous studies have focused on more extreme systems with higher SFRs and/or more luminous AGN, our study provides a unique view of the non-gravitational gaseous motions within ‘typical’ galaxies in the low-redshift Universe, where low-luminosity AGN and star formation contribute jointly to the observed outflow phenomenology.

Avery, Charlotte R.↗
DOE OSTI2017

Cluster formation in precompound nuclei in the time-dependent framework

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16 O + 16 O, 40 Ca + 16 O, 40 Ca + 40 Ca , and 16,18 O + 12 C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16 O + 16 O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18 O + 12 C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Reynolds number scaling of the influence of boundary layers on the global behavior of laboratory quasi-Keplerian flows

Here, we present fluid velocity measurements in a modified Taylor-Couette device operated in the quasi-Keplerian regime, where it is observed that nearly ideal flows exhibit self-similarity under scaling of the Reynolds number. In contrast, nonideal flows show progressive departure from ideal Couette as the Reynolds number is increased. We present a model that describes the observed departures from ideal Couette rotation as a function of the fluxes of angular momentum across the boundaries, capturing the dependence on Reynolds number and boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking

The YNiO 3 nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such phenomena raised the question of the nature of the association of magnetism and structural symmetry breaking with the appearance in (i) and (ii) and disappearance in (iii) of insulating band gaps. It is demonstrated here that first-principles mean-field–like density-functional theory (DFT), driven by molecular dynamics temperature evolution, can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin- long-range order, and of a metallic paramagnet (iii) as temperature rises. This approach provides the patterns of structural and magnetic symmetry breaking at different temperatures, in parallel with band gaps obtained when the evolving geometries are used as input to DFT electronic band-structure calculations. This disentangles the complex interplay among spin, charge, and orbital degrees of freedom. Analysis shows that the success in describing the rise and fall of the insulating band gaps along the phase transition sequence is enabled by allowing sufficient flexibility in describing diverse local structural and magnetic motifs as input to DFT. This entails the use of sufficiently large supercells that allow expressing structural disproportionation of octahedra, as well as a description of PM phases as a distribution of local magnetic moments (rather than using a single averaged moment). It appears that the historic dismissal of mean-field–like DFT as being unable to describe such Mott-like transitions was premature, as it was based on consideration of averaged crystallographic unit cells, a description that washes out local symmetry-breaking motifs. The magnetically ordered insulating YNiO 3 phase (i) and the PM insulating phase (ii) result in DFT from allowing symmetry breaking, evident already by considering the athermal internal energy. In contrast, the PM metallic phase (iii) is formed thermally by smearing out thus weakening symmetry breaking. Analysis of snapshots of the different forms of structural vs magnetic symmetry breaking shows that only the loss of the polymorphous distribution of magnetic moments existing in (ii) causes the fall of the band gap, resulting in the metallic state in (iii). Finally, the interesting conclusion is that such a description of the rise [in phases (i) and (ii)] and fall [in phase (iii)] of the insulating gap does not rely on the traditional Mott-like strong correlation understanding, but on breaking and remaking of magnetic and structural symmetries reflected in energy lowering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluating the Performance of Integer Sum Reduction on an Intel GPU

Sum reduction is a primitive operation in parallel computing while SYCL is a promising heterogeneous programming language. In this paper, we describe the SYCL implementations of integer sum reduction using atomic functions, shared local memory, vectorized memory accesses, and parameterized workload sizes. Evaluating the reduction kernels shows that we can achieve 1.4X speedup over the open-source implementations of sum reduction for a sufficiently large number of integers on an Intel integrated GPU.

Jin, Zheming↗
DOE OSTI2024

A Science Gateway for the Repeatable Analysis of Machine Learning Predicted Gravity Anomalies

In recent years, deep learning has become an increasingly popular alternative for modeling in geoscience applications due to its scalability and efficiency. However, the interpretability, compute, data volume, and hyperparameter tuning requirements of deep learning models make development and monitoring difficult. Furthermore, model explainability and communicating results obtained by these models to users or domain experts is a challenge, as domain experts in geoscience also need to have a deep understanding of how those models function in order to support their scientific works. Here, we describe a science gateway and machine learning pipeline for predicting gravity anomalies from geophysical data. The gateway, built on open-source technologies, provides a holistic view of the pipeline through interactive visualizations aimed at enabling efficient exploratory data analysis. The repeatability, reproducibility, and monitoring capabilities of this overall system allow us to iterate and analyze at scale. Using this pipeline and gateway, we can repeatedly produce accurate high-resolution gravity anomaly datasets. By describing the underlying technologies, implementation, and results, here we provide a foundation for the broader adoption of science gateways into cross-cutting geoscience and machine learning research projects as a means to improve the scientific discovery and collaboration in the geophysics and computational sciences community.

58 GEOSCIENCES↗
DOE OSTI2015

Raman Vibrations, Domain Structures, and Photovoltaic Effects in A‐Site La‐Modified BiFeO 3 Multiferroic Ceramics

Micro‐Raman spectroscopy, X‐ray diffraction, high‐resolution transmission electron microscopy ( TEM ), oxygen vacancies, synchrotron X‐ray absorption spectroscopy, magnetizations, optical band gaps, and photovoltaic ( PV ) effects have been studied in (Bi 1− x La x )FeO 3 ( BFO 100 x L) ceramics for x = 0.0, 0.05, 0.10, and 0.15. XRD , Raman spectra, and TEM confirm a rhombohedral R 3 c symmetry with the tilted FeO 6 oxygen octahedra in all compounds. The low‐frequency Raman vibrations become broader and shift toward higher frequency as La 3+ increases. Fe K‐edge synchrotron X‐ray absorptions reveal that Fe 3+ valence and Fe–O–Fe bond angle are not modified by the La 3+ substitution. All compounds exhibit a linear antiferromagnetic feature. Optical transmission reveals band gaps in the range of 2.22–2.24 eV. The heterostructures of indium tin oxide ( ITO ) film/(Bi 1− x La x )FeO 3 ceramics/Au film show a p – n junction‐like I – V characteristic behavior. The maximal PV power conversion efficiency can reach 0.19% in ITO / BFO 15L/Au under illumination of λ = 405 nm. A junction‐like theoretical model can reasonably describe open‐circuit voltage and short‐circuit current as a function of illumination intensity.

Tu, Chi‐Shun↗
DOE OSTI2018

Influence of the Diagonal and Off-Diagonal Electron–Phonon Interactions on the Formation of Local Polarons and Their Band Structure in Materials with Strong Electron Correlations

For systems with strong electron correlations and strong electron–phonon interaction, we analyze the electron–phonon interaction in local variables. The effects of the mutual influence of electron–electron and electron–phonon interactions that determine the structure of local Hubbard polarons are described. Using a system containing copper–oxygen layers as an example, we consider the competition between the diagonal and off-diagonal interactions of electrons with the breathing mode as the polaron band structure is formed within a corrected formulation of the polaron version of the generalized tight-binding method. The band structure of Hubbard polarons is shown to depend strongly on the temperature due to the excitation of Franck–Condon resonances. For an undoped La{sub 2}CuO{sub 4} compound we have described the evolution of the band structure and the spectral function from the hole dispersion in an antiferromagnetic insulator at low temperatures with the valence band maximum at point (π/2, π/2) to the spectrum with the maximum at point (π, π) typical for the paramagnetic phase. The polaron line width at the valence band top and its temperature dependence agree qualitatively with angle-resolved photoemission spectroscopy for undoped cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The Effect of Base Thickness on Photoconversion Efficiency in Textured Silicon-Based Solar Cells

A theory is developed, which describes the experimental external quantum efficiency, EQE(λ) as a function of photon wavelength for structured Si-based solar cells. Short-circuit current density as a function of base thickness, d, is calculated for the high-efficiency solar cells with the photoconversion efficiency η ≥ 25% The procedure allows one to carry out a complete optimization of such solar cells, in particular, to find the optimal base thickness, d{sub opt}.

14 SOLAR ENERGY↗
DOE OSTI2018

Mortar: An open testbed for portable building analytics

Access to large amounts of real-world data has long been a barrier to the development and evaluation of analytics applications for the built environment. Open data sets exist, but they are limited in their span (how much data is available) and context (what kind of data is available and how it is described). Evaluation of such analytics is also limited by how the analytics themselves are implemented, often using hard-coded names of building components, points and locations, or unique input data formats. To advance the methodology for how such analytics are implemented and evaluated, we present Mortar: an open testbed for portable building analytics, currently spanning 90 buildings and containing over 9.1 billion data points. All buildings in the testbed are described using Brick, a recently developed metadata schema, providing rich functional descriptions of building assets and subsystems. We also propose a simple architecture for writing portable analytics applications that are robust to the diversity of buildings and can configure themselves based on context. We demonstrate the utility of Mortar by implementing 11 applications from the literature.

data set↗
DOE OSTI2020

Mortar: An Open Testbed for Portable Building Analytics

Access to large amounts of real-world data has long been a barrier to the development and evaluation of analytics applications for the built environment. Open datasets exist, but they are limited in their span (how much data is available) and context (what kind of data is available and how it is described). Evaluation of such analytics is also limited by how the analytics themselves are implemented, often using hard-coded names of building components, points and locations, or unique input data formats. To advance the methodology for how such analytics are implemented and evaluated, we present Mortar: an open testbed for portable building analytics, currently spanning 90 buildings and containing over 9.1 billion data points. All buildings in the testbed are described using Brick, a recently developed metadata schema, providing rich functional descriptions of building assets and subsystems. We also propose a simple architecture for writing portable analytics applications that are robust to the diversity of buildings and can configure themselves based on context. We demonstrate the utility of Mortar by implementing 11 applications from the literature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Undulator radiation of single electrons: coherence length and quantum-optical properties

The aims of the CLARA experiment at the Fermilab Integrable Optics Test Accelerator (IOTA) were to directly measure the coherence length of undulator radiation emitted by a single electron and to test whether the radiation is in a pure classical Glauber coherent state or in a quantum mixture of coherent and Fock states. We used a Mach-Zehnder interferometer (MZI) to study visible radiation generated by 150-MeV electrons circulating in the ring. The relative delay between the two arms of the MZI was adjusted by varying the length of one of them with a resolution of 10 nm. The intensity of the circulating beam spanned several orders of magnitude, down to single electrons. A pair of single-photon avalanche diodes (SPADs) was placed at the output of the MZI arms to detect photocounts with high efficiency and timing resolution. We describe the observed interference patterns and photocount rates as a function of interferometer delay and discuss their implications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Communication Requirements for Price-Based Grid Coordination

Meeting ambitious goals for carbon reduction and supporting an electric grid with high levels of renewable energy supply will require significant flexibility from the demand side. This paper outlines a system architecture and communication technology infrastructure to enable dynamic pricing to be used to finely tune coordination between the grid and its customers. Taking a cue from the success of Internet architecture, this system — Price-Based Grid Coordination — emphasizes simplicity and universality. It enables a wide variety of ways for prices and other signals to pass from the grid to individual flexible loads, including multiple possible locations for the intelligence that combines price signals with device functional needs. The paper includes a reference data model to describe how information from the utility level can be conveyed to customer devices, but independent of any particular protocol. The paper also summarizes technology standards development needs, and reviews research needs to address the full spectrum of coordination scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Contingency Contractor Optimization Phase 3 Sustainment Verification and Validation V&V) Report - Contingency Contractor Optimization Engineering - Prototype

The reports and test plans contained within this document serve as supporting materials to the activities listed within the “Contingency Contractor Optimization Tool – Prototype (CCOT-P) Verification & Validation Plan” [1]. The activities included test development, testing, peer reviews, and expert reviews. The engineering prototype reviews were done for both the software and the mathematical model used in CCOT-P. Section 2 includes the peer and expert review reports, which summarize the findings from each of the reviews and document the resolution of any issues. Section 3 details the test plans that were followed for functional testing of the application through the interface. Section 4 describes the unit tests that were run on the code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

CGMF & FREYA Verification in MCNP6

At the present time, the new and updated fission event generators included in MCNP6.2 have been verified to be functioning properly through a variety of detailed tests. This work describes the detailed verification steps taken to ensure these complicated fission event generators, FREYA and CGMF, are integrated into MCNP6 properly. Ultimately, with the knowledge that MCNP6 is making use of these models appropriately, we can now begin to validate the models against benchmarked experiments. Some benchmarks, including criticality and subcritical experiments interested in multiplication and bulk counting rates, are easy to model and understand but are likely insensitive to the detailed nature of these models. It will take some new measurements with coincidence detection capabilities to be able to stress the physics within each of these fission event generator models. Once the models are validated and it is understood where the models can truly be predictive, then we can study what SNM observables can be characterized for nonproliferation applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗