Search NASA⌕ Search

SEARCH · Search NASA

Results for “GUI”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

First-principles study of interfacial energy between alpha-zirconium and zirconium hydride

The interfacial energies among α-Zr, ζ-, γ′-, γ-, and δ-phase zirconium hydride have been calculated via first-principles calculations. Hydrogen biplane configurations of ζ and γ′ are confirmed by binding energy calculations. Based on binding energy calculations and convex hull plots, the ζ phase is not a local stable configuration, and ZrH0.4 is more stable. ζ can be viewed as composed of α and γ′, as well as α∣γ′ interfaces with a 65 mJ/m2 interfacial energy. Thus, ζ is less stable than γ′, assuming no hcp-fct/fcc transformation occurred. Based on the calculated convex hull plots, γ is more stable than δ. The negative interfacial energy between ζ (or γ′) and δ may promote the δ hydride formation.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2020

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2025

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. Furthermore, to demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

Artificial neural networks↗
DOE OSTI2018

Association mapping, transcriptomics, and transient expression identify candidate genes mediating plant–pathogen interactions in a tree

Invasive microbes causing diseases such as sudden oak death negatively affect ecosystems and economies around the world. The deployment of resistant genotypes for combating introduced diseases typically relies on breeding programs that can take decades to complete. To reflect how this process can be accelerated, we employed a genome-wide association mapping of ca. 1,000 resequenced Populus trichocarpa trees individually challenged with Sphaerulina musiva, an invasive fungal pathogen. Among crucial associations, three loci associated with resistance were identified and predicted to encode one putative membrane-bound L-type receptor-like kinase and two receptor-like proteins. A susceptibility-associated locus was predicted to encode a putative G-type D-mannose–binding receptor-like kinase. Multiple lines of evidence, including allele analysis, transcriptomics, binding assays, and overexpression, support the hypothesized function of these candidate genes in the P. trichocarpa response to S. musiva.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Electron doping of a double-perovskite flat-band system

Electronic structure calculations indicate that the Sr 2 FeSbO 6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary subbands with weak kinetic electron hopping plus a flat subband that can be attributed to the lattice geometry and orbital interference. To place the Fermi energy in that flat band, electron-doped samples with formulas Sr 2- x La x FeSbO 6 (0 ≤ x ≤ 0.3) were synthesized, and their magnetism and ambient temperature crystal structures were determined by high-resolution synchrotron X-ray powder diffraction. All materials appear to display an antiferromagnetic-like maximum in the magnetic susceptibility, but the dominant spin coupling evolves from antiferromagnetic to ferromagnetic on electron doping. Which of the three subbands or combinations is responsible for the behavior has not been determined.

Science & Technology - Other Topics↗
DOE OSTI2024

Diamond surface functionalization via visible light–driven C–H activation for nanoscale quantum sensing

Nitrogen-vacancy (NV) centers in diamond are a promising platform for nanoscale NMR sensing. Despite significant progress toward using NV centers to detect and localize nuclear spins down to the single spin level, NV-based spectroscopy of individual, intact, arbitrary target molecules remains elusive. Such sensing requires that target molecules are immobilized within nanometers of NV centers with long spin coherence. The inert nature of diamond typically requires harsh functionalization techniques such as thermal annealing or plasma processing, limiting the scope of functional groups that can be attached to the surface. Solution-phase chemical methods can be readily generalized to install diverse functional groups, but they have not been widely explored for single-crystal diamond surfaces. Moreover, realizing shallow NV centers with long spin coherence times requires highly ordered single-crystal surfaces, and solution-phase functionalization has not yet been shown with such demanding conditions. In this work, we report a versatile strategy to directly functionalize C–H bonds on single-crystal diamond surfaces under ambient conditions using visible light, forming C–F, C–Cl, C–S, and C–N bonds at the surface. This method is compatible with NV centers within 10 nm of the surface with spin coherence times comparable to the state of the art. As a proof-of-principle demonstration, we use shallow ensembles of NV centers to detect nuclear spins from surface-bound functional groups. Our approach to surface functionalization opens the door to deploying NV centers as a tool for chemical sensing and single-molecule spectroscopy.

Science & Technology - Other Topics↗
DOE OSTI2025

Resonance-stabilized radical clustering bridges the gap between gaseous precursors and soot in the inception stage

Carbonaceous particles are widespread in combustion, atmospheric, extraterrestrial, and nanomaterials environments. Resonance-stabilized radicals (RSRs) are commonly identified in fuel combustion and pyrolysis processes and play an essential role in carbonaceous particle formation. Despite their importance, comprehensive experimental and mechanistic understanding of particle inception through RSR reactions is lacking. This work investigated particle size distribution, chemical composition, and thermal behavior of soot particles generated by the flow reactor pyrolysis reactions of typical RSRs, in particular, 1-indenyl, 1-methylnaphthyl, and 2-methylnaphthyl radicals, and by the pyrolysis of hydrocarbons with a variety of structures. Particle size distributions show soot particles with mobility diameters in an incipient-particle range of 1.3 to 1.6 nm. Laser desorption/ionization mass spectrometry results suggest that soot products consist of much larger covalently bound clusters (CBCs) than those observed in the gas phase. Under our experimental conditions, the CBCs exhibit a phase transition for particles with calculated molecular diameters of around 1.5 nm. Evaporation experiments and thermogravimetric analysis of the soot products reveal distinct thermal characteristics for small and large CBCs. These results implicate CBCs as bridges between gas-phase species and soot particles. The present work provides a soot-inception mechanism called RSR clustering (RSRC) that is characterized by the reactive clustering of RSRs. The RSRC mechanism contrasts with conventional soot formation models that attribute soot inception primarily to the aggregation of large-size polycyclic aromatic hydrocarbons.

carbonaceous particle↗
DOE OSTI2018

Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods

An effective Hamiltonian scheme combined with a GPU implementation of the linear-scaling three-dimensional fragment (LS3DF) method is used to compute electronic properties of two topological objects in a nanocomposite: an electrical vortex coexisting with spontaneous electrical polarization over a wide temperature range and an electrical skyrmion over a range of applied electric fields. Temperature control of the vortex provides substantially larger range of control of bandgap and band alignment than field control of the skyrmion. Using temperature and electric fields to manipulate polarization and bond angle distortion in different component materials provides a handle for bandgap engineering in such nanostructures.

Materials Science↗
DOE OSTI2015

Phosphorylation of RACK1 in plants

Receptor for Activated C Kinase 1 (RACK1) is a versatile scaffold protein that interacts with a large, diverse group of proteins to regulate various signaling cascades. RACK1 has been shown to regulate hormonal signaling, stress responses and multiple processes of growth and development in plants. However, little is known about the molecular mechanism underlying these regulations. Recently, it has been demonstrated that Arabidopsis RACK1 is phosphorylated by an atypical serine/threonine protein kinase, WITH NO LYSINE 8 (WNK8). Furthermore, RACK1 phosphorylation by WNK8 negatively regulates RACK1 function by influencing its protein stability. In conclusion, these findings promote a new regulatory system in which the action of RACK1 is controlled by phosphorylation and subsequent protein degradation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Photometric properties for selected Algol-type binaries. VII. V404 and with magnetic activity

We present new CCD light curves of the short-period Algol-type eclipsing binary V404 And obtained in 2009-2011. The time-resolving multiple BVRI color light curves of the year 2011 with full phase coverage were analyzed simultaneously using the latest Wilson-Devinney program. We concluded that the configuration of two starspots on the primary is the most reliable explanation for the light curve distortions observed in 2011. Based on the new photometric solution, we further applied the spot model to explain the other light curves, including the previously published R-band light curves. We revealed that the starspots changed on a long timescale in terms of the spot parameters and the differences between Max. I and Max. II. Moreover, the O – C diagram spanning about 15 yr shows an upward parabola, which indicates a secular increase in the orbital period of V404 And. The orbital period increases at a rate of dP/dt = 5.3(0.3) × 10{sup –7} days yr{sup –1}, which might be interpreted by the angular momentum exchange via magnetic activity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Photometric properties for selected algol-type binaries. VIII. The triple systems DI Peg and AF Gem revisited

New extensive photometry for two triple binary stars, DI Peg and AF Gem, was performed from 2012 October to 2013 January, with two small telescopes at Xinglong station (XLs) of NAOC. From new multi-color observations and previously published ones in literature, the photometric models were (re)deduced using the updated Wilson-Devinney code. The results indicated that the low third lights exist in two classic Algol-type binaries, whose fill-out factors for the more massive components are f{sub p} = 78.2(± 0.4)% for DI Peg, and f{sub p} = 69.0(± 0.3)% for AF Gem, respectively. Through analyzing the O–C curves, the orbital periods for two binaries change in the complicated mode. The period of DI Peg possibly appears to show two light-time orbits, whose modulated periods are P {sub 3} = 54.6(± 0.5) yr and P {sub 4} = 23.0(± 0.6) yr, respectively. The inferred minimum masses for the inner and outer sub-stellar companions are M {sub in} = 0.095 M {sub ☉} and M {sub out} = 0.170 M {sub ☉}, respectively. Therefore, DI Peg may be a quadruple star. The orbital period of AF Gem appears to show a continuous period decrease or a cyclic variation; the latter may be preferable. The cyclic oscillation, with a period of 120.3(± 2.5) yr, may be attributed to the light-time effect due to the third body. This kind of additional companion may extract angular momentum from the central system, which may play a key role in the evolution of the binary.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE BALDWIN EFFECT IN THE NARROW EMISSION LINES OF ACTIVE GALACTIC NUCLEI

The anti-correlations between the equivalent widths of emission lines and the continuum luminosity in active galactic nuclei (AGNs), known as the Baldwin effect, are well established for broad lines, but are less well studied for narrow lines. In this paper we explore the Baldwin effect of narrow emission lines over a wide range of ionization levels and critical densities using a large sample of broad-line, radio-quiet AGNs taken from Sloan Digital Sky Survey Data Release 4. These type 1 AGNs span three orders of magnitude in continuum luminosity. We show that most narrow lines show a similar Baldwin effect slope of about -0.2, while the significant deviations of the slopes for [N II] {lambda}6583, [O II] {lambda}3727, [Ne V] {lambda}3425, and the narrow component of H{alpha} can be explained by the influence of metallicity, star formation contamination, and possibly by the difference in the shape of the UV-optical continuum. The slopes do not show any correlation with either the ionization potential or the critical density. We show that a combination of 50% variations in continuum near 5100 A and a lognormal distribution of observed luminosity can naturally reproduce a constant Baldwin effect slope of -0.2 for all narrow lines. The variations of the continuum could be due to variability, intrinsic anisotropic emission, or an inclination effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A SEARCH FOR 95 GHz CLASS I METHANOL MASERS IN MOLECULAR OUTFLOWS

We have observed a sample of 288 molecular outflow sources including 123 high-mass and 165 low-mass sources in order to search for class I methanol masers at the 95 GHz transition and to investigate the relationship between outflow characteristics and class I methanol maser emission with the Purple Mountain Observatory 13.7 m radio telescope. Our survey detected 62 sources with 95 GHz methanol masers above a 3{sigma} detection limit, which includes 47 high-mass sources and 15 low-mass sources. Therefore, the detection rate is 38% for high-mass outflow sources and 9% for low-mass outflow sources, suggesting that class I methanol masers are relatively easily excited in high-mass sources. There are 37 newly detected 95 GHz methanol masers (including 27 high-mass and 10 low-mass sources), 19 of which are newly identified (i.e., first identification) class I methanol masers (including 13 high-mass and 6 low-mass sources). A statistical analysis of the distributions of maser detections with the outflow parameters reveals that the maser detection efficiency increases with the outflow properties (e.g., mass, momentum, kinetic energy, mechanical luminosity of outflows, etc.). Systematic investigations of the relationships between the intrinsic luminosity of methanol masers and the outflow properties (including mass, momentum, kinetic energy, bolometric luminosity, and mass-loss rate of the central stellar sources) indicate a positive correlation. This further supports the theory that class I methanol masers are collisionally pumped and associated with shocks when outflows interact with the surrounding ambient medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires

Electronic structures of (4, n) and (m, 4) (the NW has m layers parallel to the {1 1 1} facet and n layers parallel to {1 1 0}) Si/Ge core/shell nanowires (NWs) along the [1 1 2] direction with cross-sectional aspect ratio (m/n) from 0.36 to 2.25 are studied by first-principles calculations. An indirect to direct band gap transition is observed as m/n decreases, and the critical values of m/n and diameter for the transition are also estimated. The size of the band gap also depends on the aspect ratio. These results suggest that m/n plays an important role in modulating the electronic properties of the NWs.

36 MATERIALS SCIENCE↗