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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Transient pattern formation in an active matter contact poisoning model

Abstract One of the most notable features in repulsive particle based active matter systems is motility-induced-phase separation (MIPS) where a dense, often crystalline phase and low density fluid coexist. Most active matter studies involve time-dependent activity; however, there are many active systems where individual particles transition from living or moving to dead or nonmotile due to lack of fuel, infection, or poisoning. Here we consider an active matter particle system at densities where MIPS does not occur. When we add a small number of infected particles that can poison other particles, rendering them nonmotile, we find a rich variety of time dependent pattern formation, including MIPS, a wetting phase, and a fragmented state formed when mobile particles plow through a nonmotile packing. We map the patterns as a function of time scaled by epidemic duration, and show that the pattern formation is robust for a wide range of poisoning rates and activity levels. We also show that pattern formation does not occur in a random death model, but requires the promotion of nucleation by contact poisoning. Our results should be relevant to biological and active matter systems where there is some form of poisoning, death, or transition to nonmotility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Solar Position Model for use in DIORAMA

The DIORAMA code requires the solar position relative to earth in order to compute GPS satellite orientation. The present document describes two functions that compute the unit vector from either the center of the Earth to the Sun or from any observer’s position to the Sun at some specified time. Another function determines if a satellite lies within the Earth’s shadow umbra. Similarly, functions determine the position of the moon and whether a satellite lies within the Moon’s shadow umbra.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Time-dependent outgassing and impurities in the NASA Lewis Bumpy Torus

In the investigation about 1000 mass spectra were taken with the aid of a quadrupole mass filter. Attention was given to the determination of the densities of impurities as functions of time during operation. Studies of (almost) steady-state spectra were conducted. Analyses of the gas released when cold surfaces were allowed to warm up were also carried out. The results of the investigation suggest that the outgassing is diffusion-controlled.

Persson, H.↗
NASA NTRS1987

Use of a minimum rate of change formalism to quantify variability of extragalactic X-ray sources

A method to obtain rigorous, quantitative constraints on the rate of variability is suggested. The method is motivated by the case when the existence of time variability is unequivocal, but the statistical uncertainties are too large to apply more direct methods such as power spectrum analysis. Conceptually the data are fitted to a function of time and a set of free parameters. The method of Lagrange multipliers is used to solve for that parameter set which minimizes the value of the derivative at time t(m). The result can be related physically to the minimum efficiency with which rest mass must be converted to radiation energy. Slightly different formulations of the general principal are used to estimate maximum source size scales associated with the variability.

Schwartz, Daniel A.↗
NASA NTRS1987

An investigation of stellar coronae with AXAF

Questions concerning the phenomenon of stellar coronae are discussed together with the physical parameters essential to model stellar coronae and the different AXAF instruments assigned for measurements of these parameters. As an illustration of what AXAF will be able to accomplish, three specific examples of studies by AXAF are described. These include coronal modeling for a bright X-ray source such as HR 1099, using spectra obtained by AXAF; time-resolved spectroscopy of AR Lacertae and YY Geminormum during their eclipses, to use the spectra for the identification and modeling of individual geometrical physical structures on these stars; and time-resolved spectroscopy during stellar flares to obtain high-resolution spectra which will make it possible to infer the changes in the flaring plasma temperatures as a function of time.

Linsky, Jeffrey L.↗
NASA NTRSDate not supplied

Optimization Algorithms as Quantum Performance Benchmarks

Combinatorial optimization is anticipated to be one of the primary use cases for quantum computation in the coming years. The Quantum Approximate Optimization Algorithm (QAOA) and Quantum Annealing (QA) have the potential to demonstrate significant run-time performance benefits over current state-of-the-art solutions. Using existing methods for characterizing classical optimization algorithms, we analyze solution quality obtained by solving Max-Cut problems using a quantum annealing device and gate-model quantum simulators and devices. This is used to guide the development of an advanced benchmarking framework for quantum computers designed to evaluate the trade-off between run-time execution performance and the solution quality for iterative hybrid quantum-classical applications. The framework generates performance profiles through effective visualizations that show performance progression as a function of time for various problem sizes and illustrates algorithm limitations uncovered by the benchmarking approach. The framework is an enhancement to the existing open-source QED-C Application-Oriented Benchmark suite and can connect to the open-source analysis libraries. The suite can be executed on various quantum simulators and quantum hardware systems.

benchmarking↗
DOE OSTI2023

Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Calibration of the charge and energy loss per unit length of the MicroBooNE liquid argon time projection chamber using muons and protons

In this paper, we describe a method used to calibrate the position- and time-dependent response of the MicroBooNE liquid argon time projection chamber anode wires to ionization particle energy loss. The method makes use of crossing cosmic-ray muons to partially correct anode wire signals for multiple effects as a function of time and position, including cross-connected TPC wires, space charge effects, electron attachment to impurities, diffusion, and recombination. The overall energy scale is then determined using fully-contained beam-induced muons originating and stopping in the active region of the detector. Using this method, we obtain an absolute energy scale uncertainty of 2% in data. We use stopping protons to further refine the relation between the measured charge and the energy loss for highly-ionizing particles. This data-driven detector calibration improves both the measurement of total deposited energy and particle identification based on energy loss per unit length as a function of residual range. As an example, the proton selection efficiency is increased by 2% after detector calibration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

SU-E-I-24: Method for CT Automatic Exposure Control Verification

Purpose: Design of a phantom and a simple method for the automatic exposure control (AEC) verification in CT. This verification is included in the computed tomography (CT) Spanish Quality Assurance Protocol. Methods: The phantom design is made from the head and the body phantom used for the CTDI measurement and PMMA plates (35×35 cm2) of 10 cm thickness. Thereby, three different thicknesses along the longitudinal axis are obtained which permit to evaluate the longitudinal AEC performance. Otherwise, the existent asymmetry in the PMMA layers helps to assess angular and 3D AEC operation.Recent acquisition in our hospital (August 2014) of Nomex electrometer (PTW), together with the 10 cm pencil ionization chamber, led to register dose rate as a function of time. Measurements with this chamber fixed at 0° and 90° on the gantry where made on five multidetector-CTs from principal manufacturers. Results: Individual analysis of measurements shows dose rate variation as a function of phantom thickness. The comparative analysis shows that dose rate is kept constant in the head and neck phantom while the PMMA phantom exhibits an abrupt variation between both results, being greater results at 90° as the thickness of the phantom is 3.5 times larger than in the perpendicular direction. Conclusion: Proposed method is simple, quick and reproducible. Results obtained let a qualitative evaluation of the AEC and they are consistent with the expected behavior. A line of future development is to quantitatively study the intensity modulation and parameters of image quality, and a possible comparative study between different manufacturers.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1987

Calculated viscosity-distance dependence for some actively flowing lavas

The importance of viscosity as a gauge of the various energy and momentum dissipation regimes of lava flows has been realized for a long time. Nevertheless, despite its central role in lava dynamics and kinematics, it remains among the most difficult of flow physical properties to measure in situ during an eruption. Attempts at reconstructing the actual emplacement viscosities of lava flows from their solidified topographic form are difficult. Where data are available on the position of an advancing flow front as a function of time, it is possible to calculate the effective viscosity of the front as a function of distance from the vent, under the assumptions of a steady state regime. As an application and test of an equation given, relevant parameters from five recent flows on Mauna Loa and Kilauea were utilized to infer the dynamic structure of their aggregate flow front viscosity as they advanced, up to cessation. The observed form of the viscosity-distance relation for the five active Hawaiian flows examined appears to be exponential, with a rapid increase just before the flows stopped as one would expect.

Pieri, David↗
NASA NTRS1992

The simulated features of heliospheric cosmic-ray modulation with a time-dependent drift model. I - General effects of the changing neutral sheet over the period 1985-1990

A time-dependent drift model is used to simulate the heliospheric modulation of galactic cosmic rays, with emphasis on the effects of the wavy heliospheric neutral sheet (HNS) as a function of time during the period 1985-1990. The model predicted a clearly defined time difference between the time when minimum modulation occurred at earth and at radial distances farther away from the sun, indicating that the HNS plays an important part in establishing this observed time delay. The movements of the Voyager 1 and 2 and Pioneer 10 spacecraft were simulated in order to calculate instantaneous radial and latitudinal gradients. The time dependencies of these gradients were found to follow the observations well. The model study indicates that the HNS cannot be ignored, especially during periods of low to moderate solar activity, when the modulation of cosmic rays is described.

Potgieter, M. S.↗
NASA NTRS2011

3D Orbit Visualization for Earth-Observing Missions

This software visualizes orbit paths for the Orbiting Carbon Observatory (OCO), but was designed to be general and applicable to any Earth-observing mission. The software uses the Google Earth user interface to provide a visual mechanism to explore spacecraft orbit paths, ground footprint locations, and local cloud cover conditions. In addition, a drill-down capability allows for users to point and click on a particular observation frame to pop up ancillary information such as data product filenames and directory paths, latitude, longitude, time stamp, column-average dry air mole fraction of carbon dioxide, and solar zenith angle. This software can be integrated with the ground data system for any Earth-observing mission to automatically generate daily orbit path data products in Google Earth KML format. These KML data products can be directly loaded into the Google Earth application for interactive 3D visualization of the orbit paths for each mission day. Each time the application runs, the daily orbit paths are encapsulated in a KML file for each mission day since the last time the application ran. Alternatively, the daily KML for a specified mission day may be generated. The application automatically extracts the spacecraft position and ground footprint geometry as a function of time from a daily Level 1B data product created and archived by the mission s ground data system software. In addition, ancillary data, such as the column-averaged dry air mole fraction of carbon dioxide and solar zenith angle, are automatically extracted from a Level 2 mission data product. Zoom, pan, and rotate capability are provided through the standard Google Earth interface. Cloud cover is indicated with an image layer from the MODIS (Moderate Resolution Imaging Spectroradiometer) aboard the Aqua satellite, which is automatically retrieved from JPL s OnEarth Web service.

Jacob, Joseph C.↗
DOE OSTI2019

Regenesis and quantum traversable wormholes

Recent gravity discussions of a traversable wormhole indicate that in holographic systems signals generated by a source could reappear long after they have dissipated, with the need of only performing some simple operations. In this paper we argue the phenomenon, to which we refer as “regenesis”, is universal in general quantum chaotic many-body systems, and elucidate its underlying physics. The essential elements behind the phenomenon are: (i) scrambling which in a chaotic system makes out-of-time-ordered correlation functions (OTOCs) vanish at large times, (ii) the entanglement structure of the state of the system. The latter aspect also implies that the regenesis phenomenon requires fine tuning of the initial state. Compared to other manifestations of quantum chaos such as the initial growth of OTOCs which deals with early times, and a random matrix-type energy spectrum which reflects very large time behavior, regenesis concerns with intermediate times, of order the scrambling time of a system. We also study the phenomenon in detail in general two-dimensional conformal field theories in the large central charge limit, and highlight some interesting features including a resonant enhancement of regenesis signals near the scrambling time and their oscillations in coupling. Finally, we discuss gravity implications of the phenomenon for systems with a gravity dual, arguing that there exist regimes for which traversability of a wormhole is quantum in nature, i.e. cannot be associated with a semi-classical spacetime causal structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides

Growing interest in next generation molten salt nuclear reactors necessitates a fundamental understanding of the chemical and physico-chemical properties of fission products, including elements of the lanthanide series. In this study, we probed coordination environment of Eu, Gd, Tb, and Dy in their chloride salts with both laboratory and synchrotron scale X-ray absorption spectroscopy (XAS). Here the aerobic melting was carried out with LnCl 3 ·nH 2 O, where Ln is Eu, Gd, Tb, and Dy, and yielded predominant formation of oxychlorides (LnOCl), that was confirmed by extended X-ray absorption fine structure (EXAFS) analysis and X-ray diffraction (XRD). Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations were performed to obtain ground state structures, lattice parameters, and to simulate L 3 -edge XANES (X-ray absorption near edge structure) spectra of the LnCl 3 ·nH 2 O and LnOCl. A blue shift, initially predicted by our calculations, was also observed for the experimental Ln L 3 -edge XANES spectra of the hydrated trichlorides vs oxychlorides, highlighting the power of combining the predictive ability of theory with experiment to elucidate the properties of the compounds of interest. The blue shift is indicative of structural stabilization of LnCl 3 ·nH 2 O due to higher symmetry compared with LnOCl. To the best of knowledge, this is a first study providing the framework for fundamental insights into the structure of Ln trichlorides and oxychlorides in support of future characterization of lanthanides in the molten salt environment.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals

In the framework of density functional theory (DFT), the lowest triplet excited state (T1) can be evaluated using multiple formulations, the most straightforward of which are unrestricted density functional theory (UDFT) and time-dependent density functional theory (TDDFT). Assuming the exact exchange-correlation (XC) functional is applied, UDFT and TDDFT provide identical energies for T1 ( ET), which is also a constraint that we require our XC functionals to obey. However, this condition is not satisfied by most of the popular XC functionals, leading to inaccurate predictions of low-lying, spectroscopically and photochemically important excited states, such as T1 and the lowest singlet excited state (S1). Inspired by the optimal tuning strategy for frontier orbital energies [T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 2009, 131, 2818], we proposed a novel and nonempirical prescription of constructing an XC functional in which the agreement between UDFT and TDDFT in ET is strictly enforced. Referred to as "triplet tuning", our procedure allows us to formulate the XC functional on a case-by-case basis, using the molecular structure as the exclusive input, without fitting to any experimental data. The first triplet tuned XC functional, TT-ωPBEh, is formulated as a long-range-corrected (LRC) hybrid of Perdew-Burke-Ernzerhof (PBE) and Hartree-Fock (HF) functionals [M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 2009, 130, 054112] and tested on four sets of large organic molecules. Compared to existing functionals, TT-ωPBEh manages to provide more accurate predictions for key spectroscopic and photochemical observables, including but not limited to ET, the optical band gap ( ES), the singlet-triplet gap (Δ EST), and the vertical ionization potential ( I⊥), as it adjusts the effective electron-hole interactions to arrive at the correct excitation energies. This promising triplet tuning scheme can be applied to a broad range of systems that were notorious in DFT for being extremely challenging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

NO Degradation on the Anatase TiO 2 (001) Surface in the Presence of Water

Nitric oxide (NO) is known to degrade to nitric acid (HNO 3 ) on anatase TiO2 facets under visible light irradiation in the presence of water. However, the exact role that water plays in this photoreaction is not fully understood. Here, by employing the density functional theory (DFT) and time-dependent density functional tight binding (TD-DFTB), we show the viability of two suggested degradation pathways involving water. Both reaction pathways are triggered by a charge transfer excitation from the NO molecule to the TiO 2 surface. In one of them, NO interacts with dissociated water molecules adsorbed on the surface to form HONO + , whereas for the second pathway, NO is oxidized to NO 2 + by capturing one oxygen atom from the substrate. Both HONO and NO 2 are known byproducts in the photodegradation of NO, which further react with adsorbed water to finally produce HNO 3 . We also demonstrate by means of nudged elastic band calculations that these reactions are unlikely to happen without illumination.

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

Rational Design of Dithienopicenocarbazole-Based Dyes and a Prediction of Their Energy-Conversion Efficiency Characteristics for Dye-Sensitized Solar Cells

Here, a series of metal-free organic donor-acceptor (D-A) derivatives (ME01-ME06) of the known dye C281 were designed using first principles calculations in order to evaluate their potential for applications in dye-sensitized solar cells (DSSCs). Their physical and electronic properties were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). These include molecular properties that are required to assess the feasibility of a dye to function in DSSCs: UV/vis absorption spectra, light-harvesting efficiency (LHE), and driving forces of electron injection (Δ G inj ). ME01, ME02, and ME04 are predicted to exhibit broad absorption optical spectra that cover the entire visible range, rendering these three dyes promising DSSC prospects. Device-relevant calculations on these three short-listed dyes and the parent dye C281 were then performed, whereupon the dye molecules were adsorbed onto anatase TiO 2 surfaces to form the DSSC working electrode. Associated DSSC device characteristics of this dye…TiO 2 interfacial structure were determined. These include the light-harvesting efficiency, the number of injected electrons, the electron-injection lifetime, and the quantum energy alignment of the adsorbed dye molecule to that of its device components. In turn, these calculated parameters enabled the derivation of the DSSC device performance parameters: short-circuit current density, J SC , incident photon-to-electron conversion efficiency, IPCE, and open-circuit voltage, V OC . Thus, we demonstrate a systematic ab initio approach to screen rationally designed D-A dyes with respect to their potential applicability in high-performance DSSC devices.

14 SOLAR ENERGY↗