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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy

The solution structures of highly active Ir water-oxidation catalysts are elucidated herein by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by 1 H and 17 O NMR, EPR, resonance Raman and UV–vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

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

Silver nanoparticles on nanopatterned LiF(110) surface studied by extreme ultraviolet light scattering

A LiF(110) surface featuring a ridge-and-valley nanopatterned structure periodic along the [−1,1,0] direction (period and height of the order of 30 nm and 10 nm, respectively) formed by [001] macrosteps exposing (100) and (010) facets was functionalized by rows of Ag nanoparticles and studied by elastic light scattering in the energy range 50–100 eV. Families of diffraction efficiencies curves were taken at grazing incidence angle and fixed photon energy as a function of scattering angle, and elastic scattering curves were taken at fixed scattering angle as a function of energy. The scattering curves presented well-defined features ascribable to the periodicities of the surface, or equivalently to the reciprocal q{sub X} vectors correlated with the power spectral density features of topological images of atomic force microscopy. Other characteristics of the functionalized surface, including the height of ridge-valley profile, the Ag nanoparticle dimensions, and the material distribution in the scattering plane, were obtained by fitting the experimental zero and first order efficiency curves to simulation results of a parameterized model. The simulations were carried out adapting an in-house code based on the electromagnetic differential method, and the different material properties were taken into account by a space dependent complex dielectric constant. Information along the direction perpendicular to the scattering plane was not accessible but morphological insights were obtained combining light diffraction with atomic force microscopy. The results indicate nanoparticles with a quasi-ellipsoidal shape prolate along the ridge direction with minor and major axes of ∼12 nm and ∼21 nm, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Spectral analysis and kinetic modeling of radioluminescence in air and nitrogen

Here, in this article we present a quantitative analysis of the second positive system of molecular nitrogen and the first negative system of the molecular nitrogen cation excited in the presence of ionizing radiation. Optical emission spectra of atmospheric air and nitrogen surrounding 210 Po sources were measured from 250 to 400 nm. Multi-Boltzmann and non-Boltzmann vibrational distribution spectral models were used to determine the vibrational temperature and vibrational distribution function of the emitting N 2 (C 3 Π u ) and N 2 + (B 2 Σ + u ) states. A zero-dimensional kinetic model, based on the electron energy distribution function (EEDF) and steady-state excitation and de-excitation of N 2 (X 1 Σ + g ), N 2 + (B 2 Σ + u ), N 2 + (X 2 Σ + g ), N 4 + , O 2 + , and N 2 (C 3 Π u , v), was developed for the prediction of the relative spectral intensity of both the N 2 + (B 2 Σ + u → X 2 Σ + g ) emission band and the vibrational bands of N 2 (C 3 Π u → B 3 Π g ) for comparison with the experimental data.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2013

Experimental verification of the Boltzmann relation in confined plasmas: Comparison of noble and molecule gases

Experimental verification of the Boltzmann relation is performed in argon and oxygen gas inductively coupled plasmas from the measurements of both the spatial electron currents (as a fluid approach) and the electron energy probability functions (EEPFs, as a kinetic approach). At a low gas pressure of 10 mTorr, the measured electron currents are spatially uniform, and the EEPFs in the total electron energy scale are identical, which indicate that the Boltzmann relation is valid at both the argon and oxygen gases. As the gas pressure increases to 30-40 mTorr, however, the Boltzmann relation is broken in the oxygen gas discharge, while the Boltzmann relation is still valid in the argon gas discharge. This different variation in the oxygen gas discharge is mainly due to the presence of various inelastic collisions in the entire electron energy region, which causes the transition of the electron kinetics from a non-local to a local regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

ANISOTROPY OF TeV COSMIC RAYS AND OUTER HELIOSPHERIC BOUNDARIES

Cosmic rays in the energy range from about tens of GeV to several hundreds of TeV are observed on Earth, with an energy-dependent anisotropy of order 0.01%-0.1% and a consistent topology that appears to significantly change at higher energy. The nearest and most recent galactic cosmic-ray sources might stochastically dominate the observation and possibly explain a change in orientation of the anisotropy as a function of energy. However, the diffusion approximation is not able to explain its non-dipolar structure and, in particular, the significant contribution of small angular scale features. Particle propagation within the mean free path in the local interstellar medium might have a major role in determining the properties of galactic cosmic rays, such as their arrival distribution. In particular, scattering on perturbations induced in the local interstellar magnetic field by the heliosphere wake may cause a re-distribution of anisotropic cosmic rays below about 100 TeV toward the direction of the elongated heliotail and of the local interstellar magnetic field in the outer heliosphere. Such scattering processes are considered responsible for the observed TeV cosmic-ray global anisotropy and its fine angular structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

IMPLICATIONS OF MASS AND ENERGY LOSS DUE TO CORONAL MASS EJECTIONS ON MAGNETICALLY ACTIVE STARS

Analysis of a database of solar coronal mass ejections (CMEs) and associated flares over the period 1996-2007 finds well-behaved power-law relationships between the 1-8 A flare X-ray fluence and CME mass and kinetic energy. We extrapolate these relationships to lower and higher flare energies to estimate the mass and energy loss due to CMEs from stellar coronae, assuming that the observed X-ray emission of the latter is dominated by flares with a frequency as a function of energy dn/dE = kE {sup -{alpha}}. For solar-like stars at saturated levels of X-ray activity, the implied losses depend fairly weakly on the assumed value of {alpha} and are very large: M-dot {approx}5 Multiplication-Sign 10{sup -10} M{sub sun} yr{sup -1} and E-dot {approx}0.1 L{sub sun}. In order to avoid such large energy requirements, either the relationships between CME mass and speed and flare energy must flatten for X-ray fluence {approx}> 10{sup 31} erg, or the flare-CME association must drop significantly below 1 for more energetic events. If active coronae are dominated by flares, then the total coronal energy budget is likely to be up to an order of magnitude larger than the canonical 10{sup -3} L {sub bol} X-ray saturation threshold. This raises the question of what is the maximum energy a magnetic dynamo can extract from a star? For an energy budget of 1% of L {sub bol}, the CME mass loss rate is about 5 Multiplication-Sign 10{sup -11} M {sub Sun} yr{sup -1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Clustering and pasta phases in nuclear density functional theory

Nuclear density functional theory is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the nuclear interaction. An attractive feature of nuclear DFT is that it can be applied to both finite nuclei and pasta phases appearing in the inner crust of neutron stars. While nuclear pasta clusters in a neutron star can be easily characterized through their density distributions, the level of clustering of nucleons in a nucleus can often be difficult to assess. To this end, we use the concept of nucleon localization. We demonstrate that the localization measure provides us with fingerprints of clusters in light and heavy nuclei, including fissioning systems. Furthermore we investigate the rod-like pasta phase using twist-averaged boundary conditions, which enable calculations in finite volumes accessible by state of the art DFT solvers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Search for deterministic pulse trends in gamma ray burst temporal profiles

Most cosmic gamma-ray burst temporal profiles appear to be comprised of several individual pulses, many of which overlap. It is advantageous to deconvolve the temporal structures into their constituent pulses, and thereby investigate the shape, intensity and temporal distributions of the pulses as a function of energy. Such fundamental pulse descriptors would provide constraints for theoretical modeling of the burst emission process, such as indications of source size, optical depth and geometry, as a function of time. We have developed a deconvolution algorithm which treats sequences of pulse shapes that change deterministically. The algorithm, a generalization of autoregressive techniques, has been applied to a few bright bursts observed by BATSE. Results indicate that, even within short intervals, constituent pulses are not self-similarly shaped, nor do pulse shapes evolve in a simple manner throughout a burst. Hence, the direction of our future work on pulse deconvolution will focus on analysis methods which allow pulse shape to vary.

Norris, J. P.↗
DOE OSTI2022

Global calculation of two-neutrino double- β decay within the finite amplitude method in nuclear density functional theory

Two-neutrino double-beta (2νββ) decay has been used to constrain the neutron-proton part of effective interactions, which in turn is used to compute the nuclear matrix elements for neutrinoless double-beta decay, the observation of which would have important consequences for fundamental physics. We carefully examine 2νββ matrix elements within the proton-neutron quasiparticle random-phase approximation with nuclear energy density functionals. Here we work with functionals that are fit globally to single-beta-decay half-lives and charge-exchange giant-resonance energies, but not to 2νββ half-lives themselves, to evaluate the 2νββ nuclear matrix elements for all important nuclei, including those whose half-lives have not yet been measured. Such a comprehensive evaluation in large model spaces without configuration truncation requires an efficient computational scheme; we employ a double contour integration within the finite amplitude method. The results generally reproduce the nuclear matrix element extracted from half-lives well, without the use of any of those half-lives in the fitting procedure. We present predictions of the matrix elements in a total of 27 nuclei with half-lives that are still unmeasured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Effective field theory analysis of the Coulomb breakup of the one-neutron halo nucleus $$^{19}$$C

Abstract We analyse the Coulomb breakup of $$^{19}$$ 19 C measured at 67 A MeV at RIKEN. We use the Coulomb-Corrected Eikonal (CCE) approximation to model the reaction and describe the one-neutron halo nucleus $$^{19}$$ 19 C within Halo Effective Field Theory (Halo EFT). At leading order we obtain a fair reproduction of the measured cross section as a function of energy and angle. The description is insensitive to the choice of optical potential, as long as it accurately represents the size of $${}^{18}$$ 18 C. It is also insensitive to the interior of the $${}^{19}$$ 19 C wave function. Comparison between theory and experiment thus enables us to infer asymptotic properties of the ground state of $$^{19}$$ 19 C: these data put constraints on the one-neutron separation energy of this nucleus and, for a given binding energy, can be used to extract an asymptotic normalisation coefficient (ANC). These results are confirmed by CCE calculations employing next-to-leading order Halo EFT descriptions of $${}^{19}$$ 19 C: at this order the results for the Coulomb breakup cross section are completely insensitive to the choice of the regulator. Accordingly, this reaction can be used to constrain the one-neutron separation energy and ANC of $${}^{19}$$ 19 C.

Physics↗
DOE OSTI2015

Inverse patchy colloids with two and three patches. Analytical and numerical study

We propose an analytical solution of the multi-density Ornstein-Zernike equation supplemented by the associative Percus-Yevick closure relations specifically designed to describe the equilibrium properties of the novel class of patchy colloidal particles represented by the inverse patchy colloids with arbitrary number of patches. Using Baxter’s factorization method, we reduce solution of the problem to the solution of one nonlinear algebraic equation for the fraction of the particles with one non-bonded patch. We present closed-form expressions for the structure (structure factor) and thermodynamic (internal energy) properties of the system in terms of this fraction (and parameters of the model). We perform computer simulation studies and compare theoretical and computer simulation predictions for the pair distribution function, internal energy, and number of single and double bonds formed in the system, for two versions of the model, each with two and three patches. We consider the models with formation of the double bonds blocked by the patch-patch repulsion and the models without patch-patch repulsion. In general very good agreement between theoretical and computer simulation results is observed.

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

Linking energy-cyber-physical systems with occupancy prediction and interpretation through WiFi probe-based ensemble classification

With the rapid advances in sensing and digital technologies, cyber-physical systems are regarded as the most viable platforms for improving building design and management. Researchers investigated the possibility of integrating energy management systems with cyber-physical systems to form energy-cyber-physical systems in order to promote building energy management. However, minimizing energy consumption while fulfilling building functions for energy-cyber-physical systems is challenging due to the dynamics of building occupants. As occupant behavior is a major source of uncertainty for energy management, ignoring it often results in both energy waste caused by overheating and overcooling as well as discomfort due to insufficient thermal and ventilation services. To mitigate such uncertainties, this study proposes an occupancy-linked energy-cyber-physical system that incorporates WiFi probe-based occupancy detection. The proposed framework utilizes ensemble classification algorithms to extract three forms of occupancy information. It creates a data interface to link energy management systems and cyber-physical systems and allows for automated occupancy detection and interpretation by assembling multiple weak classifiers for WiFi signals. A validation experiment in a large office room was conducted to examine the performance of the proposed occupancy-linked energy-cyber-physical systems. The experiment and simulation results suggest that, with a proper classifier and occupancy data type, the proposed model can potentially save about 26.4% of energy consumption in cooling and ventilation demands.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Metabolic responses to increased temperatures in three semi-aquatic turtle species from the southeastern United States

Physiological maintenance of ectotherms is largely dependent on temperature. Abrupt changes in environmental conditions can cause shifts in energy budgets, with higher temperatures requiring more energy be devoted to maintenance functions, making less energy available for other activities. As a group, freshwater turtles are of conservation concern; thus, it is important to understand their physiological responses to temperature shifts, particularly given current climate change predictions. Here, we quantified metabolic rates (MR) for three species of semi-aquatic turtles that vary in their degree of terrestriality and propensity to aestivate: chicken turtles (Deirochelys reticularia), eastern mud turtles (Kinosternon subrubrum), and eastern musk turtles (Sternotherus odoratus). Metabolic trials were performed using a flow-through respirometer at three environmentally-relevant temperatures: 25°C, 30°C, and 35°C. As expected, MRs of turtles were significantly and positively associated with increases in mass and temperature. Pairwise comparisons revealed that D. reticularia exhibited significantly higher oxygen consumption rates (VO 2 ) relative to K. subrubrum, which had significantly higher VO 2 than S. odoratus. The combination of higher metabolic rates, the tendency to terrestrially aestivate, and declining quantity of high quality thermal habitats may place some semi-aquatic turtles at a disadvantage when considering future climate scenarios. Our findings, when combined with knowledge of other ecological traits, may be a useful tool for predicting relative sensitivities of turtle species to predicted climate change, particularly those species inhabiting seasonal wetlands.

Sternotherus odoratus↗
DOE OSTI2017

Thiophene Derivatives on Gold and Molecular Dissociation Processes

Here, we report a systematic study of thiophene derivatives on gold surfaces. These molecules are of interest in molecular electronics, and the characracteristics of the thiophene–electrode interface in devices needs to be understood as it affects electron transport characteristics. Some experiments indicated S–C bond scission in contact with metals resulting in disruption of the $π$-electron system that affects charge transport, which would also be affected by presence of split-off chemisorbed sulfur. We explored this dissociation aspect by photoemission for the case of monocrystalline Au(111) surfaces and Au films grown on mica for a series of polythiophenes molecules ( n T, n = 1–4, 6) as well as for α,ω-diquaterthiophene (DH 4 T) and dihexylsexithiophene (DH6T). The S 2p X-ray photoelectron spectroscopy peaks are found to have complex line shapes corresponding to S atoms with different core level binding energies (CLBE). Density functional theory calculations of adsorption energies and CLBEs were performed for various adsorption configurations of thiophene on a perfect Au(111) plane and for comparison, calculations were also performed for bithiophene, terthiophene, alkenethiol, alkenethiol chain, and a broken thiophene related metallocycle, incorporating an Au adatom and an S atom. On the basis of these results we relate the different contributions to the S 2p peak to intact molecules on different adsorption sites and broken molecules. Calculations in particular show that the CLBEs for intact thiophene (1T) can be the same as for the alkene and alkanethiol cases as opposed to usual assumptions in the literature. The existence of intact thiophenes is confirmed by the presence of clear $π$ resonance peaks in the near edge X-ray fine structure (NEXAFS) spectra. Spontaneous dissociation appears to a variable extent in different samples, and we tentatively relate this to the presence of a more or less large number of steps and defects sites. X-ray induced beam damage was investigated for 1T and 3T using an intense synchrotron beam of 260 eV photons, and showed changes in the S 2p spectra related to S–C bond scission.

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

Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model

The addition of dispersion corrections to density functionals is essential for accurate energy and geometry predictions. Among them, the D4 scheme is popular due to its low computational cost and high accuracy. However, due to its design, the D4 correction can occasionally lead to anomalies, such as unphysical curvature and bumps in the potential energy surface. We find these anomalies are common in the D4 model, although observable consequences are rarer than in the D3 model for reasons we explain. Nevertheless, we uncover instances of unphysical local minima and stationary points with the D4 scheme and propose two solutions that yield smoother dispersion energy as a function of nuclear position. One is trivial to implement, based on a smoother reparametrization of Gaussian weighting (D4S) to find the effective coordination number. The other replaces Gaussian weighting with soft linear interpolation (D4SL). These new approaches usually remove artificial extremum points, while maintaining accuracy.

Tkachenko, Nikolay V↗
DOE OSTI2013

Dielectric breakdown properties of SF{sub 6}-N{sub 2} mixtures at 0.01-1.6 MPa and 300-3000 K

The dielectric breakdown properties of SF{sub 6}-N{sub 2} mixtures were investigated at different concentrations of N{sub 2}, 0.01-1.6 MPa, and 300-3000 K. The equilibrium compositions of different SF{sub 6}-N{sub 2} mixtures at several gas pressures and temperatures up to 3000 K were first calculated by minimizing the Gibbs free energy under the assumptions of local thermodynamic and chemical equilibrium. The electron energy distribution function was then obtained using the composition data by Boltzmann equation analysis. It was found that adding N{sub 2} to SF{sub 6} gas can markedly reduce the kinetic energy of electrons at relatively high gas temperatures, which enhances the dielectric field strength. Finally, the critical reduced electric field (E/N){sub cr}, defined as the value for which ionization is equal to attachment, of hot SF{sub 6}-N{sub 2} mixtures was determined. The results indicate that in the gas temperature range around 2000-3000 K, increasing the concentration of N{sub 2} effectively enhances the (E/N){sub cr} of SF{sub 6}-N{sub 2} mixtures, and the (E/N){sub cr} of SF{sub 6}-N{sub 2} mixtures at a wide range of concentrations of N{sub 2} (5%, 50%, and 95%) are all higher than that of pure SF{sub 6} gas. Further, this trend exists at all the gas pressures considered (0.01-1.6 MPa).

36 MATERIALS SCIENCE↗
DOE OSTI2015

SWIFT X-RAY TELESCOPE STUDY OF THE BLACK HOLE BINARY MAXI J1659–152: VARIABILITY FROM A TWO COMPONENT ACCRETION FLOW

We present an energy dependent X-ray variability study of the 2010 outburst of the black hole X-ray binary MAXI J1659–152 with the Swift X-ray Telescope (XRT). The broadband noise components and the quasi-periodic oscillations (QPO) observed in the power spectra show a strong and varied energy dependence. Combining Swift XRT data with data from the Rossi X-ray Timing Explorer, we report, for the first time, an rms spectrum (fractional rms amplitude as a function of energy) of these components in the 0.5–30 keV energy range. We find that the strength of the low-frequency component (<0.1 Hz) decreases with energy, contrary to the higher frequency components (>0.1 Hz) whose strengths increase with energy. In the context of the propagating fluctuations model for X-ray variability, we suggest that the low-frequency component originates in the accretion disk (which dominates emission below ∼2 keV) and the higher frequency components are formed in the hot flow (which dominates emission above ∼2 keV). As the properties of the QPO suggest that it may have a different driving mechanism, we investigate the Lense–Thirring precession of the hot flow as a candidate model. We also report on the QPO coherence evolution for the first time in the energy band below 2 keV. While there are strong indications that the QPO is less coherent at energies below 2 keV than above 2 keV, the coherence increases with intensity similar to what is observed at energies above 2 keV in other black hole X-ray binaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Commercial Building Energy Asset Score

This software (Asset Scoring Tool) is designed to help building owners and managers to gain insight into the as-built efficiency of their buildings. It is a web tool where users can enter their building information and obtain an asset score report. The asset score report consists of modeled building energy use (by end use and by fuel type), building systems (envelope, lighting, heating, cooling, service hot water) evaluations, and recommended energy efficiency measures. The intended users are building owners and operators who have limited knowledge of building energy efficiency. The scoring tool collects minimum building data (~20 data entries) from users and build a full-scale energy model using the inference functionalities from Facility Energy Decision System (FEDS). The scoring tool runs real-time building energy simulation using EnergyPlus and performs life-cycle cost analysis using FEDS. An API is also under development to allow the third-party applications to exchange data with the web service of the scoring tool.

Source record↗