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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of substrate and orientation on charge ordering behaviors in epitaxial Pr{sub 0.5}Ca{sub 0.35}Sr{sub 0.15}MnO{sub 3} films

The charge ordering (CO) behaviors of Pr{sub 0.5}Ca{sub 0.35}Sr{sub 0.15}MnO{sub 3} films grown on STO(100), STO(110) and LAO(100) are systematically investigated by transport measurements and transmission electron microscopy (TEM) examinations. From the transport measurements, the CO transition temperatures of all the three films are much higher than those of the bulk materials, showing that the film strain could enhance the CO transition. From TEM observations, many superlattice spots appear in the electron diffraction patterns taken from the films, indicating the appearance of the CO modulation structures at room temperature. The modulation vectors are determined to be (1/2, 0, 0) for STO (100), (1/2, 1/2, 1/2) for STO (110), and both (0, 1/2, 0) and (1/2, 1/2, 0) for LAO (100). It is shown that both the substrate orientation and the film strain have a great effect on the CO modulation structures. The CO state is much easier to appear in the compressive strain direction which is due to the Mn-O-Mn angle tilting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Structural trends in atomic nuclei from laser spectroscopy of tin

Tin is the chemical element with the largest number of stable isotopes. Its complete proton shell, comparable with the closed electron shells in the chemically inert noble gases, is not a mere precursor to extended stability; since the protons carry the nuclear charge, their spatial arrangement also drives the nuclear electromagnetism. We report high-precision measurements of the electromagnetic moments and isomeric differences in charge radii between the lowest 1/2 + , 3/2 + , and 11/2 - states in 117–131 Sn, obtained by collinear laser spectroscopy. Supported by state-of-the-art atomic-structure calculations, the data accurately show a considerable attenuation of the quadrupole moments in the closed-shell tin isotopes relative to those of cadmium, with two protons less. Linear and quadratic mass-dependent trends are observed. While microscopic density functional theory explains the global behaviour of the measured quantities, interpretation of the local patterns demands higher-fidelity modelling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Magnetic properties of alternating Hubbard ladders

We explore the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite with nonequal or equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The density matrix renormalization group (DMRG) method is used to obtain the groundstate properties, e.g., excitation gaps, charge and spin densities as well as their correlation functions at half filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long-range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

One-proton and one-neutron knockout reactions from N = Z = 28 56 Ni to the A = 55 mirror pair 55 Co and 55 Ni

Here, we present a high-resolution in-beamγ-ray spectroscopy study of excited states in the mirror nuclei 55 Co and 55 Ni following one-nucleon knockout from a projectile beam of 56 Ni. The newly determined partial cross sections and theγ-decay properties of excited states provide a test of state-of-the-art nuclear structure models and probe mirror symmetry in unique ways. The new experimental data are compared to large-scale shell-model calculations in the full pf space and including charge-dependent contributions. A mirror asymmetry for the partial cross sections leading to the two lowest 3/2 – states in the A = 55 mirror pair was identified as well as a significant difference in the E 1 decays from the 1/2 + 1 state to the same two 3/2 – states. The mirror asymmetry in the partial cross sections cannot be reconciled with the present shell-model picture or small mixing introduced in a two-state model. The observed mirror asymmetry in theE1 decay pattern, however,points at stronger mixing between the two lowest 3/2 – states in 55 Co than in its mirror 55 Ni.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1982

An advanced tracker design for pointing and control of space vehicles using the charge injection device

The use of charge transfer devices (CTD) in pointing and control of space vehicles is examined, with emphasis on the use of charge injection devices (CID). The selection of CTD type and CID operation, including CID signal and noise analysis and signal improvement, are discussed. Star tracking operational advantages of the CTD are pointed out, and the tracking optical concept is discussed and graphically depicted. The position interpolation procedure and the effects of rate of stellar motion on position interpolation are considered, and error analysis is examined. Finally, the breadboard and test program are discussed in detail, coarse and fine acquisition, test for star, track pattern, test procedure and results. An overall accuracy performance of approximately 0.02 pixels or approximately 0.8 arcsec for the test equipment and tracker was obtained.

Jones, C.↗
NASA NTRS2019

Pulsed Plasma Acceleration Modeling in Detonation and Deflagration Modes

Gas-fed electromagnetic pulsed plasma accelerators discharge electrical energy into a gas to ionize and electromagnetically accelerate propellant in the domain. Efforts to model pulsed accelerators have either assumed that the discharge is short and completely transient, accelerating the gas by entraining it in a moving current sheet, or that the discharge is relatively long, establishing a stable quasi-steady current distribution pattern that accelerates a plasma flowing through it. There have been pulsed plasma accelerator tests that appear to fit somewhere between these two bounds, exhibiting some properties that are associated with the purely transient devices while also showing others that are associated with quasi-steady-state plasma acceleration. A model is presented based upon the premise that all pulsed plasma accelerators first form an accelerating current sheet (detonation mode accelerator). Depending upon the pulse length and the gas conditions in the dis- charge channel, the plasma sheet may reach the end of the accelerator before the discharge has completed a full half-cycle, wherein the proposed model transitions to a quasi-steady description of the acceleration process (deflagration mode accelerator). A review of the entire model is presented, highlighting improvements and upgrades implemented to aid in the stability of the numerical scheme used to model the gas flow in the channel and an improved treatment of current sheet mass shedding, which adds gas to the wake of the sheet. The assumptions employed to model the transition from detonation to deflagration mode are presented and used to generate solutions to the governing equations. The modeling of the deflagration-mode under the present assumptions results in very low deflagration impulse bits relative to those obtained at the end of the detonation mode, implying that the present assumptions and modeling of the deflagration mode may not represent a fruitful approach.

Polzin, Kurt A.↗
DOE OSTI2011

Improved resolution of hydrocarbon structures and constitutional isomers in complex mixtures using Gas Chromatography-Vacuum Ultraviolet-Mass Spectrometry (GC-VUV-MS)

Understanding the composition of complex hydrocarbon mixtures is important for environmental studies in a variety of fields, but many prevalent compounds cannot be confidently identified using traditional gas chromatography-mass spectrometry (GC-MS) techniques. This work uses vacuum-ultraviolet (VUV) ionization to elucidate the structures of a traditionally"unresolved complex mixture" by separating components by GC retention time, tR, and mass-to-charge ratio, m/Q, which are used to determine carbon number, NC, and the number of rings and double bonds, NDBE. Constitutional isomers are resolved based on tR, enabling the most complete quantitative analysis to date of structural isomers in an environmentally-relevant hydrocarbon mixture. Unknown compounds are classified in this work by carbon number, degree of saturation, presence of rings, and degree of branching, providing structural constraints. The capabilities of this analysis are explored using diesel fuel, in which constitutional isomer distribution patterns are shown to be reproducible between carbon numbers and follow predictable rules. Nearly half of the aliphatic hydrocarbon mass is shown to be branched, suggesting branching is more important in diesel fuel than previously shown. The classification of unknown hydrocarbons and the resolution of constitutional isomers significantly improves resolution capabilities for any complex hydrocarbon mixture.

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

Elusive Intermediates in the Breakdown Reactivity Patterns of Prodrug Platinum(IV) Complexes

Kinetically inert platinum(IV) complexes are receiving growing attention as promising candidates in the effort to develop safe and valid alternatives to classical square-planar Pt(II) complexes currently used in antineoplastic therapy. Their antiproliferative activity requires intracellular Pt(IV)–Pt(II) reduction (activation by reduction). In the present work, a set of five Pt(IV) complexes has been assayed using mass spectrometry–based techniques, i.e., collision-induced dissociation (CID), and IR multiple photon dissociation (IRMPD) spectroscopy, together with ab initio theoretical investigations. Breakdown and reduction mechanisms are observed that lead to Pt(II) species. Evidence is found for typically transient Pt(III) intermediates along the dissociation paths of isolated, negatively charged (electron-rich) Pt(IV) prodrug complexes. .

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Evolution and Degradation Patterns of Electrochemical Cells Based on the Analysis of Interfacial Phenomena at Li Metal Anode/Electrolyte Interfaces

In this work, we report the results of a theoretical–computational analysis of the solid electrolyte interphase (SEI) growth and degradation dynamics occurring in lithium metal batteries during cycling. We use ab initio-kinetic Monte Carlo simulations to generate a synthetic data set, which is analyzed by machine learning methods. We aim to determine: (i) how modifications in interfacial interaction energies between solid electrolyte interphase (SEI) blocks and between Li ions and SEI facets impact the Coulombic efficiency (CE) of the battery and (ii) what factors, including reactions, microscopic transport, and other interfacial events, may lead to cell performance “failure” during prolonged charge and discharge cycles, signaled as a sharp decay in the CE over cycling. The demonstration of our approach is done on a cell including a Li metal surface interfacing with a previously introduced state-of-the-art electrolyte, and the idea can be applied to any electrochemical system. Outcomes include the identification of the leading chemical, physical, and structural variables causing cell failure and relating them to the electrolyte formulation, thus paving the way to future more refined analysis and electrolyte design.

batteries↗
DOE OSTI2022

Crystal structure of aminopentamide hydrogen sulfate, (C 19 H 25 N 2 O)(HSO 4 )

The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P2 1 /c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å 3 , and Z = 4. The structure consists of layers parallel to the bc-plane with hydrogen sulfate anions at the core and aminopentamide cations on the outside. There is a strong charge-assisted O49–H53∙∙∙O52 hydrogen bond between the hydrogen sulfate anions. This hydrogen bond links the anions in a chain parallel to the b-axis. The cation forms a discrete N–H∙∙∙O hydrogen bond to the anion. The amide group also forms two weaker discrete hydrogen bonds to the anion. The three N–H∙∙∙O hydrogen bonds link the cations and anions into columns parallel to the b-axis. This commercial material from USP contained an unidentified impurity, the powder pattern of which could be indexed on a monoclinic unit cell. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2015

Investigation of spin reorientation in YMn{sub 1−x}Fe{sub x}O{sub 3} (x = 0.55, 0.6, 0.7, 0.8, 0.9, and 1.0) by Mössbauer spectroscopy

YMn{sub 1−x}Fe{sub x}O{sub 3} (x = 0.55, 0.6, 0.7, 0.8, 0.9, and 1.0) polycrystalline samples were prepared by the solid-state-reaction method. The crystal structure and magnetic properties of samples were investigated with x-ray diffractometer (XRD), vibrating sample magnetometer, and Mössbauer spectroscopy. The XRD patterns at 295 K, analyzed by Rietveld refinement method, showed that all samples were single-phased orthorhombic of Pnma with both Bragg (R{sub B}) and structure (R{sub F}) factors less than 5%. Mössbauer spectra of all samples were obtained at various temperatures ranging from 4.2 to 500 K, and the spectra below T{sub C} were fitted by least-square method as a function of the Fe and Mn distribution. Isomer shift (δ) values of all samples indicated that the charge states were Fe{sup 3+}. In addition, temperature-dependent hyperfine field (H{sub hf}), averaged electric quadrupole shift 〈E{sub Q}〉, and averaged isomer shift 〈δ〉 have shown abrupt changes around T{sub SR} due to the change in the charge state of Mn ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Near room temperature magnetodielectric consequence in (Li, Ti) doped NiO ceramic

In the quest for high-k dielectrics with decent magnetodielectric (MD) response, ball-milled processed (Li, Ti) doped NiO ceramics have been evaluated by various experimental techniques. Magnetic properties in these ceramics manifest with a pronounced anomaly appearing at ∼260 K, suggesting ferrimagnetic phase (related to cluster magnetism) and co-existence with a glassy-like antiferromagnetic phase at ∼7 K. Room temperature neutron diffraction pattern shows the existence of short-range magnetic correlations. In the magnetically ordered state below 250 K, the magnetic structure is found to be phase coexistence of G-type antiferromagnet and ferrimagnet. Impedance spectroscopy measurements over a wide temperature range can be perfectly described with appropriate microstructural model (internal barrier layer capacitor), based on domain and domain boundary relaxations, justifying the enhancement of the dielectric response. The low-temperature (T < 100 K) dielectric relaxation is polaronic in nature, associated with the charge ordering of a mixed valence states of Ti ions (co-existence of Ti{sup 3+} and Ti{sup 4+}). Finally, our investigations in external magnetic fields up to 15 T reveal the occurrence of negative MD effect near room temperature. This intriguing intrinsic feature has been understood by the mechanism of charge-hopping-mediated MD effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Borescope Imaging System Developed for Luminescent Paint Measurements

The luminescent paint measurement technique utilizes a coating that is applied to a test article, allowing the air pressure or temperature of a surface to be measured. These coatings are commonly referred to as pressure- or temperature-sensitive paints. These paints are excited with short wavelength light and emit light at a longer wavelength. By measuring the change of intensity of the emitted light from a known reference condition, researchers can determine the pressure or temperature. The technique of measuring full-field surface pressure and temperatures using luminescent coatings has required a direct line-of-sight from the camera to the surface under study. In most experiments that have used pressure-or temperature-sensitive paints, the test surfaces are mounted so it is straightforward to position the camera and excitation source. In other cases, the luxury of having optical access through a window is not available or even possible. We developed a borescope imaging system to gain optical access in these confined areas. The commercially available 10-mm-diameter rigid borescope contains relay optics to transmit the detected light to a charge-coupled device (CCD) camera as well as an internal fiber-optic light guide to provide the excitation source for the luminescent coatings. The coupled light source can be continuous for the intensity method but also can be pulsed or have a variable intensity for a newer method of acquisition that measures the decay or phase lag of the emitted light. This type of borescope focuses the image directly on the CCD chip without using a fiber-optic relay, eliminating unwanted honeycomb patterns that are typical of fiber-optic type borescopes. This produces images of much higher clarity and uniformity, which are critical for acquiring accurate measurements from the luminescent coatings.

Bencic, Timothy J.↗
NASA NTRS2019

Pulsed Plasma Acceleration Modeling in Detonation and Deflagration Modes

Gas-fed electromagnetic pulsed plasma accelerators discharge electrical energy into a gas to ionize and electromagnetically accelerate propellant in the domain. Efforts to model pulsed accelerators have either assumed that the discharge is short and completely tran- sient, accelerating the gas by entraining it in a moving current sheet, or that the discharge is relatively long, establishing a stable quasi-steady current distribution pattern that accel- erates a plasma flowing through it. There have been pulsed plasma accelerator tests that appear to fit somewhere between these two bounds, exhibiting some properties that are associated with the purely transient devices while also showing others that are associated with quasi-steady-state plasma acceleration. A model is presented based upon the premise that all pulsed plasma accelerators first form an accelerating current sheet (detonation mode accelerator). Depending upon the pulse length and the gas conditions in the dis- charge channel, the plasma sheet may reach the end of the accelerator before the discharge has completed a full half-cycle, wherein the proposed model transitions to a quasi-steady description of the acceleration process (deflagration mode accelerator). A review of the entire model is presented, highlighting improvements and upgrades implemented to aid in the stability of the numerical scheme used to model the gas flow in the channel and an im- proved treatment of current sheet mass shedding, which adds gas to the wake of the sheet. The assumptions employed to model the transition from detonation to deflagration mode are presented and used to generate solutions to the governing equations. The modeling of the deflagration-mode under the present assumptions results in very low deflagration im- pulse bits relative to those obtained at the end of the detonation mode, implying that the present assumptions and modeling of the deflagration mode may not represent a fruitful approach.

Polzin, Kurt A.↗
DOE OSTI2024

Crystal structure of indacaterol hydrogen maleate (C 24 H 29 N 2 O 3 )(HC 4 H 2 O 4 )

The crystal structure of indacaterol hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Indacaterol hydrogen maleate crystallizes in space groupP-1 (#24) witha= 8.86616(9),b= 9.75866(21),c= 16.67848(36) Å,α= 102.6301(10), β = 94.1736(6),γ= 113.2644(2)°,V= 1273.095(7) Å 3 , andZ= 2 at 295 K. The crystal structure consists of layers of cations and anions parallel to theab-plane. Traditional N–H⋯O and O–H⋯O hydrogen bonds link the cations and anions into chains along thea-axis. There is a strong intramolecular charge-assisted O–H⋯O hydrogen bond in the non-planar hydrogen maleate anion. There are also two C–H⋯O hydrogen bonds between the anion and cation. The cation makes a strong N–H⋯O hydrogen bond to the anion, but also acts as a hydrogen bond donor to an aromatic C in another cation. The amino group makes bifurcated N–H⋯O hydrogen bonds, one intramolecular and the other intermolecular. The hydroxyl group acts as a donor to another cation. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗
DOE OSTI2018

Lifetime Enhancement of Visible Light Induced Photocharges in Tungsten and Nitrogen in situ Codoped TiO 2 :WN Thin Films

We report on one-step in situ codoped TiO2 thin films synthesized by cosputtering. The purpose of this acceptor-donor passivated codoping approach is to overcome the optoelectronic limitations that arise for monodoped TiO2 in photocatalytic applications. To evaluate these added benefits, the TiO2:WN thin films were characterized by different techniques. X-ray diffraction patterns and X-ray photoelectron spectral analysis revealed that both N and W dopants are mostly present in the desired substitutional locations. Additionally, the codoping approach was found to reduce the internal strain and defect density of the TiO2:WN films as compared to their monodoped TiO2:N counterparts. This defect reduction is confirmed via photocharge lifetime variation obtained using visible light flash photolysis time-resolved microwave conductivity measurements (FP-TRMC). Photocharge lifetime analysis indicated the presence of three distinct decay processes: charge trapping, recombination, and surface reactions. These characteristic lifetimes of the codoped TiO2:WN films (i.e., 0.08, 0.75, and 11.5 us, respectively) were found to be about double those of their nitrogen monodoped TiO2:N counterparts (i.e., 0.03, 0.35, and 6.8 us), quantitatively confirming the effective passivating outcome of the tungsten-nitrogen codoping approach developed here. The practicality of this method was confirmed by integrating the TiO2:WN films as photoanodes for the electro-photocatalytic, solar light driven degradation of a real pollutant (i.e., atrazine). A significant increase in the degradation kinetics, leading to a 4-fold increase in the pseudo-first-order degradation constant for the optimally doped TiO2:WN photoanodes (0.106 min-1) from the undoped TiO2-x ones (0.026 min-1), is a direct consequence of the increased photocharge lifetimes in tandem with visible light photosensitivity.

14 SOLAR ENERGY↗