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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Synthetic β-sheets mimicking fibrillar and oligomeric structures for evaluation of spectral X-ray scattering technique for biomarker quantification

Archetypical cross-β spines sharpen the boundary between functional and pathological proteins including β-amyloid, tau, α-synuclein and transthyretin are linked to many debilitating human neurodegenerative and non-neurodegenerative amyloidoses. An increased focus on development of pathogenic β-sheet specific fluid and imaging structural biomarkers and conformation-specific monoclonal antibodies in targeted therapies has been recently observed. Identification and quantification of pathogenic oligomers remain challenging for existing neuroimaging modalities. We propose two artificial β-sheets which can mimic the nanoscopic structural characteristics of pathogenic oligomers and fibrils for evaluating the performance of a label free, X-ray based biomarker detection and quantification technique. Highly similar structure with elliptical cross-section and parallel cross-β motif is observed among recombinant α-synuclein fibril, Aβ-42 fibril and artificial β-sheet fibrils. We then use these β-sheet models to assess the performance of spectral small angle X-ray scattering (sSAXS) technique for detecting β-sheet structures. sSAXS showed quantitatively accurate detection of antiparallel, cross-β artificial oligomers from a tissue mimicking environment and significant distinction between different oligomer packing densities such as diffuse and dense packings. The proposed synthetic β-sheet models mimicked the nanoscopic structural characteristics of β-sheets of fibrillar and oligomeric states of Aβ and α-synuclein based on the ATR-FTIR and SAXS data. The tunability of β-sheet proportions and shapes of structural motifs, and the low-cost of these β-sheet models can become useful test materials for evaluating β-sheet or amyloid specific biomarkers in a wide range of neurological diseases. By using the proposed synthetic β-sheet models, our study indicates that the sSAXS has potential to evaluate different stages of β-sheet-enriched structures including oligomers of pathogenic proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Nanoparticle Tracking to Probe Transport in Porous Media

From the granular and fractured subsurface environment to highly engineered polymer membranes used in pharmaceutical purification, porous materials are ubiquitous in nature and industrial applications. In particular, porous media are used extensively in processes including water treatment, pharmaceutical sterilization, food/beverage processing and heterogeneous catalysis, where hindered mass transport is either essential to the process or a necessary, but undesirable limitation. Unfortunately, there are currently no universal models capable of predicting mass transport based on a description of the porous material because real porous materials are complex, and because many coupled dynamic mechanisms (e.g. adsorption, steric effects, hydrodynamic effects, electrostatic interactions, etc.) give rise to the observed macroscopic transport phenomena. While classical techniques, like nuclear magnetic resonance and dynamic light scattering, provide useful information about mass transport in porous media at the ensemble level, they provide limited insight into the microscopic mechanisms that give rise to complex phenomena such as anomalous diffusion, hindered pore-space accessibility, and unexpected retention under flow, among many others. To address this issue, we have developed refractive index matching imaging systems, combined with single-particle tracking methods, allowing the direct visualization of single particle motion within a variety of porous materials. Here, we summarize our recent efforts to advance the understanding of nanoparticle transport in porous media using single-particle tracking methods in both fundamental and applied scenarios. First, we describe the basic principles for two-dimensional and three-dimensional single-particle tracking in porous materials. Then, we describe concrete examples of nanoparticle transport in porous materials from two perspectives: (1) understanding fundamental elementary particle transport processes in porous media, including pore accessibility and cavity escape, which limit transport in porous media; (2) facilitating applications in industrial processes, e.g. by understanding the mechanisms of particle fouling and remobilization in filtration membranes. Finally, we provide an outlook of opportunities associated with investigating other types of mass transport in confined environments using single-particle tracking methods, including electrophoretic and self-propelled motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Enhanced Light Absorption in Fluorinated Ternary Small-Molecule Photovoltaics

Using small-molecule donor (SMD) semiconductors in organic photovoltaics (OPVs) has historically afforded lower power conversion efficiencies (PCEs) than their polymeric counterparts. The PCE difference is attributed to shorter conjugated backbones, resulting in reduced intermolecular interactions. Here, a new pair of SMDs is synthesized based on the diketopyrrolopyrrole-benzodithiophene-diketopyrrolopyrrole (BDT-DPP2) skeleton but having fluorinated and fluorinefree aromatic side-chain substituents. Ternary OPVs having varied ratios of the two SMDs with PC61BM as the acceptor exhibit tunable open-circuit voltages (Vocs) between 0.833 and 0.944 V due to a fluorination-induced shift in energy levels and the electronic “alloy” formed from the miscibility of the two SMDs. A 15% increase in PCE is observed at the optimal ternary SMD ratio, with the short-circuit current density (Jsc) significantly increased to 9.18 mA/cm2. The origin of Jsc enhancement is analyzed via charge generation, transport, and diffuse reflectance measurements, and is attributed to increased optical absorption arising from a maximum in film crystallinity at this SMD ratio, observed by grazing incidence wide-angle X-ray scattering.

14 SOLAR ENERGY↗
DOE OSTI2025

Nanoscale Miscibility in In Situ Polymerized Hybrid Electrolytes Speeds Up Ion Dynamics and Enables Stable Cycling of Li Metal Batteries

While the potential use of copolymerized electrolytes in Li metal batteries is subject to intense investigation, the fundamental understanding of the nanoscale domain formation and its effect on Li + transport is still lacking. In this study, we investigated the correlation between the Li + transport mechanism and the miscibility of monomers in polymer blend electrolytes derived from the in situ copolymerization of methyl methacrylate (MMA) and vinylene carbonate (VC) in the presence of polyethylene glycol dimethyl ether (PEGDME) plasticizer and bis(trifluoromethanesulfonyl)imide (LiTFSI) salt. The addition of a polar short chain plasticizer reduced the dynamic and structural heterogeneities of the electrolyte. Small-angle X-ray scattering (SAXS) measurements and coarse-grained molecular dynamics (MD) simulations were used to investigate the nanoscale structure of the electrolytes. The distribution of relaxation times corresponding to the three distinct diffusion mechanisms of the free and interfacial Li + ions at the copolymer/plasticizer and electrolyte/SEI boundaries was analyzed in a broad temperature range to elucidate the Li + transport mechanism. Furthermore, the chemical composition of the SEI and the contribution of a ceramic lithium lanthanum zirconium oxide (LLZO, Li 7 La 3 Zr 2 O 12 ) phase on the interfacial resistance, salt degradation, and SEI stability were studied by X-ray photoelectron spectroscopy (XPS) depth profile analysis and electrochemical testing.

Li metal↗
DOE OSTI2014

Array detector for high energy laser based on diffuse transmission sampling

In order to improve the ability and accuracy of measuring the temporal–spatial distribution of the intensity of a large-size, high-energy laser beam, a novel array detecting method based on diffuse transmission sampling is proposed. The measurement principle and the design of the sampling and attenuating unit are presented. High-temperature-resistant diffuse transmission material is used to sample and attenuate a high energy laser beam. Pure copper, whose surface is first sand-blasted and then gold-plated, is applied to scatter the incident high-energy laser beam. The formula for the attenuation ratio was derived in detail. We developed two large-aperture array detectors with spatial resolution of 5 mm, spatial duty ratio of 20%, and useable angle range of ±30° without varying the responsivity, the non-uniformity in the laser profile measurement is below 1%, and the repeatability error in the laser power measurement is approximately 1%. The maximal energy density that the array detector can endure is more than 10 kJ/cm{sup 2}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Calculation of the weighting functions for the reconstruction of absorbing inhomogeneities in tissue by time-resolved optical projections

We report a new method for determining the weighting functions to reconstruct absorbing inhomogeneities in tissue by perturbation time-domain diffuse optical tomography using the transmission geometry of a flat layer. The method is based on an analytical approach to the calculation of the weighting functions for a semi-infinite scattering medium and on the use of the original method of an equivalent inverse source in order to obtain weight distributions for the flat layer geometry. The correctness of the proposed method of the weighting function calculation is evaluated by a numerical experiment on the reconstruction of absorbing inhomogeneities. It is shown that the perturbation reconstruction model based on the proposed weighting function calculation method allows the inhomogeneities smaller than 0.3 cm and ∼0.4 cm, located respectively in the transverse and longitudinal directions to the probe light direction, to be resolved in the centre of an 8-cm-thick object. (laser biophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

de Gennes narrowing describes the relative motion of protein domains

The relative motion of structural domains is essential for the biological function of many proteins. Here, by analyzing neutron scattering data and performing molecular dynamics simulations, we find that interdomain motion in several proteins obeys the principle of de Gennes narrowing, in which the wave vector dependence of the interdomain diffusion coefficient is inversely proportional to the interdomain structure factor. Furthermore, the rate of interdomain motion is inversely proportional to the probability distribution of the spatial configurations of domains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

ULTRAVIOLET HALOS AROUND SPIRAL GALAXIES. I. MORPHOLOGY

We examine ultraviolet halos around a sample of highly inclined galaxies within 25 Mpc to measure their morphology and luminosity. Despite contamination from galactic light scattered into the wings of the point-spread function, we find that ultraviolet (UV) halos occur around each galaxy in our sample. Around most galaxies the halos form a thick, diffuse disk-like structure, but starburst galaxies with galactic superwinds have qualitatively different halos that are more extensive and have filamentary structure. The spatial coincidence of the UV halos above star-forming regions, the lack of consistent association with outflows or extraplanar ionized gas, and the strong correlation between the halo and galaxy UV luminosity suggest that the UV light is an extragalactic reflection nebula. UV halos may thus represent 10{sup 6}–10{sup 7} M {sub ⊙} of dust within 2–10 kpc of the disk, whose properties may change with height in starburst galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electron scattering by magnetosonic waves in the inner magnetosphere

Here, we investigate the importance of electron scattering by magnetosonic waves in the Earth’s inner magnetosphere. A statistical survey of the magnetosonic wave amplitude and wave frequency spectrum, as a function of geomagnetic activity, is performed using the Van Allen Probes wave measurements and is found to be generally consistent with the wave distribution obtained from previous spacecraft missions. Outside the plasmapause the statistical frequency distribution of magnetosonic waves follows the variation of the lower hybrid resonance frequency, but this trend is not observed inside the plasmasphere. Drift and bounce averaged electron diffusion rates due to magnetosonic waves are calculated using a recently developed analytical formula. The resulting timescale of electron energization during disturbed conditions (when AE* > 300 nT) is more than 10 days. We perform a 2-D simulation of the electron phase space density evolution due to magnetosonic wave scattering during disturbed conditions. Outside the plasmapause, the waves accelerate electrons with pitch angles between 50° and 70° and form butterfly pitch angle distributions at energies from ~100 keV to a few MeV over a timescale of several days; whereas inside the plasmapause, the electron acceleration is very weak. Our study suggests that intense magnetosonic waves may cause the butterfly distribution of radiation belt electrons especially outside the plasmapause, but electron acceleration due to magnetosonic waves is generally not as effective as chorus wave acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Electrodeposition of Au/Ag bimetallic dendrites assisted by Faradaic AC-electroosmosis flow

Au/Ag bimetallic dendrites were synthesized successfully from the corresponding aqueous solution via the AC electrodeposition method. Both of the morphologies and compositions could be tuned by the electrolyte concentration and AC frequency. The prepared bimetallic dendrites were characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectrometer (EDS), transmission electron microscopy (TEM) and UV–vis spectroscopy. The underlying dendrite growth mechanism was then proposed in the context of the Directed Electrochemical Nanowires Assembly (DENA) models. Owing to the unscreened voltage dropping in the electrolyte bulk, electromigration dominates the species flux process, and cations tend to accumulate in areas with strong electric field intensity, such as electrode edges. Moreover, Faradaic AC-electro-osmosis (ACEO) flow could increase the effective diffusion layer thickness in these areas during the electrochemical reaction, and leads to dendrite growth. Further Micro-Raman observations illustrated that the Au/Ag bimetallic dendrites exhibited pronounced surface-enhanced Raman scattering (SERS) activity, using 4-mercaptopyridine (4-MP) as model molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Method for estimating optimal spectral and energy parameters of laser irradiation in photodynamic therapy of biological tissue

We have solved the problem of layer-by-layer laser-light dosimetry in biological tissues and of selecting an individual therapeutic dose in laser therapy. A method is proposed for real-time monitoring of the radiation density in tissue layers in vivo, concentrations of its endogenous (natural) and exogenous (specially administered) chromophores, as well as in-depth distributions of the spectrum of light action on these chromophores. As the background information use is made of the spectrum of diffuse light reflected from a patient's tissue, measured by a fibre-optic spectrophotometer. The measured spectrum is quantitatively analysed by the method of approximating functions for fluxes of light multiply scattered in tissue and by a semi-analytical method for calculating the in-depth distribution of the light flux in a multi-layered medium. We have shown the possibility of employing the developed method for monitoring photosensitizer and oxyhaemoglobin concentrations in tissue, light power absorbed by chromophores in tissue layers at different depths and laser-induced changes in the tissue morphology (vascular volume content and ratios of various forms of haemoglobin) during photodynamic therapy. (biophotonics)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Floating dark matter in celestial bodies

Dark matter (DM) can be captured in celestial bodies after scattering and losing sufficient energy to become gravitationally bound. We derive a general framework that describes the current DM distribution inside celestial objects, which self-consistently includes the effects of concentration diffusion, thermal diffusion, gravity, and capture accumulation. For DM with sufficient interactions, we show that a significant DM population can thermalize and sit towards the celestial-body surface. This surface-enhanced DM distribution allows for new phenomenology for DM searches in a wide range of celestial bodies, including the Sun, Earth, Jupiter, Brown Dwarfs, and Exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Nonlinear diffusion acceleration for the multigroup transport equation discretized with S{sub N} and continuous FEM with rattlesnake

Nonlinear diffusion acceleration (NDA) can improve the performance of a neutron transport solver significantly especially for the multigroup eigenvalue problems. The high-order transport equation and the transport-corrected low-order diffusion equation form a nonlinear system in NDA, which can be solved via a Picard iteration. The consistency of the correction of the low-order equation is important to ensure the stabilization and effectiveness of the iteration. It also makes the low-order equation preserve the scalar flux of the high-order equation. In this paper, the consistent correction for a particular discretization scheme, self-adjoint angular flux (SAAF) formulation with discrete ordinates method (S{sub N}) and continuous finite element method (CFEM) is proposed for the multigroup neutron transport equation. Equations with the anisotropic scatterings and a void treatment are included. The Picard iteration with this scheme has been implemented and tested with RattleS{sub N}ake, a MOOSE-based application at INL. Convergence results are presented. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

INTERPLANETARY PROPAGATION OF SOLAR ENERGETIC PARTICLE HEAVY IONS OBSERVED AT 1 AU AND THE ROLE OF ENERGY SCALING

We have studied {approx}0.3 to >100 MeV nucleon{sup -1} H, He, O, and Fe in 17 large western hemisphere solar energetic particle events (SEP) to examine whether the often observed decrease of Fe/O during the rise phase is due to mixing of separate SEP particle populations, or is an interplanetary transport effect. Our earlier study showed that the decrease in Fe/O nearly disappeared if Fe and O were compared at energies where the two species interplanetary diffusion coefficient were equal, and therefore their kinetic energy nucleon{sup -1} was different by typically a factor {approx}2 ({sup e}nergy scaling{sup )}. Using an interplanetary transport model that includes effects of focusing, convection, adiabatic deceleration, and pitch angle scattering we have fit the particle spectral forms and intensity profiles over a broad range of conditions where the 1 AU intensities were reasonably well connected to the source and not obviously dominated by local shock effects. The transport parameters we derive are similar to earlier studies. Our model follows individual particles with a Monte Carlo calculation, making it possible to determine many properties and effects of the transport. We find that the energy scaling feature is preserved, and that the model is reasonably successful at fitting the magnitude and duration of the Fe/O ratio decrease. This along with successfully fitting the observed decrease of the O/He ratio leads us to conclude that this feature is best understood as a transport effect. Although the effects of transport, in particular adiabatic deceleration, are very significant below a few MeV nucleon{sup -1}, the spectral break observed in these events at 1 AU is only somewhat modified by transport, and so the commonly observed spectral breaks must be present at injection. For scattering mean free paths of the order of 0.1 AU adiabatic deceleration is so large below {approx}200 keV nucleon{sup -1} that ions starting with such energies at injection are cooled sufficiently as to be unobservable at 1 AU. Because of the complicating factors of different spectral break energies for different elements, it appears that SEP abundances determined below the break are least susceptible to systematic distortions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Diffusive excitonic bands from frustrated triangular sublattice in a singlet-ground-state system

Magnetic order in most materials occurs when magnetic ions with finite moments arrange in a particular pattern below the ordering temperature. Intriguingly, if the crystal electric field (CEF) effect results in a spin-singlet ground state, a magnetic order can still occur due to the exchange interactions between neighboring ions admixing the excited CEF levels. The magnetic excitations in such a state are spin excitons generally dispersionless in reciprocal space. Here we use neutron scattering to study stoichiometric Ni 2 Mo 3 O 8 , where Ni 2+ ions form a bipartite honeycomb lattice comprised of two triangular lattices, with ions subject to the tetrahedral and octahedral crystalline environment, respectively. We find that in both types of ions, the CEF excitations have nonmagnetic singlet ground states, yet the material has magnetic order. Furthermore, CEF spin excitons from the tetrahedral sites form a dispersive diffusive pattern around the Brillouin zone boundary, likely due to spin entanglement and geometric frustrations.

36 MATERIALS SCIENCE↗
DOE OSTI2013

MONTE CARLO SIMULATIONS OF NONLINEAR PARTICLE ACCELERATION IN PARALLEL TRANS-RELATIVISTIC SHOCKS

We present results from a Monte Carlo simulation of a parallel collisionless shock undergoing particle acceleration. Our simulation, which contains parameterized scattering and a particular thermal leakage injection model, calculates the feedback between accelerated particles ahead of the shock, which influence the shock precursor and 'smooth' the shock, and thermal particle injection. We show that there is a transition between nonrelativistic shocks, where the acceleration efficiency can be extremely high and the nonlinear compression ratio can be substantially greater than the Rankine-Hugoniot value, and fully relativistic shocks, where diffusive shock acceleration is less efficient and the compression ratio remains at the Rankine-Hugoniot value. This transition occurs in the trans-relativistic regime and, for the particular parameters we use, occurs around a shock Lorentz factor γ{sub 0} = 1.5. We also find that nonlinear shock smoothing dramatically reduces the acceleration efficiency presumed to occur with large-angle scattering in ultra-relativistic shocks. Our ability to seamlessly treat the transition from ultra-relativistic to trans-relativistic to nonrelativistic shocks may be important for evolving relativistic systems, such as gamma-ray bursts and Type Ibc supernovae. We expect a substantial evolution of shock accelerated spectra during this transition from soft early on to much harder when the blast-wave shock becomes nonrelativistic.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electron mobility enhancement in (100) oxygen-inserted silicon channel

High performance improvement (+88% in peak G{sub m} and >30% in linear and saturation region drain currents) was observed for N-MOSFETs with Oxygen-Inserted (OI) Si channel. From TCAD analysis of the C-V measurement data, the improvement was confirmed to be due to electron mobility enhancement of the OI Si channel (+75% at N{sub inv} = 4.0 × 10{sup 12} cm{sup −2} and +25% at N{sub inv} = 8.0 × 10{sup 12} cm{sup −2}). Raman and high-resolution Rutherford backscattering measurements confirmed that negligible strain is induced in the OI Si layer, and hence, it cannot be used to explain the origin of mobility improvement. Poisson-Schrödinger based quantum mechanical simulation was performed, taking into account phonon, surface roughness and Coulomb scatterings. The OI layer was modeled as a “quasi barrier” region with reference to the Si conduction band edge to confine inversion electrons. Simulation explains the measured electron mobility enhancement as the confinement effect of inversion electrons while the formation of an super-steep retrograde well doping profile in the channel (as a result of dopant diffusion blocking effect accompanied by introduction of the OI layer) also contributes 50%–60% of the mobility improvement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗