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At least 577 records · Page 32

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DOE OSTI2025

Integrative mapping reveals molecular features underlying the mechanism of nucleocytoplasmic transport

Nuclear pore complexes (NPCs) enable rapid, selective, and robust nucleocytoplasmic transport. To explain how transport emerges from the system components and their interactions, we used experimental data and theoretical information to construct an integrative Brownian dynamics model of transport through an NPC, coupled to a kinetic model of transport in the cell. The model recapitulates key aspects of transport for a wide range of molecular cargoes, including preribosomes and viral capsids. Our model quantifies how flexible phenylalanine-glycine (FG) repeat proteins create an entropic barrier to passive diffusion and how this barrier is selectively lowered in facilitated diffusion by the many transient interactions of nuclear transport receptors with the FG repeats. Selective transport is enhanced by “fuzzy” multivalent interactions, redundant FG repeat mass, coupling to the energy-dependent RanGTP concentration gradient, and exponential dependence of transport kinetics on the transport barrier. Our model will facilitate rational modulation of the NPC and its artificial mimics.

Raveh, Barak [School of Computer Science and Engin↗

NASA NTRS1974

Atlas of lunar radar maps at 70-cm wavelength

The intensity distribution of lunar radar echoes has been mapped for two-thirds of the earth-visible lunar surface at a wavelength of 70 cm. The depolarizing effects of the lunar surface were observed by simultaneously receiving the radar echoes in opposite polarizations. These echoes were mapped with areal resolutions of 25-100 sq km. Mapping with this resolution confirmed that the young craters have enhanced returns. A few craters were found to have enhanced echoes only from their rims. Backscattering differences were also observed between various areas within a mare, between different highland areas, and between maria and adjacent highlands. These scattering differences were interpreted with a simple model, which assumed that the surface backscattered with varying amounts of quasi-specular and diffuse power. Only an increase in the diffuse power was needed to give the numerical values of the enhancements.

Thompson, T. W.↗

NASA NTRS1983

The mass of Tycho's supernova remnant as determined from a high-resolution X-ray map

High resolution Einstein Observatory X ray images of Tycho's supernova remnant (SNR) are discussed. The object has features of a shock heated shell in the interstellar medium, accompanied by an inner shell with clumped ejecta. The measurements were made for 22 hr on Feb. 8, 1979, revealing a circular SNR, a thin emission shelf at the outer edge of the remnant, no emission in the central object, and most emissions concentrated in small, clumpy objects within a spherical shell. Three components of the X ray emission were identified, and calculations of the swept-up mass, the diffuse component of the ejecta shell, and the clumpy ejecta are reported to be 2.2, 1.2, and 0.7 solar mass, respectively. The SNR is concluded to be at an evolutionary stage between uniform expansion and adiabatic changes.

Seward, F.↗

DOE OSTI2023

Learning subgrid-scale models with neural ordinary differential equations

We propose a new approach to learning the subgrid-scale model when simulating partial differential equations (PDEs) solved by the method of lines and their representation in chaotic ordinary differential equations, based on neural ordinary differential equations (NODEs). Solving systems with fine temporal and spatial grid scales is an ongoing computational challenge, and closure models are generally difficult to tune. Machine learning approaches have increased the accuracy and efficiency of computational fluid dynamics solvers. In this approach neural networks are used to learn the coarse- to fine-grid map, which can be viewed as subgrid-scale parameterization. We propose a strategy that uses the NODE and partial knowledge to learn the source dynamics at a continuous level. Our method inherits the advantages of NODEs and can be used to parameterize subgrid scales, approximate coupling operators, and improve the efficiency of low-order solvers. Numerical results with the two-scale Lorenz 96 ODE, the convection-diffusion PDE, and the viscous Burgers' PDE are used to illustrate this approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Crustal evolution inferred from Apollo magnetic measurements

The topology of lunar remanent fields is investigated by analyzing simultaneous magnetometer and solar wind spectrometer data. The diffusion model proposed by Vanyan (1977) to describe the field-plasma interaction at the lunar surface is extended to describe the interaction with fields characterized by two scale lengths, and the extended model is compared with data from three Apollo landing sites (Apollo 12, 15 and 16) with crustal fields of differing intensity and topology. Local remanent field properties from this analysis are compared with high spatial resolution magnetic maps obtained from the electron reflection experiment. It is concluded that remanent fields over most of the lunar surface are characterized by spatial variations as small as a few kilometers. Large regions (50 to 100 km) of the lunar crust were probably uniformly magnetized early in the evolution of the crust. Smaller scale (5 to 10 km) magnetic sources close to the surface were left by bombardment and subsequent gardening of the upper layers of these magnetized regions. The small scale sized remanent fields of about 100 gammas are measured by surface experiments, whereas the larger scale sized fields of about 0.1 gammas are measured by the orbiting subsatellite experiments.

Dyal, P.↗

NASA NTRS1992

Prediction of airfoil stall using Navier-Stokes equations in streamline coordinates

A Navier-Stokes procedure to calculate the flow about an airfoil at incidence was developed. The parabolized equations are solved in the streamline coordinates generated for an arbitrary airfoil shape using conformal mapping. A modified k-epsilon turbulence model is applied in the entire domain, but the eddy viscosity in the laminar region is suppressed artificially to simulate the region correctly. The procedure was applied to airfoils at various angles of attack, and the results are quite satisfactory for both laminar and turbulent flows. It is shown that the present choice of the coordinate system reduces the error due to numerical diffusion, and that the lift is accurately predicted for a wide range of incidence.

Choi, D. H.↗

NASA NTRS2005

Convective lofting links Indian Ocean air pollution to paradoxical South Atlantic ozone maxima

We describe a broad resolution of the Atlantic Parado concerning the seasonal and geographic distribution, of tropical tropospheric ozone. We highlight periods of significant maximum tropospheric O3 for Jan.- April, 1999, exploiting satellite estimates and SHADOZ (Southern Hemisphere Additional Ozonesondes). Trajectory analyses connecting sondes and Total Tropospheric Ozone (TTO) maps suggest a complex influence from the Indian Ocean: beginning with mixed combustion sources, then low level transport, cumulonimbus venting, possible stratospheric input, and finally high-level transport to the west, with possible mixing over Africa. For the Jan.-March highest column-O3 periods in the Atlantic, distinct sounding peaks trace to specific NO sources, especially lightning, while in the same episodes, recurring every 20-50 days, more diffuse buildups of Indian-to-Atlantic pollution make important contributions.

Chatfield, R. B.↗

NASA NTRS1977

Temperature dependence of Fe/++/ crystal field spectra - Implications to mineralogical mapping of planetary surfaces

Results are reported of Fe(++) crystal field spectral measurements for olivines and pyroxenes up to 400 C. The results are correlated with crystal structure data at elevated temperatures, and the validity of remote-sensed identifications of minerals on hot surfaces of the moon and Mercury is assessed. Two techniques were used to obtain spectra of minerals at elevated temperatures using a spectrophotometer. One employed a diamond cell assembly or a specially designed sample holder to measure polarized absorption spectra of heated single crystals. For the other technique, a sample holder was designed to attach to a diffuse reflectance accessory to produce reflectance spectra of heated powdered samples. Polarized absorption spectra of forsterite at 20-400 C are shown in a graph. Other graphs show the temperature dependence of Fe(++) crystal field bands in olivines, the diffuse reflectance spectra of olivine at 40-400 C, the polarization absorption spectra of orthopyroxene at 30-400 C, the diffuse reflectance spectra of pigeonite at 40-400 C, and unpolarized absorption spectra of lunar pyroxene from Apollo 15 rock 15058.

Sung, C.-M.↗

NASA NTRS1987

The acousto-ultrasonic approach

The nature and underlying rationale of the acousto-ultrasonic approach is reviewed, needed advanced signal analysis and evaluation methods suggested, and application potentials discussed. Acousto-ultrasonics is an NDE technique combining aspects of acoustic emission methodology with ultrasonic simulation of stress waves. This approach uses analysis of simulated stress waves for detecting and mapping variations of mechanical properties. Unlike most NDE, acousto-ultrasonics is less concerned with flaw detection than with the assessment of the collective effects of various flaws and material anomalies. Acousto-ultrasonics has been applied chiefly to laminated and filament-wound fiber reinforced composites. It has been used to assess the significant strength and toughness reducing effects that can be wrought by combinations of essentially minor flaws and diffuse flaw populations. Acousto-ultrasonics assesses integrated defect states and the resultant variations in properties such as tensile, shear, and flexural strengths and fracture resistance. Matrix cure state, porosity, fiber orientation, fiber volume fraction, fiber-matrix bonding, and interlaminar bond quality are underlying factors.

Vary, Alex↗

NASA NTRS1988

The acousto-ultrasonic approach

Vary, Alex↗

NASA NTRS1995

Atmospheric response in aurora experiment: Observations of E and F region neutral winds in a region of postmidnight diffuse aurora

The goal of the Atmospheric Response in Aurora (ARIA) experiment carried out at Poker Flat, Alaska, on March 3, 1992, was to determine the response of the neutral atmosphere to the long-lived, large-scale forcing that is characteristic of the diffuse aurora in the post midnight sector. A combination of chemical release rocket wind measurements, instrumented rocket composition measurements, and ground-based optical measurements were used to characterize the response of the neutral atmosphere. The rocket measurements were made at the end of a 90-min period of strong Joule heating. We focus on the neutral wind measurements made with the rocket. The forcing was determined by running the assimilated mapping of ionospheric electrodynamics (AMIE) analysis procedure developed at the National Center for Atmospheric Research. The winds expected at the latitude and longitude of the experiment were calculated using the spectral thermospheric general circulation model developed at the Danish Meteorological Institute. Comparisons of the observations and the model suggest that the neutral winds responded strongly in two height ranges. An eastward wind perturbation of approximately 100 m/s developed between 140 and 200 km altitude with a peak near 160 km. A southwestward wind with peak magnitude of approximately 150 m/s developed near 115 km altitude. The large amplitude winds at the lower altitude are particularly surprising. They appear to be associated with the upward propagating semidiurnal tide. However, the amplitude is much larger than predicted by any of the tidal models, and the shear found just below the peak in the winds was nominally unstable with a Richardson number of approximately 0.08.

Larsen, M. F.↗

DOE OSTI2020

Directional Gateway to Metal Oxidation: 3D Chemical Mapping Unfolds Oxygen Diffusional Pathways in Rhodium Nanoparticles

The interaction of oxygen with a reactive metal is ubiquitous, yet the precise atomic-level mechanisms and pathways leading to the formation of a surface oxide are not well-understood. We report oxygen atom distributions inside Rh single nanoparticles using atom probe microscopy (APM) and demonstrate that mainly facets of the ?022¯? crystallographic directions act as oxygen-permeable gateways. The highly anisotropic spatial distribution of incorporated oxygen atoms is in agreement with video-field emission analyses according to which {113} facets of the ?022¯? zones act as portals for subsurface diffusion. In addition to providing a more fundamental understanding of the precursor states to metal corrosion, in particular for the case of nanosized metal particles, our studies are also relevant for heterogeneous catalysis where catalytic activity and selectivity conform to reaction-induced structural changes of metal nanoparticles.

Lambeets, Sten V M.↗

DOE OSTI2021

Magnetohydrodynamic Control of Interfacial Degradation in Lithium-Ion Batteries for Fast Charging Applications

Interfacial anodic degradation in graphitic materials under fast charging conditions causes severe performance loss and safety hazard in lithium ion batteries. We present a novel method for minimizing the growth of these aging mechanism by application of an external magnetic field. Under magnetic field, paramagnetic lithium ions experience a magnetohydrodynamic force, which rotates the perpendicularly diffusing species and homogenizes the ionic transport. This phenomenon minimizes the overpotential hotspots at the anode/separator interface, consequently reducing SEI growth, lithium plating, and interfacial fracture. In situ electrochemical measurements indicate an improvement in capacity for lithium cobalt oxide/graphite pouch cell (20 mAh) charged from 1–5 C under an applied field of 1.8 kG, with a maximum capacity gain of 22% at 5C. Post-mortem FE-SEM and EDS mapping shows that samples charged with magnetic field have a reduced lithium deposition at 3C and a complete suppression of interfacial fracture at 5C. At 5C, a 24% reduction in the lithium content is observed by performing XPS on the anodic interfacial film. Finally, fast charging performance under variable magnetic field strengths indicate a saturation behavior in capacity at high fields (>2 kG), thereby limiting the field and consequent energy requirements to obtain maximum capacity gain under extreme conditions.

electromagnetism↗

DOE OSTI2025

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater Using Aqueous and Synchrotron X-ray Characterization

Ion exchange shows promise for recovering phosphate from wastewater as value-added products, but requires high phosphate selectivity to compete with conventional treatment. Hybrid anion exchange (HAIX) resins, which contain non-selective basic functional groups and selective iron oxide nanoparticles (FeOnp), can effectively remove phosphate from wastewater. However, knowledge gaps remain regarding the mechanisms of phosphate selectivity and influence of competing ions, hindering needed efforts to model adsorption dynamics and design scalable adsorption processes for varying wastewaters. To address these gaps, we integrated aqueous-phase adsorption analysis with solid-phase, synchrotron-based X-ray characterization; this integration facilitated elucidation of the distribution and speciation of iron, phosphate, and competing anions on HAIX resins. We compared a quaternary ammonium-functionalized HAIX resin (SBA) to a tertiary amine version (WBA) to determine the role of functional groups. X-ray radiography revealed differences in FeOnp speciation (goethite vs. ferrihydrite) and distribution (peripheral vs. homogeneous) between the resins, resulting in varied phosphate affinity and intraparticle diffusion resistance. Using micro-X-ray fluorescence (μ-XRF) and micro-X-ray absorption near-edge structure (μ-XANES) spectroscopy, we identified differences in where and how phosphate binds across resin types and wastewaters. Across wastewater compositions, FeOnp sites in WBA contribute more to phosphate adsorption than in SBA, possibly due to variations in Fe distribution and speciation. Phosphate adsorption densities calculated from quantitative μ-XRF maps matched those from aqueous analysis, demonstrating the effectiveness of this integrated approach. Altogether, results demonstrate the use of synchrotron-based X-ray characterization for investigating adsorption mechanisms and advance HAIX as a phosphate recovery technology from complex wastewaters.

Nutrient recovery↗

DOE OSTI2023

Multidimensional visualization of the dynamic evolution of Li metal via in situ/operando methods

The growing demands for high-energy density electrical energy storage devices stimulate the coupling of conversion-type cathodes and lithium (Li) metal anodes. While promising, the use of these “Li-free” cathodes brings new challenges to the Li anode interface, as Li needs to be dissolved first during cell operation. In this study, we have achieved a direct visualization and comprehensive analysis of the dynamic evolution of the Li interface. The critical metrics of the interfacial resistance, Li growth, and solid electrolyte interface (SEI) distribution during the initial dissolution/deposition processes were systematically investigated by employing multidimensional analysis methods. They include three-electrode impedance tests, in situ atomic force microscopy, scanning electrochemical microscopy, and cryogenic scanning transmission electron microscopy. The high-resolution imaging and real-time observations show that a loose, diffuse, and unevenly distributed SEI is formed during the initial dissolution process. This leads to the dramatically fast growth of Li during the subsequent deposition, deviating from Fick’s law, which exacerbates the interfacial impedance. The compactness of the interfacial structure and enrichment of electrolyte species at the surface during the initial deposition play critical roles in the long-term stability of Li anodes, as revealed by operando confocal Raman spectroscopic mapping. In conclusion, our observations relate to ion transfer, morphological and structural evolution, and Li (de)solvation at Li interfaces, revealing the underlying pathways influenced by the initial dissolution process, which promotes a reconsideration of anode investigations and effective protection strategies.

25 ENERGY STORAGE↗

NASA NTRS1984

A Wide Latitude CO Survey of Molecular Clouds in the Northern Milky Way

It is now well established that molecular clouds are an important part of the interstellar medium, containing much or most of the dense, cold component of the gas, and producing the massive stars and supernovae responsible for the diffuse, hot component. It would therefore appear essential in formulating a complete picture of the local interstellar medium to have some knowledge of the distribution and properties of nearly molecular clouds. The Goddard-Columbia 1.2 meter telescope was used to carry out a wide latitude, low angular resolution survey of CO along most of the first galactic quadrant and a small part of the second. A plane-of-the-sky map, which resulted from numerically integrating the survey over radial velocity, is presented. The Great Rift and the Aquila Rift molecular clouds of the Milky Way are discussed.

Dame, T. M.↗

NASA NTRS1995

Centrifugal and Axial Pump Design and Off-Design Performance Prediction

A meanline pump-flow modeling method has been developed to provide a fast capability for modeling pumps of cryogenic rocket engines. Based on this method, a meanline pump-flow code PUMPA was written that can predict the performance of pumps at off-design operating conditions, given the loss of the diffusion system at the design point. The design-point rotor efficiency and slip factors are obtained from empirical correlations to rotor-specific speed and geometry. The pump code can model axial, inducer, mixed-flow, and centrifugal pumps and can model multistage pumps in series. The rapid input setup and computer run time for this meanline pump flow code make it an effective analysis and conceptual design tool. The map-generation capabilities of the code provide the information needed for interfacing with a rocket engine system modeling code. The off-design and multistage modeling capabilities of PUMPA permit the user to do parametric design space exploration of candidate pump configurations and to provide head-flow maps for engine system evaluation.

Veres, Joseph P.↗