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DOE OSTI2025

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗

DOE OSTI2022

Global centroid moment tensor solutions in a heterogeneous earth: the CMT3D catalogue

SUMMARY For over 40 yr, the global centroid-moment tensor (GCMT) project has determined location and source parameters for globally recorded earthquakes larger than magnitude 5.0. The GCMT database remains a trusted staple for the geophysical community. Its point-source moment-tensor solutions are the result of inversions that model long-period observed seismic waveforms via normal-mode summation for a 1-D reference earth model, augmented by path corrections to capture 3-D variations in surface wave phase speeds, and to account for crustal structure. While this methodology remains essentially unchanged for the ongoing GCMT catalogue, source inversions based on waveform modelling in low-resolution 3-D earth models have revealed small but persistent biases in the standard modelling approach. Keeping pace with the increased capacity and demands of global tomography requires a revised catalogue of centroid-moment tensors (CMT), automatically and reproducibly computed using Green's functions from a state-of-the-art 3-D earth model. In this paper, we modify the current procedure for the full-waveform inversion of seismic traces for the six moment-tensor parameters, centroid latitude, longitude, depth and centroid time of global earthquakes. We take the GCMT solutions as a point of departure but update them to account for the effects of a heterogeneous earth, using the global 3-D wave speed model GLAD-M25. We generate synthetic seismograms from Green's functions computed by the spectral-element method in the 3-D model, select observed seismic data and remove their instrument response, process synthetic and observed data, select segments of observed and synthetic data based on similarity, and invert for new model parameters of the earthquake’s centroid location, time and moment tensor. The events in our new, preliminary database containing 9382 global event solutions, called CMT3D for ‘3-D centroid-moment tensors’, are on average 4 km shallower, about 1 s earlier, about 5 per cent larger in scalar moment, and more double-couple in nature than in the GCMT catalogue. We discuss in detail the geographical and statistical distributions of the updated solutions, and place them in the context of earlier work. We plan to disseminate our CMT3D solutions via the online ShakeMovie platform.

58 GEOSCIENCES↗

DOE OSTI2022

The intermediate in a nitrate-responsive ω-amidase pathway in plants may signal ammonium assimilation status

Abstract A metabolite of ammonium assimilation was previously theorized to be involved in the coordination of the overall nitrate response in plants. Here we show that 2-hydroxy-5-oxoproline, made by transamination of glutamine, the first product of ammonium assimilation, may be involved in signaling a plant’s ammonium assimilation status. In leaves, 2-hydroxy-5-oxoproline met four foundational requirements to be such a signal. First, when it was applied to foliage, enzyme activities of nitrate reduction and ammonium assimilation increased; the activities of key tricarboxylic acid cycle-associated enzymes that help to supply carbon skeletons for amino acid synthesis also increased. Second, its leaf pools increased as nitrate availability increased. Third, the pool size of its precursor, Gln, reflected ammonium assimilation rather than photorespiration. Fourth, it was widely conserved among monocots, dicots, legumes, and nonlegumes and in plants with C3 or C4 metabolism. Made directly from the first product of ammonium assimilation, 2-hydroxy-5-oxoproline acted as a nitrate uptake stimulant. When 2-hydroxy-5-oxoproline was provided to roots, the plant’s nitrate uptake rate approximately doubled. Plants exogenously provided with 2-hydroxy-5-oxoproline to either roots or leaves accumulated greater biomass. A model was constructed that included the proposed roles of 2-hydroxy-5-oxoproline as a signal molecule of ammonium assimilation status in leaves, as a stimulator of nitrate uptake by roots and nitrate downloading from the xylem. In summary, a glutamine metabolite made in the ω-amidase pathway stimulated nitrate uptake by roots and was likely to be a signal of ammonium assimilation status in leaves. A chemical synthesis method for 2-hydroxy-5-oxoproline was also developed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

In-situ, nanoscale fracture toughness measurements for improved mechanical interfaces

In this project, we demonstrated stable nanoscale fracture in single-crystal silicon using an in-situ wedge-loaded double cantilever beam (DCB) specimen. The fracture toughness KIC was calculated directly from instrumented measurement of force and displacement via finite element analysis with frictional corrections. Measurements on multiple test specimens were used to show K IC = 0.72 ± 0.07 MPa m 1/2 on {111} planes and observe the crack-growth resistance curve in <500 nm increments. The exquisite stability of crack growth, instrumented measurement of material response, and direct visual access to observe nanoscale fracture processes in an ideally brittle material differentiate this approach from prior DCB methods.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Quantitative fluorescence measurements of the OH radical in high pressure methane flames

A method for quantifying laser-induced fluorescence signals from the OH radical in high-pressure flames is presented. The fluorescence signal per unit OH mole fraction is modeled as a function of temperature, pressure, and overall flame stoichiometry. Known values of the collisional quenching cross sections as a function of temperature are used to model the electronic quench rate. The reverse A - X (1.0) Q15 transition is used with broadband collection to measure single-point fluorescence produced by a pulsed Nd:YAG-pumped, frequency-doubled dye laser. Laser absorption and thermocouples are used to measure absolute OH concentration and temperature, respectively, which are used to confirm the validity of the model. Measurements are made in CH4/O2/N2 flames up to 10 atm.

Battles, B. E.↗

NASA NTRS1998

Performance Improvements to the Lidar Atmospheric Sensing Experiment (LASE)

Lidar Atmospheric Sensing Experiment (LASE) is the first fully-engineered, modular, tunable, autonomous Differential Absorption Lidar (DIAL) system for the remote measurement of water vapor, aerosols and clouds across the troposphere. It was designed, built and environmentally tested at LARC. LASE was designed to fly aboard a NASA/Ames ER-2 aircraft (NASA's high altitude aircraft) and operate at altitudes from 58,000 to 70,000 feet. Since its first flight on May 11, 1994, it has flown 28 total missions on board the ER-2. LASE has been validated with results showing an accuracy better than the initial requirement for vertical profiles of water vapor in the troposphere. LASE can also deploy on several other aircraft including the NASA P-3 and will fly aboard the NASA DC-8 during the Convection And Moisture EXperiment (CAMEX) in July-September 1998. The tunable laser system of LASE was designed to operate in a double-pulse mode at 5Hz, with energy outputs of up to 15OmJ per pulse in the 813 to 819nm wavelength region and with 99% of the output energy within a spectral interval of 1.06 pm. Sixteen wavelengths were selected to cover the various water vapor absorption cross sections needed for the DIAL measurement. The Ti:Sapphire laser was constructed using a frequency-doubled Nd:YAG laser as the pump source and a single mode diode laser as a injection seeder for the Ti:Al2O3 laser. We have improved the LASE instrument in several important ways. Improvements to the seed source have demonstrated that DFB laser diodes can be used as reliable seed sources on airborne DIAL instruments. The DFB diode has enabled LASE to gather more data and significantly reduced the maintenance required to insure that the system performance requirements are met. The multiwavelength sequential seeding technique is the current method of data collection for LASE. It has the advantages of providing an entire atmospheric coverage of H2O(v) from the ground to the aircraft altitude along a single ground track. The development of a flight deployable system to measure spectral purity will insure that the LASE instrument or any future flight based DIAL system can meet the performance specifications to insure data accuracy.

Edwards, W. C.↗

NASA NTRS1994

Multiple Core Galaxies: Implications for M31

It is generally perceived that two cores cannot survive very long within the nuclear regions of a galaxy. The recent HST discovery of a double nucleus in M31 brings this question into prominence. Physical conditions in the nuclear regions of a typical galaxy help a second core survive so it can orbit for a long time, possibly for thousands of orbits. Given the nearly uniform mass density in a core, tidal forces within a core radius are compressive in all directions and help the core survive the buffeting it takes as it orbits near the center of the galaxy. We use numerical experiments to illustrate these physical principles. Modifications to the experimental method allow the full power of the experiments to be concentrated on the nuclear regions. Spatial resolution of about 0.2 parsec comfortably resolves detail within the 1.4 parsec core radius of the second, but brighter, core (P1) in M31. The same physical principles apply in other astronomical situations, such as dumbbell galaxies, galaxies orbiting near the center of a galaxy cluster, and subclustering in galaxy clusters. The experiments also illustrate that galaxy encounters and merging are quite sensitive to external tidal forces, such as those produced by the gravitational potential in a group or cluster of galaxies.

Smith, B. F.↗

DOE OSTI2021

Seismic Ambient Noise Analyses Reveal Changing Temperature and Water Signals to 10s of Meters Depth in the Critical Zone

The critical zone sustains terrestrial life, but we have few tools to explore it efficiently beyond the first few meters of the subsurface. Using analyses of high-frequency ambient seismic noise from densely spaced seismometers deployed in the forested Shale Hills subcatchment of the Susquehanna Shale Hills Critical Zone Observatory (SSHCZO), we show that temporal changes in seismic velocities at depths from ~1 m to tens of m can be detected. Furthermore, these changes are driven by variations at the land surface. The Moving-Window Cross-Spectral (MWCS) method was employed to measure seismic-velocity changes in coda waves at hourly resolution in 10 different frequency bands. We observed a diurnal signal, a seasonal signal, and a meteorological-event-based signal. These signals were compared to time-series measurements of precipitation, well water levels, soil moisture, soil temperature, air temperature, latent heat flux, and air pressure in the heavily instrumented catchment. Most of the velocity changes can be explained by variations in temperature that result in thermoelastic strains that propagate to depth. But some double minima in seismic velocity time-series observed after large rain events were attributed in part to the effects of water infiltration. These results show that high-frequency ambient noise data may in some locations be used to detect changes in the critical zone from ~1 to ~100 m or greater depth with hourly resolution. But interpretation of such data requires multiple environmental data sets to deconvolve the complex interrelationships among thermoelastic and hydrological effects in the subsurface critical zone.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Sub-quarter micrometer periodically poled Al 0.68 Sc 0.32 N for ultra-wideband photonics and acoustic devices

In this study, we demonstrate the ability of polarity inversion of sputtered aluminum scandium nitride thin films through post-fabrication processes with domain widths as small as 220 nm at a periodicity of 440 nm. An approach using photo- and electron-beam lithography to generate sub-quarter micrometer feature size with adjustable duty cycle through a lift-off process is presented. Here, the film with a coercive field $E_c^+$ of 5.35 MV/cm was exercised first with a 1 kHz triangular double bipolar wave and ultimately poled with a 0.5 kHz double monopolar wave using a Radiant Precision Premier II tester. The metal polar (M-polar) and nitrogen polar (N-polar) domains were identified and characterized through potassium hydroxide wet etching as well as piezoresponse force microscopy (PFM). Well-distinguished boundaries between the oppositely polarized domain regions were confirmed through the phase diagram of the PFM results. The relationship between the electrode width, poling voltage, and domain growth was experimentally studied and statistically analyzed, where 7.96 nm/V domain width broadening vs escalating poling voltage was observed. This method produces extremely high domain spatial resolution in III-nitride materials via poling and is transferable to a CMOS-compatible photolithography process. The spatial resolution of the periodically poled Al 0.68 Sc 0.32 N is suitable for second-harmonic generation of deep ultraviolet through quasi-phase-matching and RF MEMS operating in the X-Band spectrum.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Albedo of the ocean-atmosphere system - Influence of sea foam

The influence of the ocean's optical properties and wind induced sea surface foam (white caps) on the short-wave albedo of the ocean-atmosphere system is studied by solving the radiative transfer equation using a Monte Carlo method. It is found that for a foam free ocean, the planetary albedo of a very clear ocean is at most 10 percent greater than that for a totally absorbing ocean. However, the introduction of a relatively small amount of sea foam on the surface can produce a considerable increase in the albedo, especially if the foam is highly reflecting. For example, it is shown that for foam which is totally reflecting (the foam albedo is 1), an increase in the wind speed from 6 to 14 m/sec would double the planetary albedo for small solar zenith angles.

Gordon, H. R.↗

NASA NTRS1978

A comparison of constant-load and constant-deflection stress-corrosion tests on precracked DCB specimens

A comparison is made between measurements of stress-corrosion crack propagation made by a constant-load procedure and by a constant-deflection procedure. Precracked double cantilever beam specimens from 7075 aluminum alloy plate were used. The specimens were oriented in such a way that cracking would begin in the short-transverse plane and would propagate in the rolling direction. The specimens were subjected to a buffered salt-chromate solution and a 3.6% synthetic sea salt solution. The measurements were made optically with a binocular microscope. Stress intensities and crack lengths were calculated and crack velocities were obtained. Velocity was plotted against the average calculated stress intensity. Good agreement between the two methods was found for the salt-chromate solution, although some descrepancies were noted for the artificial sea salt solution.

Dorward, R. C.↗

NASA NTRS1984

Solidification and crystal growth of solid solution semiconducting alloys

Problems associated with the solidification and crytal growth of solid-solution semiconducting alloy crystals in a terrestrial environment are described. A detailed description is given of the results for the growth of mercury cadmium telluride (HgCdTe) alloy crystals by directional solidification, because of their considerable technological importance. A series of HgCdTe alloy crystals are grown from pseudobinary melts by a vertical Bridgman method using a wide range of growth rates and thermal conditions. Precision measurements are performed to establish compositional profiles for the crystals. The compositional variations are related to compositional variations in the melts that can result from two-dimensional diffusion or density gradient driven flow effects ahead of the growth interface. These effects are discussed in terms of the alloy phase equilibrium properties, the recent high temperature thermophysical data for the alloys and the highly unusual heat transfer characteristics of the alloy/ampule/furnace system that may readily lead to double diffusive convective flows in a gravitational environment.

Lehoczky, S. L.↗

NASA NTRS1991

Navier-Stokes solutions for an oscillating double-delta wing

An upwind-biased implicit scheme is used to investigate steady-state and unsteady Navier-Stokes solutions of the vortical flow over a double-delta wing configuration. The governing equations are solved numerically with a fully upwind, implicit, iterative, and factorized numerical scheme. Steady-state solutions for fixed angles of attack and unsteady solutions for a sinusoidal oscillatory motion are obtained. The steady-state solutions on the baseline grid are in agreement with the experiment, and grid refinements show some improvements of the predictions. The higher-order accuracy of the present scheme yields equivalent solutions on smaller grid densities compared to solutions obtained with a second-order accurate method on larger grids. As the angle of attack increases, the grid resolution requirements for adequate resolution of the leeward-side vortical flowfield become very severe. The unsteady solutions are in general agreement with the measurements and show a qualitative correlation with the experiment.

Ekaterinaris, John A.↗

NASA NTRS1995

Effects of stitching on fracture toughness of uniweave textile graphite/epoxy laminates

The effects of through-the-thickness stitching on impact damage resistance, impact damage tolerance, and Mode 1 and Mode 2 fracture toughness of textile graphite/epoxy laminates were studied experimentally. Graphite/epoxy laminates were fabricated from AS4 graphite uniweave textiles and 3501-6 epoxy using Resin Transfer Molding. The cloths were stitched with Kevlar(tm) and glass yarns before resin infusion. Delamination was implanted during processing to simulate impact damage. Sublaminate buckling tests were performed in a novel fixture to measure Compression After Impact (CAI) strength of stitched laminates. The results show that CAI strength can be improved up to 400% by through-the-thickness stitching. Double Cantilever Beam tests were performed to study the effect of stitching on Mode 1 fracture toughness G(sub 1c). It was found that G(sub 1c) increased 30 times for a low stitching density of 16 stitches/sq in. Mode 2 fracture toughness was measured by testing the stitched beams in End Notch Flexure tests. Unlike in the unstitiched beams, crack propagation in the stitched beams was steady. The current formulas for ENF tests were not found suitable for determining G(sub 2C) for stitched beams. Hence two new methods were developed - one based on crack area measured from ultrasonic C-scanning and the other based on equivalent crack area measured from the residual stiffness of the specimen. The G(sub 2c) was found to be at least 5-15 times higher for the stitched laminates. The mechanisms by which stitching increases the CAI strength and fracture toughness are discussed.

Sankar, Bhavani V.↗

NASA NTRS1989

Comparison of the lipid composition of oat root and coleoptile plasma membranes: lack of short-term change in response to auxin

The total lipid composition of plasma membranes (PM), isolated by the phase partitioning method from two different oat (Avena sativa L.) tissues, the root and coleoptile, was compared. In general, the PM lipid composition was not conserved between these two organs of the oat seedling. Oat roots contained 50 mole percent phospholipid, 25 mole percent glycolipid, and 25 mole percent free sterol, whereas comparable amounts in the coleoptile were 42, 39, and 19 mole percent, respectively. Individual lipid components within each lipid class also showed large variations between the two tissues. Maximum specific ATPase activity in the root PM was more than double the activity in the coleoptile. Treatment of coleoptile with auxin for 1 hour resulted in no detectable changes in PM lipids or extractable ATPase activity. Differences in the PM lipid composition between the two tissues that may define the limits of ATPase activity are discussed.

NASA Discipline Plant Biology↗

DOE OSTI2020

Diffusivity and Structure of Room Temperature Ionic Liquid in Various Organic Solvents

Room-temperature ionic liquids (RTILs) hold promise for applications in electric double layer capacitors (EDLCs), owing to a much wider potential window, lower vapor pressure, and better thermal and chemical stabilities compared to conventional aqueous and organic electrolytes. However, because the low diffusivity of ions in neat RTILs negates the EDLCs’ advantage of high power density, the ionic liquids are often used in mixture with organic solvents. In this study, we measured the diffusivity of cations and anions in RTIL, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) ([BMIM + ][TFSI – ]), mixed with 10 organic solvents, by using the pulsed-field gradient NMR method. The ion diffusivity was found to follow that of neat solvents and in most studied solvents showed an excellent agreement with the predicted values reported in the recent molecular dynamics (MD) study [Thompson, M. W.; J. Phys. Chem. B 2019, 123, 1340-1347]. In two solvents consisting of long-chain molecules, however, the MD simulations predictions slightly underestimated the ionic diffusivities. The degree of ion dissociation was also estimated for each solvent by comparing the ionic conductivity with the molar conductivity derived from the diffusion measurements. The degree of ion dissociation and the hydrodynamic radius of ions suggest that the ions are coordinated by ~1 solvent molecule. Finally, the scarcity of solvent–ion interactions explains the fact that the diffusivity of ions in the mixture significantly depends on the viscosity of the solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Integrated Circular Economy Model System for Direct Lithium Extraction: From Minerals to Batteries Utilizing Aluminum Hydroxide

Aluminum hydroxide, an abundant mineral found in nature, exists in four polymorphs: gibbsite, bayerite, nordstrandite, and doyleite. Among these polymorphs gibbsite, bayerite, and commercially synthesized amorphous aluminum hydroxide have been investigated as sorbent materials for lithium extraction from sulfate solutions. The amorphous form of Al(OH) 3 exhibits a reactivity higher than that of the naturally occurring crystalline polymorphs in terms of extracting Li + ions. This study employed high-temperature oxide melt solution calorimetry to explore the energetics of the sorbent polymorphs. The enthalpic stability order was measured to be gibbsite > bayerite > amorphous Al(OH) 3 . The least stable form, amorphous Al(OH) 3 , undergoes a spontaneous reaction with lithium, resulting in the formation of a stable layered double hydroxide phase. Consequently, amorphous Al(OH) 3 shows promise as a sorbent material for selectively extracting lithium from clay mineral leachate solutions. Further, this research demonstrates the selective direct extraction of Li + ions using amorphous aluminum hydroxide through a liquid–solid lithiation reaction, followed by acid-free delithiation and relithiation processes, achieving an extraction efficiency of 86%, and the maximum capacity was 37.86 mg·g –1 in a single step during lithiation. With high selectivity during lithiation and nearly complete recoverability of the sorbent material during delithiation, this method presents a circular economy model. Furthermore, a life cycle analysis was conducted to illustrate the environmental advantages of replacing the conventional soda ash-based precipitation process with this method, along with a simple operational cost analysis to evaluate reagent and fuel expenses.

25 ENERGY STORAGE↗

DOE OSTI2022

Fitness Landscape-Guided Engineering of Locally Supercharged Virus-like Particles with Enhanced Cell Uptake Properties

Protein-based nanoparticles are useful models for the study of self-assembly and attractive candidates for drug delivery. Virus-like particles (VLPs) are especially promising platforms for expanding the repertoire of therapeutics that can be delivered effectively as they can deliver many copies of a molecule per particle for each delivery event. However, their use is often limited due to poor uptake of VLPs into mammalian cells. In this study, we use the fitness landscape of the bacteriophage MS2 VLP as a guide to engineer capsid variants with positively charged surface residues to enhance their uptake into mammalian cells. By combining mutations with positive fitness scores that were likely to produce assembled capsids, we identified two key double mutants with internalization efficiencies as much as 67-fold higher than that of wtMS2. Internalization of these variants with positively charged surface residues depends on interactions with cell surface sulfated proteoglycans, and yet, they are biophysically similar to wtMS2 with low cytotoxicity and an overall negative charge. Additionally, the best-performing engineered MS2 capsids can deliver a potent anticancer small-molecule therapeutic with efficacy levels similar to antibody-drug conjugates. Through this work, we were able to establish fitness landscape-based engineering as a successful method for designing VLPs with improved cell penetration. These findings suggest that VLPs with positive surface charge could be useful in improving the delivery of small-molecule- and nucleic acid-based therapeutics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗