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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

Previously observed formation of substoichiometric titanium oxide dendritic structures across terraces of Au(111) is computationally studied and shown to follow the classical fractal formation mechanism of diffusion-limited aggregation (DLA). Globally optimized gas-phase oxide cluster structures are sampled in a variety of landing formations on gold surfaces and shown to favor isomers driving polymerization to Brownian tree fractal structures. Mobility of Ti 3 O 5 monomers is shown to be extremely high, with diffusion barriers of 0.21 eV or less. Through bonding stabilization, polymerization of these monomers is energetically favorable and irreversible on the 111 terrace but geometrically impossible to propagate along the step edge. Simulated scanning tunneling microscopy (STM) images show strong similarity to experiment. By contrast, observation of Ti 3 O 6 aggregating as wires along step edges is explained by the affinity of oxygen to step edges and statistical arguments for aggregation entropy at the step, in addition to low barriers for monomer diffusion and polymerization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoluminescence Dynamics Defined by Exciton Trapping Potential of Coupled Defect States in DNA-Functionalized Carbon Nanotubes

Chemical reactions between semiconducting single-wall carbon nanotubes (SWCNTs) and single-stranded DNA (ssDNA) achieve spatially patterned covalent functionalization sites and create coupled fluorescent quantum defects on the nanotube surface, tailoring SWCNT photophysics for applications such as single-photon emitters in quantum information technologies. The evaluation of relaxation dynamics of photoluminescence (PL) from those coupled quantum defects is essential for understanding the nanotube electronic structure and beneficial to the design of quantum light emitters. Here, we measured the PL decay for ssDNA-functionalized SWCNTs as a function of the guanine content of the ssDNA oligo that dictates the red-shifting of their PL emission peaks relative to the band-edge exciton. We then correlate the observed dependence of PL decay dynamics on energy red-shifts to the exciton potential energy landscape, which is modeled using first-principles approaches based upon the morphology of ssDNA-altered SWCNTs obtained by atomic force microscopy (AFM) imaging. In this work, our simulations illustrate that the multiple guanine defects introduced within a single ssDNA strand strongly interact to create a deep exciton trapping well, acting as a single hybrid trap. The emission decay from the distinctive trapping potential landscape is found to be biexponential for ssDNA-modified SWCNTs. We attributed the fast time component of the biexponential PL decay to the redistribution of exciton population among the lowest energy bright states and a manifold of dark states emerging from the coupling of multiple guanine defects. The long lifetime component in the biexponential decay, on the other hand, is attributed to the redistribution of exciton population among different exciton trapping sites that arise from the binding of multiple ssDNA strands along the nanotube axis. AFM measurements indicate that those trapping sites are separated on average by ~8 nm along the nanotube axis.

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

Controlled manipulation of oxygen vacancies using nanoscale flexoelectricity

Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implications for device applications. Here using a homoepitaxial strontium titanate thin film, we demonstrate a controlled manipulation of the oxygen vacancy distribution using the mechanical force from a scanning probe microscope tip. By combining Kelvin probe force microscopy imaging and phase-field simulations, we show that oxygen vacancies can move under a stress-gradient-induced depolarisation field. When tailored, this nanoscale flexoelectric effect enables a controlled spatial modulation. In motion, the scanning probe tip thereby deterministically reconfigures the spatial distribution of vacancies. Finally, the ability to locally manipulate oxygen vacancies on-demand provides a tool for the exploration of mesoscale quantum phenomena and engineering multifunctional oxide devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular pathway and structural mechanism of human oncochannel TRPV6 inhibition by the phytocannabinoid tetrahydrocannabivarin

The calcium-selective oncochannel TRPV6 is an important driver of cell proliferation in human cancers. Despite increasing interest of pharmacological research in developing synthetic inhibitors of TRPV6, natural compounds acting at this channel have been largely neglected. On the other hand, pharmacokinetics of natural small-molecule antagonists optimized by nature throughout evolution endows these compounds with a medicinal potential to serve as potent and safe next-generation anti-cancer drugs. Here we report the structure of human TRPV6 in complex with tetrahydrocannabivarin (THCV), a natural cannabinoid inhibitor extracted from Cannabis sativa . We use cryo-electron microscopy combined with electrophysiology, calcium imaging, mutagenesis, and molecular dynamics simulations to identify THCV binding sites in the portals that connect the membrane environment surrounding the protein to the central cavity of the channel pore and to characterize the allosteric mechanism of TRPV6 inhibition. We also propose the molecular pathway taken by THCV to reach its binding site. Our study provides a foundation for the development of new TRPV6-targeting drugs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Unveiling mechanisms and onset threshold of humping in high-speed laser welding

The fabrication of fuel cells relies on a rapid laser welding process. However, challenges arise with the occurrence of humping when the welding speed surpasses a critical threshold, which poses difficulties in achieving a smooth surface finish and a consistent weld strength. This study aims to elucidate the humping mechanisms by analyzing the morphology of molten pool and the characteristics of melt flow at varying welding speeds via in situ synchrotron high-speed X-ray imaging and computational fluid dynamics simulations. Our findings indicate that the short keyhole rear wall, the high backward melt velocity, and the prolonged tail of molten pool are the primary factors contributing to the onset of humping. Furthermore, a dimensionless humping index (π h ) was introduced, which successfully captured the onset threshold of humping across different literatures. This index not only provides a quantitative description of the humping formation tendency but also serves as a valuable tool for optimizing the laser welding process.

42 ENGINEERING↗
DOE OSTI2026

Frieze charge-stripes in a correlated kagome superconductor

In kagome metals, geometric frustration, electronic correlations and band topology combine to produce a wide range of intriguing phenomena. Among them, CsCr$_3$Sb$_5$ offers an opportunity to investigate unconventional superconductivity in a strongly correlated kagome system, with indications of frustrated magnetism and quantum criticality. Here, we demonstrate a cascade of density-wave transitions with distinct symmetries in bulk single crystals of CsCr$_3$Sb$_5$. Using spectroscopic imaging scanning tunneling microscopy, we uncover a unidirectional density wave that breaks all mirror symmetries -- resembling a chiral density wave -- but that also retains a mirror glide symmetry. We refer to this as a frieze charge stripe order phase, as its symmetry properties correspond to one of the fundamental frieze symmetry groups. A combination of high-resolution imaging, Fourier analysis and theoretical simulations reveal the key role of sublattice degrees of freedom in stabilizing this phase, characterized by internal chiral textures of opposite handedness. These findings suggest that superconductivity in CsCr$_3$Sb$_5$ emerges from this distinct density wave state and provide fresh insight into realizing electronic phases governed by frieze symmetry groups in quantum materials.

Cheng, Siyu [Boston College, Chestnut Hill, MA (Un↗
DOE OSTI2023

Brominated lipid probes expose structural asymmetries in constricted membranes

Lipids in biological membranes are thought to be functionally organized, but few experimental tools can probe nanoscale membrane structure. Using brominated lipids as contrast probes for cryo-EM and a model ESCRT-III membrane-remodeling system composed of human CHMP1B and IST1, we observed leaflet-level and protein-localized structural lipid patterns within highly constricted and thinned membrane nanotubes. These nanotubes differed markedly from protein-free, flat bilayers in leaflet thickness, lipid diffusion rates and lipid compositional and conformational asymmetries. Simulations and cryo-EM imaging of brominated stearoyl-docosahexanenoyl-phosphocholine showed how a pair of phenylalanine residues scored the outer leaflet with a helical hydrophobic defect where polyunsaturated docosahexaenoyl tails accumulated at the bilayer surface. Combining cryo-EM of halogenated lipids with molecular dynamics thus enables new characterizations of the composition and structure of membranes on molecular length scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Reversible assembly of silica nanoparticles at water–hydrocarbon interfaces controlled by SDS surfactant

Achieving reversible and tunable assembly of silica nanoparticles at liquid–liquid interfaces is vital for a wide range of scientific and technological applications including sustainable subsurface energy applications, catalysis, drug delivery and material synthesis. In this study, we report the mechanisms controlling the assembly of silica nanoparticles (dia. 50 nm and 100 nm) at water–heptane and water–toluene interfaces using sodium dodecyl sulfate (SDS) surfactant with concentrations ranging from 0.001–0.1 wt% using operando ultrasmall/small-angle X-ray scattering, cryogenic scanning electron microscopy imaging and classical molecular dynamics simulations. The results show that the assembly of silica nanoparticles at water–hydrocarbon interfaces can be tuned by controlling the concentrations of SDS. Silica nanoparticles are found to: (a) dominate the interfaces in the absence of interfacial SDS molecules, (b) coexist with SDS at the interfaces at low surfactant concentration of 0.001 wt% and (c) migrate toward the aqueous phase at a high SDS concentration of 0.1 wt%. Energetic analyses suggest that the van der Waals and electrostatic interactions between silica nanoparticles and SDS surfactants increase with SDS concentration. However, the favorable van der Waals and electrostatic interactions between the silica nanoparticles and toluene or heptane decrease with increasing SDS concentration. As a result, the silica nanoparticles migrate away from the water–hydrocarbon interface and towards bulk water at higher SDS concentrations. These calibrated investigations reveal the mechanistic basis for tuning silica nanoparticle assembly at complex interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

High-resolution Thomson parabola for ion analysis

A new, versatile Thomson parabola ion energy (TPIE) analyzer has been designed, constructed, and used at the OMEGA-EP facility. Laser-accelerated multi-MeV ions from hemispherical C targets are transmitted through a W pinhole into a multi-kG magnetic field and subsequently through a parallel electric field of up to 25 kV/cm. The ion drift region has a user-selected length of 10, 50, or 80 cm. With the highest fields, 400-MeV C{sup 6+} and C{sup 5+} may be resolved. TPIE is ten-inch manipulator (TIM)-mounted at OMEGA-EP and can be used opposite either of the EP ps beams. The instrument runs on pressure-interlocked 15-Vdc power available in EP TIM carts. Flux control derives from the insertion depth into the target chamber and the user-selected pinhole dimensions. The detector consists of CR39 backed by an image plate. A fully relativistic simulation code for calculating ion trajectories was employed for design optimization. Excellent agreement of code predictions with the actual ion positions on the detectors is observed. Through pit counting of carbon-ion tracks in CR39, it is shown that conversion efficiency of laser light to energetic carbon ions exceeds {approx}5% for these targets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Application of synchrotron radiation computed microtomography for quantification of bone microstructure in human and rat bones

This work aims to evaluate histomorphometric quantification by synchrotron radiation computed microto-mography in bones of human and rat specimens. Bones specimens are classified as normal and pathological (for human samples) and irradiated and non-irradiated samples (for rat ones). Human bones are specimens which were affected by some injury, or not. Rat bones are specimens which were irradiated, simulating radiotherapy procedures, or not. Images were obtained on SYRMEP beamline at the Elettra Synchrotron Laboratory in Trieste, Italy. The system generated 14 {mu}m tomographic images. The quantification of bone structures were performed directly by the 3D rendered images using a home-made software. Resolution yielded was excellent what facilitate quantification of bone microstructures.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Widely tuneable scattering-type scanning near-field optical microscopy using pulsed quantum cascade lasers

We demonstrate the use of a pulsed quantum cascade laser, wavelength tuneable between 6 and 10 μm, with a scattering-type scanning near-field optical microscope (s-SNOM). A simple method for calculating the signal-to-noise ratio (SNR) of the s-SNOM measurement is presented. For pulsed lasers, the SNR is shown to be highly dependent on the degree of synchronization between the laser pulse and the sampling circuitry; in measurements on a gold sample, the SNR is 26 with good synchronization and less than 1 without. Simulations and experimental s-SNOM images, with a resolution of 100 nm, corresponding to λ/80, and an acquisition time of less than 90 s, are presented as proof of concept. They show the change in the field profile of plasmon-resonant broadband antennas when they are excited with wavelengths of 7.9 and 9.5 μm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Rapid misfit dislocation characterization in heteroepitaxial III-V/Si thin films by electron channeling contrast imaging

Electron channeling contrast imaging (ECCI) is used to characterize misfit dislocations in heteroepitaxial layers of GaP grown on Si(100) substrates. Electron channeling patterns serve as a guide to tilt and rotate sample orientation so that imaging can occur under specific diffraction conditions. This leads to the selective contrast of misfit dislocations depending on imaging conditions, confirmed by dynamical simulations, similar to using standard invisibility criteria in transmission electron microscopy (TEM). The onset and evolution of misfit dislocations in GaP films with varying thicknesses (30 to 250 nm) are studied. This application simultaneously reveals interesting information about misfit dislocations in GaP/Si layers and demonstrates a specific measurement for which ECCI is preferable versus traditional plan-view TEM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Magnonic beam splitter: The building block of parallel magnonic circuitry

We demonstrate a magnonic beam splitter that works by inter-converting magnetostatic surface and backward-volume spin waves propagating in orthogonal sections of a T-shaped yttrium iron garnet structure. The inter-conversion is enabled by the overlap of the surface and volume spin wave bands. This overlap results from the demagnetising field induced along the transversely magnetised section(-s) of the structure and the quantization of the transverse wave number of the propagating spin waves (which are therefore better described as waveguide modes). In agreement with numerical micromagnetic simulations, our Brillouin light scattering imaging experiments reveal that, depending on the frequency, the incident fundamental waveguide magnonic modes may also be converted into higher order waveguide modes. The magnonic beam splitter demonstrated here is an important step towards the development of parallel logic circuitry of magnonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Statistical Modeling and Analysis of k -Layer Coverage of Two-Dimensional Materials in Inkjet Printing Processes

Two-dimensional layered materials/flakes, also known as crystalline atom-thick layer nanosheets, have recently been receiving great attention in electronics fabrication due to their unique and intriguing properties. The k-layer coverage area (i.e., the area covered by k number of overlapping layers) of the printed flake pattern significantly impacts on the properties of the printed electronics. In this work, we constructed a statistical model to describe the k-layer coverage of randomly distributed two-dimensional materials. A series of results are obtained to provide not only the expectation but also the variance of the coverage area. The boundary effects on the random flakes coverage are also studied. In addition, an approximated statistical testing approach is also developed in this work to detect abnormal coverage patterns. Furthermore, the case studies based on simulated data and real flakes images obtained from the inkjet printing process demonstrate the accuracy and effectiveness of the proposed model and analysis methods.

36 MATERIALS SCIENCE↗
DOE OSTI2012

MOJAVE: MONITORING OF JETS IN ACTIVE GALACTIC NUCLEI WITH VLBA EXPERIMENTS. VIII. FARADAY ROTATION IN PARSEC-SCALE AGN JETS

We report observations of Faraday rotation measures for a sample of 191 extragalactic radio jets observed within the MOJAVE program. Multifrequency Very Long Baseline Array observations were carried out over 12 epochs in 2006 at four frequencies between 8 and 15 GHz. We detect parsec-scale Faraday rotation measures in 149 sources and find the quasars to have larger rotation measures on average than BL Lac objects. The median core rotation measures are significantly higher than in the jet components. This is especially true for quasars where we detect a significant negative correlation between the magnitude of the rotation measure and the de-projected distance from the core. We perform detailed simulations of the observational errors of total intensity, polarization, and Faraday rotation, and concentrate on the errors of transverse Faraday rotation measure gradients in unresolved jets. Our simulations show that the finite image restoring beam size has a significant effect on the observed rotation measure gradients, and spurious gradients can occur due to noise in the data if the jet is less than two beams wide in polarization. We detect significant transverse rotation measure gradients in four sources (0923+392, 1226+023, 2230+114, and 2251+158). In 1226+023 the rotation measure is for the first time seen to change sign from positive to negative over the transverse cuts, which supports the presence of a helical magnetic field in the jet. In this source we also detect variations in the jet rotation measure over a timescale of three months, which are difficult to explain with external Faraday screens and suggest internal Faraday rotation. By comparing fractional polarization changes in jet components between the four frequency bands to depolarization models, we find that an external purely random Faraday screen viewed through only a few lines of sight can explain most of our polarization observations, but in some sources, such as 1226+023 and 2251+158, internal Faraday rotation is needed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Determination of rutile transition metal oxide (110) surface terminations by scanning tunneling microscopy contrast reversal

The surfaces of rutile transition-metal oxides (TMO 2 ) are widely investigated for catalysis, photoelectrochemical solar cells, memristors, and supercapacitors, but their structures have remained controversial. Here we employ density functional theory to predict that a universal behavior of metallic TMO 2 surfaces, i.e., the stoichiometric TMO 2 surfaces, exhibit a contrast reversal in simulated scanning tunneling microscopy (STM) images at different scanning biases. The predictions are verified by experimental STM imaging of RuO 2 (110) surfaces and this feature is shown to enable accurate determinations of the TMO 2 (110) surface structures under various conditions. This research provides different insights into the electronic properties of TMO 2 (110) surfaces and offers an effective method to directly map the surface structure and point defects using bias-dependent STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Orientationally Glassy Crystals of Janus Spheres

Colloidal Janus spheres in water (one hemisphere attractive and the other repulsive) assemble into two-dimensional hexagonal crystals with orientational order controlled by anisotropic interactions. We exploit the decoupled translational and rotational order to quantify the orientational dynamics. Via imaging experiments and Monte Carlo simulations we demonstrate that the correlations in the orientation of individual Janus spheres exhibit glasslike dynamics that can be controlled via the ionic strength. Furthermore, these colloidal building blocks provide a particularly suitable model glass system for elucidating nontrivial dynamics arising from directional interactions, not captured by the consideration of just translational order.

42 ENGINEERING↗
DOE OSTI2018

Static Hopf Solitons and Knotted Emergent Fields in Solid-State Noncentrosymmetric Magnetic Nanostructures

Two-dimensional topological solitons, commonly called Skyrmions, are extensively studied in solid-state magnetic nanostructures and promise many spintronics applications. However, three-dimensional topological solitons dubbed hopfions have not been demonstrated as stable spatially localized structures in solid-state magnetic materials. Here we model the existence of such static solitons with different Hopf index values in noncentrosymmetric solid magnetic nanostructures with a perpendicular interfacial magnetic anisotropy. We show how this surface anisotropy, along with the Dzyaloshinskii-Moriya interactions and the geometry of nanostructures, stabilize hopfions. We show knots in emergent field lines and computer simulate Lorentz transmission electron microscopy images of such solitonic configurations to guide their experimental discovery in magnetic solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗