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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Enhanced Room-Temperature Ferromagnetism Observed in SiO{sub 2}-Coated CuO Nanostructures

In this paper, the magnetic properties of pure CuO and SiO{sub 2}-coated CuO nanocrystals were reported. Strongly enhanced room-temperature ferromagnetism was observed in SiO{sub 2}-coated CuO nanocrystals, whose saturation magnetization is two orders of magnitude enhanced compared to that of the uncoated CuO nanocrystals. The mechanism of this enhancement was investigated. It points out the main origin of ferromagnetism in these CuO nanocrystals is the uncompensated surface state, so that the coating of SiO{sub 2} can effectively protect the surface state to improve the ferromagnetism in these CuO nanocrystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Impact of photoexcitation on secondary electron emission: A Monte Carlo study

Understanding the transport of photogenerated charge carriers in semiconductors is crucial for applications in photovoltaics, optoelectronics, and photo-detectors. While recent experimental studies using scanning ultrafast electron microscopy (SUEM) have demonstrated that the local change in the secondary electron emission induced by photoexcitation enables direct visualization of the photocarrier dynamics in space and time, the origin of the corresponding image contrast still remains unclear. Here, we investigate the impact of photoexcitation on secondary electron emissions from semiconductors using a Monte Carlo simulation aided by time-dependent density functional theory. Particularly, we examine two photoinduced effects: the generation of photocarriers in the sample bulk and the surface photovoltage (SPV) effect. Using doped silicon as a model system and focusing on primary electron energies below 1 keV, we found that both the hot photocarrier effect immediately after photoexcitation and the SPV effect play dominant roles in changing the secondary electron yield (SEY), while the distribution of photocarriers in the bulk leads to a negligible change in SEY. Our work provides insights into electron–matter interaction under photo-illumination and paves the way toward a quantitative interpretation of the SUEM contrasts.

Physics↗
DOE OSTI2023

Engineered molecular sensors for quantifying cell surface crowding

Cells mediate interactions with the extracellular environment through a crowded assembly of transmembrane proteins, glycoproteins and glycolipids on their plasma membrane. The extent to which surface crowding modulates the biophysical interactions of ligands, receptors, and other macromolecules is poorly understood due to the lack of methods to quantify surface crowding on native cell membranes. In this work, we demonstrate that physical crowding on reconstituted membranes and live cell surfaces attenuates the effective binding affinity of macromolecules such as IgG antibodies in a surface crowding-dependent manner. We combine experiment and simulation to design a crowding sensor based on this principle that provides a quantitative readout of cell surface crowding. Our measurements reveal that surface crowding decreases IgG antibody binding by 2 to 20 fold in live cells compared to a bare membrane surface. Our sensors show that sialic acid, a negatively charged monosaccharide, contributes disproportionately to red blood cell surface crowding via electrostatic repulsion, despite occupying only ~1% of the total cell membrane by mass. We also observe significant differences in surface crowding for different cell types and find that expression of single oncogenes can both increase and decrease crowding, suggesting that surface crowding may be an indicator of both cell type and state. Our high-throughput, single-cell measurement of cell surface crowding may be combined with functional assays to enable further biophysical dissection of the cell surfaceome.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-352: Effects of Skull Attenuation and Missing Backscatter On Brain Dose in HDR Treatment of the Head with Surface Applicators

Purpose: To calculate the effect of lack of backscatter from air and attenuation of bone on dose distributions in brachytherapy surface treatment of head. Existing treatment planning systems based on TG43 do not account for heterogeneities, and thus may overestimate the dose to the brain. While brachytherapy generally has rapid dose falloff, the dose to the deeper tissues (in this case, the brain) can become significant when treating large curved surfaces. Methods: Applicator geometries representing a range of clinical cases were simulated in MCNP5. An Ir-192 source was modeled using the energy spectrum presented by TG-43. The head phantom was modeled as a 7.5-cm radius water sphere, with a 7 -mm thick skull embedded 5-mm beneath the surface. Dose values were calculated at 20 points inside the head, in which 10 of them were on the central axis and the other 10 on the axis connecting the central of the phantom with the second to last source from the applicator edge. Results: Central and peripheral dose distributions for a range of applicator and head sizes are presented. The distance along the central axis at which the dose falls to 80% of the prescribed dose (D80) was 7 mm for a representative small applicator and 9 mm for a large applicator. Corresponding D50 and D30 for the same small applicator were 17 mm and 32 mm respectively. D50 and D30 for the larger applicator were 32 mm and 60 mm respectively. These results reflect the slower falloff expected for larger applicators on a curved surface. Conclusion: Our results can provide guidance for clinicians to calculate the dose reduction effect due to bone attenuation and the lack of backscatter from air to estimate the brain dose for the HDR treatments of surface lesions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Challenges in Coupling Acidity and Salinity Transport in Porous Media

Salinity is an increasingly prescient issue in reactive transport, from low salinity water flooding to fracking brine leakage. Of primary concern is the effect of salinity on surface chemistry. Transport and batch experiments show a strong coupling of salinity and acidity through chemical interactions at the mineral–liquid interface. This coupling is ascribed to the combined effects of ionic strength on electrostatic behavior of the interface and competitive sorption between protons and other cations for binding sites on the surface. The effect of these mechanisms is well studied in batch settings and readily describes observed behavior. In contrast, the transport literature is sparse, primarily applied to synthetic materials, and offers only qualitative agreement with observations. To address, this gap in knowledge, we conduct a suite of column flood experiments through silica sand, systematically varying salinity and acidity conditions. Experiments are compared to a reactive transport model incorporating the proposed coupling mechanisms. The results highlight the difficulty in applying such models to realistic media under both basic and acidic conditions with a single set of parameters. The analysis and experimental results show the observed error is the result of electrostatic assumptions within the surface chemistry model and provide a strong constraint on further model development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Voltage-controlled magnetic anisotropy in Fe|MgO tunnel junctions studied by x-ray absorption spectroscopy

In this study, voltage-controlled magnetic anisotropy (VCMA) in Fe|MgO tunnel junctions was investigated via the magneto-optical Kerr effect, soft x-ray absorption spectroscopy, and magnetic circular dichroism spectroscopy. The Fe|MgO tunnel junctions showed enhanced perpendicular magnetic anisotropy under external negative voltage, which induced charge depletion at the Fe|MgO interface. Despite the application of voltages of opposite polarity, no trace of chemical reaction such as a redox reaction attributed to O{sup 2−} migration was detected in the x-ray absorption spectra of the Fe. The VCMA reported in the Fe|MgO-based magnetic tunnel junctions must therefore originate from phenomena associated with the purely electric effect, that is, surface electron doping and/or redistribution induced by an external electric field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A combined numerical and experimental study to elucidate primary breakup dynamics in liquid metal droplet-on-demand printing

Droplet-on-demand liquid metal jetting is emerging as a powerful technology for the additive manufacturing of metallic parts. The success of this method hinges on overcoming several technological challenges. Additionally, the principal one among these challenges is the controlled repeatable ejection of single uniform droplets. Due to the high density and surface tension of liquid metals, the droplet ejection process occurs near the minimal extremes of the printability phase diagram, defined by acceptable ranges for the Weber (We) and Ohnesorge (Oh) numbers. In this work, we experimentally demonstrate the satellite-free ejection of pneumatically actuated molten tin droplets in this extreme corner of printability and use a combination of high-speed video analysis and volume-of-fluid modeling to elucidate the droplet dynamics. While the simulations at low Oh and We can correctly describe several aspects of the breakup process, such as an increasing tail and pinch-point near the nozzle, no single parameter set can completely capture the droplet shape at breakup. Instead, the experimental droplet dynamics appear to include features from both high and low Oh breakup. This disagreement is ascribed to the incomplete description of the droplet ejection process including wetting and exit effects near the nozzle opening and surface effects such as transient cooling and oxide formation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

One pot synthesis of nanosized anion doped TiO{sub 2}: Effect of irradiation of sound waves on surface morphology and optical properties

Commercialization of AOP’s for remediation of pollutants from environmental matrix required the process to be operated by solar light. Semiconductor TiO{sub 2} has emerged as an effective and preferred photocatalyst in the field of environmental photocatalysis due to its; (i) biological and chemical inertness (ii) resistance to chemical and photo corrosion, (iii) can absorb natural UV light due to appropriate energetic separation between its valence and conduction band. However, unfortunately the optical band gap of TiO{sub 2} (3.0-3.23 eV) with absorption cut off ∼ 380 nm, enables it to harness only a small fraction (∼ 5%) of the entire solar spectrum. One of the current areas of research is modification of TiO{sub 2} photocatalyst. In present paper one pot greener synthesis from titanium isopropoxide and hydroxylamine hydrochloride has been used as titanium and nitrogen precursor under ultrasonic waves. The as synthesized TiO{sub 2} nanomaterials were dried at 100°C and further calcinated at different temperatures. The effect of reaction parameters such as ultrasonication time on the yield, surface morphology, spectroscopic data and optical properties was also investigated. The results confirm that the anatase phase is a main phase with a crystallite size of 35-77 nm and the calculated band gap of nanomaterials varies from 2.10-3.1 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Communication: Salt-induced water orientation at a surface of non-ionic surfactant in relation to a mechanism of Hofmeister effect

The behavior of water molecules at the surface of nonionic surfactant (monomyristolein) and effects of monovalent ions on the behavior are investigated using the heterodyne-detected vibrational sum frequency generation spectroscopy. It is found that water molecules at the surface are oriented with their hydrogen atoms pointing to the bulk, and that the degree of orientation depends on the anion strongly but weakly on the cation. With measured surface potentials in those saline solutions, it is concluded that the heterogeneous distribution of anions and cations in combination with the nonionic surfactant causes the water orientation. This heterogeneous distribution well explains the contrasting order of anions and cations with respect to the ion size in the Hofmeister series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The effects of well damage and completion designs on geoelectrical responses in mature wellbore environments

Well integrity is one of the major concerns in long-term geologic storage sites due to the potential risk of well leakage and groundwater contamination. Evaluating changes in electrical responses due to energized steel-cased wells has the potential to quantify and predict possible wellbore failures because any kind of breakage or corrosion along highly conductive well casings will have an impact on the distribution of the subsurface electrical potential. However, realistic wellbore-geoelectrical models that can fully capture fine-scale details of well completion design and the state of well damage at the field scale require extensive computational effort, or they can even be intractable to simulate. To overcome this computational burden while still keeping the model realistic, we have used the hierarchical finite-element method that represents electrical conductivity at each dimensional component (1D edges, 2D planes, and 3D cells) of a tetrahedral mesh. This allows well completion designs with real-life geometric scales and well systems with realistic, detailed, progressive corrosion and damage in our models. We have developed a comparison of possible discretization approaches of a multicasing completion design in the finite-element model. The effects of the surface casing and the coupling between concentric well casings as well as the effects of the degree and the location of well damage on the electrical responses are also examined. As a result, we analyze real surface electric field data to detect wellbore integrity failure associated with damage.

58 GEOSCIENCES↗
DOE OSTI2016

Polarity control at interfaces: Quantifying pseudo-solvent effects in nano-confined systems

Surface functionalization controls local environments and induces solvent-like effects at liquid–solid interfaces. We explored structure–property relationships between organic groups bound to pore surfaces of mesoporous silica nanoparticles and Stokes shifts of the adsorbed solvatochromic dye Prodan. Correlating shifts of the dye on the surfaces with its shifts in solvents resulted in a local polarity scale for functionalized pores. The scale was validated by studying the effects of pore polarity on quenching of Nile Red fluorescence and on the vibronic band structure of pyrene. Measurements were done in aqueous suspensions of porous particles, proving that the dielectric properties in the pores are different from the bulk solvent. The precise control of pore polarity was used to enhance the catalytic activity of TEMPO in the aerobic oxidation of furfuryl alcohol in water. Furthermore, an inverse relationship was found between pore polarity and activity of TEMPO in the pores, demonstrating that controlling the local polarity around an active site allows modulating the activity of nanoconfined catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti 2 C and Mo 2 C MXenes

Here, two-dimensional transition metal carbides and nitrides, also known as MXenes, represent an attractive class of materials for a multitude of electrochemical and other applications. While single sheets of MXenes have been widely studied theoretically, there have been much fewer studies on layered bulk MXenes, which are more representative of multi- or few-layer MXenes used in actual applications. Herein, we investigate the structural and electronic effects of water intercalation, multiple functional groups and applied potential on layered bulk Ti 2 C and Mo 2 C MXenes using density functional theory. The out-of plane lattice parameter, c, was found to vary significantly with the functional group, and is greatly increased upon intercalation of water. Experimental results confirm the change in lattice constant due to addition or removal of intercalated water. Under zero applied potential, both Ti 2 C and Mo 2 C were found to be functionalized by one monolayer of O; bare MXenes were never found to be stable, regardless of the applied potential. Applying a potential changed the adsorbate coverage, changing the systems from O covered to H covered at negative potentials and, in some cases, giving rise to a metal–insulator transition. Understanding of the effects of surface functionalization and water intercalation of MXenes provides a better insight of their use for catalytic and electronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Simultaneous Detection of Water, Methane, and Carbon Monoxide in the Atmosphere of Exoplanet HR 8799 b

Here, absorption lines from water, methane, and carbon monoxide are detected in the atmosphere of exoplanet HR 8799 b. A medium-resolution spectrum presented here shows well-resolved and easily identified spectral features from all three molecules across the K band. The majority of the lines are produced by CO and H 2 O, but several lines clearly belong to CH 4 . Comparisons between these data and atmosphere models covering a range of temperatures and gravities yield log mole fractions of H 2 O between –3.09 and –3.91, CO between –3.30 and –3.72, and CH 4 between –5.06 and –5.85. More precise mole fractions are obtained for each temperature and gravity studied. A reanalysis of H-band data, previously obtained at a similar spectral resolution, results in a nearly identical water abundance as determined from the K-band spectrum. The methane abundance is shown to be sensitive to vertical mixing and indicates an eddy diffusion coefficient in the range of 10 6 –10 8 cm 2 s –1 , comparable to mixing in the deep troposphere of Jupiter. The model comparisons also indicate a carbon-to-oxygen ratio (C/O) between ~0.58 and 0.7, encompassing previous estimates for a second planet in the same system, HR 8799 c. Super-stellar C/O could indicate planet formation by core-accretion; however, the range of possible C/O for these planets (and the star) is currently too large to comment strongly on planet formation. More precise values of the bulk properties (e.g., effective temperature and surface gravity) are needed for improved abundance estimates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Effect of resonant magnetic perturbations on microturbulence in DIII-D pedestal

Vacuum resonant magnetic perturbations (RMP) applied to otherwise axisymmetric tokamak plasmas produce in general a combination of non-resonant effects that preserve closed flux surfaces (kink response) and resonant effects that introduce magnetic islands and/or stochasticity (tearing response). The effect of the plasma kink response on the linear stability and nonlinear transport of edge turbulence is studied using the gyrokinetic toroidal code GTC for a DIII-D plasma with applied n = 2 vacuum RMP. GTC simulations use the 3D equilibrium of DIII-D discharge 158103 (Nazikian et al 2015 Phys. Rev. Lett. 114 105002), which is provided by nonlinear ideal MHD VMEC equilibrium solver in order to include the effect of the plasma kink response to the external field but to exclude island formation at rational surfaces. Analysis using the GTC simulation results reveal no increase of growth rates for the electrostatic drift wave instability and for the electromagnetic kinetic-ballooning mode in the presence of the plasma kink response to the RMP. Moreover, nonlinear electrostatic simulations show that the effect of the 3D equilibrium on zonal flow damping is very weak and found to be insufficient to modify turbulent transport in the electrostatic turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Untangling the contributions of image charge and laser profile for optimal photoemission of high-brightness electron beams

Using our model for the simulation of photoemission of high brightness electron beams, we investigate the virtual cathode physics and the limits to spatio-temporal and spectroscopic resolution originating from the image charge on the surface and from the profile of the exciting laser pulse. By contrasting the effect of varying surface properties (leading to expanding or pinned image charge), laser profiles (Gaussian, uniform, and elliptical), and aspect ratios (pancake- and cigar-like) under different extraction field strengths and numbers of generated electrons, we quantify the effect of these experimental parameters on macroscopic pulse properties such as emittance, brightness (4D and 6D), coherence length, and energy spread. Based on our results, we outline optimal conditions of pulse generation for ultrafast electron microscope systems that take into account constraints on the number of generated electrons and on the required time resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effects of magnetic drift tangential to magnetic surfaces on neoclassical transport in non-axisymmetric plasmas

In evaluating neoclassical transport by radially local simulations, the magnetic drift tangential to a flux surface is usually ignored in order to keep the phase-space volume conservation. In this paper, effect of the tangential magnetic drift on the local neoclassical transport is investigated. To retain the effect of the tangential magnetic drift in the local treatment of neoclassical transport, a new local formulation for the drift kinetic simulation is developed. The compressibility of the phase-space volume caused by the tangential magnetic drift is regarded as a source term for the drift kinetic equation, which is solved by using a two-weight δf Monte Carlo method for non-Hamiltonian system [G. Hu and J. A. Krommes, Phys. Plasmas 1, 863 (1994)]. It is demonstrated that the effect of the drift is negligible for the neoclassical transport in tokamaks. In non-axisymmetric systems, however, the tangential magnetic drift substantially changes the dependence of the neoclassical transport on the radial electric field E{sub r}. The peaked behavior of the neoclassical radial fluxes around E{sub r }={sub }0 observed in conventional local neoclassical transport simulations is removed by taking the tangential magnetic drift into account.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Influence of optical losses on the dynamic characteristics of linear arrays of near-infrared vertical-cavity surface-emitting lasers

The effect of the level of internal and external optical losses on the dynamic characteristics of vertical-cavity surface-emitting lasers (VCSELs) in the spectral region of 850 nm is studied. It is shown that an increase in optical losses leads to a decrease in the speed of laser response and to the predominance of thermal effects, while a decrease in losses for the output of radiation brings about an increase in the response speed of the laser and the dominance of damping of the effective modulation frequency. Linear matrix emitters with the 1 Multiplication-Sign 4 format based on fast-response VCSEL with individual element addressing are produced and studied. Individual laser emitters with a current-aperture diameter of 5-7 {mu}m provide lasing in the continuous-wave mode at room temperature in the region of 850 nm with threshold currents no higher than 0.5 mA, a differential efficiency no lower than 0.6 W/A, a modulation frequency as high as 20 GHz, and a MCEF factor of {approx}10 GHz/mA{sup 1/2}.

36 MATERIALS SCIENCE↗