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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Programmable Chemical Gradient Patterns by Soft Grayscale Lithography

A method for fabricating chemical gradients on planar and nonplanar substrates using grayscale lithography is reported. Compliant grayscale amplitude masks are fabricated using a vacuum-assisted microfluidic filling protocol that employs dilutions of a carbon-black-containing polydimethylsiloxane emulsion (bPDMS) within traditional clear PDMS (cPDMS) to create planar, fully self-supporting mask elements. The mask is then placed over a surface functionalized with a hydrophobic coumarin-based photocleavable monolayer, which exposes a polar group upon irradiation. The mask serves to modulate the intensity of incident UV light, thereby controlling the density of molecules cleaved. The resulting molecular-level grayscale patterns are characterized by condensation microscopy and imaging mode time-of-flight secondary-ion mass spectrometry (ToF-SIMS). Due to the inherent flexibility of this technique, the photofuse as well as the gradient patterns can be designed for a wide range of applications; in this paper two proof-of-concept demonstrations are shown. The first utilizes the ability to control the resulting contact angle of the surface for the fabrication of a passive pressure-sensitive microfluidic gating system. The second is a model surface modification process that utilizes the functional groups deprotected during the photocleavage to pattern the deposition of moieties with complementary chemistry. The spatial layout, resolution, and concentration of these covalently linked molecules follow the gradient pattern created by the grayscale mask during exposure. Furthermore, the programmable chemical gradient fabrication scheme presented in this work allows explicit engineering of both surface properties that dictate nonspecific interactions (surface energy, charge, etc.) and functional chemistry necessary for covalent bonding.

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

Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu 2 ZnGeSe 4 (CZGSe) and the novel Cu 4 ZnGe 2 Se 7

In this work, two quaternary diamond-like semiconductors (DLSs) in the Cu-Zn-Ge-Se system, the known Cu 2 ZnGeSe 4 (also referred to as CZGSe) and the new Cu 4 ZnGe 2 Se 7 , are compared in terms of their crystal structures, electronic structures and physicochemical properties. Both compounds were prepared by high-temperature, solid-state synthesis at 800 degrees C. Single crystal X-ray diffraction was used to determine the structure of Cu 4 ZnGe 2 Se 7 . The structures of both Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 can be considered as derivatives of cubic diamond. Cu 4 ZnGe 2 Se 7 , with a reduced symmetry due to the cation ordering pattern, adopts the Cu 4 NiSi 2 S 7 structure type, with space group C2. The corner-sharing tetrahedra in Cu 4 ZnGe 2 Se 7 are slightly distorted because the charge for some of the S 2 - anions is not compensated by the first-nearest-neighbor cations. Rietveld refinements using synchrotron X-ray powder diffraction data were used to assess the phase purity of the samples and confirm the bulk structural behavior. Diffuse reflectance UV/Vis/NIR spectroscopy shows that Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 have direct optical bandgaps of 1.38 and 0.91 eV, respectively. Electronic structure calculations implementing density functional theory confirm the direct bandgap for Cu 4 ZnGe 2 Se 7 , with a calculated value of 0.62 eV. Both compounds are air stable, thermally stable up to relatively high temperatures, undergo phase transitions and have wide windows of optical clarity. The Kurtz-Perry powder technique was used to determine the second harmonic generation (SHG) responses using a commercial AgGaSe 2 standard. While Cu 4 ZnGe 2 Se 7 displays a weak SHG response, Cu 2 ZnGeSe 4 exhibits a response that is greater than several benchmark materials, with a large SHG coefficient, χ (2) , of 43 ± 6 pm/V at λ = 2900 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2017

(-)ESI/CAD MS n Procedure for Sequencing Lignin Oligomers Based on a Study of Synthetic Model Compounds with β-O-4 and 5-5 Linkages

Here, seven synthesized G-lignin oligomer model compounds (ranging in size from dimers to an octamer) with 5-5 and/or β-O-4 linkages, and three synthesized S-lignin model compounds (a dimer, trimer, and tetramer) with β-O-4 linkages, were evaporated and deprotonated using negative-ion mode ESI in a linear quadrupole ion trap/Fourier transform ion cyclotron resonance mass spectrometer. The collision-activated dissociation (CAD) fragmentation patterns (obtained in MS 2 and MS 3 experiments, respectively) for the negative ions were studied to develop a procedure for sequencing unknown lignin oligomers. On the basis of the observed fragmentation patterns, the measured elemental compositions of the most abundant fragment ions, and quantum chemical calculations, the most important reaction pathways and likely mechanisms were delineated. Many of these reactions occur via charge-remote fragmentation mechanisms. Deprotonated compounds with only β-O-4 linkages, or both 5-5 and β-O-4 linkages, showed major 1,2-eliminations of neutral compounds containing one, two, or three aromatic rings. The most likely mechanisms for these reactions are charge-remote Maccoll and retro-ene eliminations resulting in the cleavage of a β-O-4 linkage. Finally, facile losses of H 2 O and CH 2 O were also observed for all deprotonated model compounds, which involve a previously published charge-driven mechanism. Characteristic “ion groups” and “key ions” were identified that, when combined with their CAD products (MS 3 experiments), can be used to sequence unknown oligomers.

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

Decomposition pathways and mitigation strategies for highly-stable hydroxyphenazine flow battery anolytes

Aqueous organic redox flow batteries are a promising technology for large-scale energy storage. The stability of the redox active organic molecules is increasingly being recognized as one of the major hurdles. Upon extended flow battery cycling, 7,8-dihydroxyphenazine-2 sulfonic acid (DHPS) undergoes desulfonation and reduction of a phenolic C–O bond to yield a mixture of 7/8-hydroxyphenazine-2-sulfonic acid, as well as hydrogenation of the aromatic ring system. Density functional theory (DFT) analysis of the charged DHPS, its ring-hydrogenated products, and variably substituted hydroxy phenazines has led to the development of a series of dihydroxylated phenazine isomers which provide insight into the effects of substitution pattern on solubility and stability. Seven dihydroxyphenazine (DHP) isomers were synthesized and their solubilities, electrochemical properties, flow battery cycling performance, and degradation pathways have been investigated. Based on theoretical and experimental results, hydroxyl substitution at the 1, 4, 6 and 9 positions yields highly stable derivatives, while substitution at the 2, 3, 7, and 8 positions results in unstable derivatives. Flow cells of 1,4- and 1,6-DHPs coupled with ferro/ferricyanide achieved high stabilities, with temporal capacity loss of 0.029 and 0.031% per day, respectively. Decomposition of 1,8- and 2,7-DHPs were found to arise from irreversible hydrogen rearrangement (tautomerization), yielding redox-inactive species. These results provide a detailed understanding of decomposition pathways and mitigation strategies for phenazine-based anolytes, and can provide general design guidelines for the development of stable redox-active organics.

25 ENERGY STORAGE↗
DOE OSTI2020

Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1

The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Doping effects of Cr on the physical properties of BaFe 1.9 - x Ni 0.1 Cr x As 2

We present a systematic study on the heavily Cr doped iron pnictides BaFe1.9_xNi0.1CrxAs2 by using elastic neutron scattering, high-resolution synchrotron x-ray diffraction (XRD), resistivity, and Hall transport measurements. When the Cr concentration increases from x = 0 to 0.8, neutron diffraction experiments suggest that the collinear antiferromagnetism persists in the whole doping range, where the Neel temperature T-n coincides with the tetragonal-to-orthorhombic structural transition temperature T-s, and both of them keeps around 35 K. The magnetic ordered moment, on the other hand, increases within increasing x until x = 0.5, and then decreases with further increasing x. Detailed refinement of the powder XRD patterns reveals that the Cr substitutions actually stretch the FeAs4 tetrahedron along the c axis and lift the arsenic height away from the Fe-Fe plane. Transport results indicate that the charge carriers become more localized upon Cr doping, then changes from electron type to hole type around x = 0.5. Our results suggest that the ordered moment and the ordered temperature of static magnetism in iron pnictides can be decoupled and tuned separately by chemical doping.

Gong, Dongliang↗
DOE OSTI2025

Charge Trap Layer Supercharging for Improved Bit Reliability in 3-D NAND Flash Under Proton Irradiation

Single-event upset (SEU) cross sections are reduced in 176-layer charge trap (CT) 3-D nand devices under proton irradiation when multiple write operations are applied sequentially without the typical erase-before-write. Here, this effect is observed for multiple data patterns and in both single-level cell (SLC) and triple-level cell (TLC) operating modes. SEU cross section calculation methodologies are discussed for highly scaled 3-D devices both with and without the application of rewrites, and potential implications for long-term endurance effects are proposed.

Breeding, Matthew Luel [Sandia National Laboratori↗
NASA NTRS1980

Thundercloud electrification models in atmospheric electricity and meteorology

A survey is presented of presently-available theoretical models. The models are classified into three main groups: (1) convection models, (2) precipitation models, and (3) general models. The strengths and weaknesses of the models, their dimensionalities and degrees of sophistication, the nature of their inputs and outputs, and the various specific charging mechanisms treated by them, are considered. In results obtained to date, the convection models predict no significant electrification enhancement based on conductivity gradients and convection alone, with the assumed air circulation patterns. Results of the precipitation models show that the initial electrification can occur rapidly and stably through noninductive collision mechanisms involving ice, and breakdown-strength electric fields can relatively easily be achieved subsequently through the collisional-inductive mechanism. A critical difficulty of the collision mechanisms is imprecise knowledge of relaxation times versus contact times, which can easily lead to overestimates of electrification. The general model results tend to support those of the precipitation models in emphasizing the high potential effectiveness of the collisional-inductive mechanism.

Parker, L. W.↗
NASA NTRS1942

The Electrical Structure of Thunderstorms

The time histories of thunderstorm charge distribution during three storms occurring during the summer of 1940 in the vicinity of the Albuquerque Airport were investigated by the use of eight synchronized recording electrometers arranged in a particular pattern over a field 1.6 kilometers above sea level.

Workman, E J↗
NASA NTRS2015

Got Graphs? An Assessment of Data Visualization Tools

Graphs are powerful tools for simplifying complex data. They are useful for quickly assessing patterns and relationships among one or more variables from a dataset. As the amount of data increases, it becomes more difficult to visualize potential associations. Lifetime Surveillance of Astronaut Health (LSAH) was charged with assessing its current visualization tools along with others on the market to determine whether new tools would be useful for supporting NASA's occupational surveillance effort. It was concluded by members of LSAH that the current tools hindered their ability to provide quick results to researchers working with the department. Due to the high volume of data requests and the many iterations of visualizations requested by researchers, software with a better ability to replicate graphs and edit quickly could improve LSAH's efficiency and lead to faster research results.

Schaefer, C. M.↗
DOE OSTI2017

Restoration of patterned vision with an engineered photoactivatable G protein-coupled receptor

Retinitis pigmentosa results in blindness due to degeneration of photoreceptors, but spares other retinal cells, leading to the hope that expression of light-activated signaling proteins in the surviving cells could restore vision. We used a retinal G protein-coupled receptor, mGluR2, which we chemically engineered to respond to light. In retinal ganglion cells (RGCs) of blind rd1 mice, photoswitch-charged mGluR2 (“SNAG-mGluR2”) evoked robust OFF responses to light, but not in wild-type retinas, revealing selectivity for RGCs that have lost photoreceptor input. SNAG-mGluR2 enabled animals to discriminate parallel from perpendicular lines and parallel lines at varying spacing. Simultaneous viral delivery of the inhibitory SNAG-mGluR2 and excitatory light-activated ionotropic glutamate receptor LiGluR yielded a distribution of expression ratios, restoration of ON, OFF and ON-OFF light responses and improved visual acuity. Thus, SNAG-mGluR2 restores patterned vision and combinatorial light response diversity provides a new logic for enhanced-acuity retinal prosthetics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Author Correction: Restoration of patterned vision with an engineered photoactivatable G protein-coupled receptor

Retinitis pigmentosa results in blindness due to degeneration of photoreceptors, but spares other retinal cells, leading to the hope that expression of light-activated signaling proteins in the surviving cells could restore vision. We used a retinal G protein-coupled receptor, mGluR2, which we chemically engineered to respond to light. In retinal ganglion cells (RGCs) of blind rd1 mice, photoswitch-charged mGluR2 (“SNAG-mGluR2”) evoked robust OFF responses to light, but not in wild-type retinas, revealing selectivity for RGCs that have lost photoreceptor input. SNAG-mGluR2 enabled animals to discriminate parallel from perpendicular lines and parallel lines at varying spacing. Simultaneous viral delivery of the inhibitory SNAG-mGluR2 and excitatory light-activated ionotropic glutamate receptor LiGluR yielded a distribution of expression ratios, restoration of ON, OFF and ON-OFF light responses and improved visual acuity. Thus, SNAG-mGluR2 restores patterned vision and combinatorial light response diversity provides a new logic for enhanced-acuity retinal prosthetics.

Berry, Michael H.↗
DOE OSTI2015

The chemical composition of ρ puppis and the signs of accretion in the atmospheres of B–F-type stars

We investigated the chemical composition of ρ Pup using high-resolution spectral observations taken from the Very Large Telescope and the IUE archives and also spectra obtained at the 1.8 m telescope of the Bohyunsan observatory in Korea. The abundances of 56 chemical elements and the upper limits of Li and Be abundances were determined. The abundance pattern of ρ Pup was found to be similar to that of Am-type stars. The possibility of the influence of the accretion of interstellar gas and dust on the abundance patterns of B–F-type stars is discussed. The plots of the relative abundances of chemical elements in the atmospheres of ρ Pup and δ Sct versus the second ionization potentials of these elements show the correlations. The discontinuities at 13.6 and 24.6 eV—the ionization potentials of hydrogen and helium, respectively, are also exhibited in these plots. These discontinuities can be explained by interaction of the atoms of interstellar gas, mainly hydrogen and helium atoms, with the atoms of stellar photospheres (so-called charge-exchange reactions). Note that only the jumps near 13.6 and 24.6 eV were pointed out in previous investigations of relative abundances versus the second ionization potentials for Am-type stars. The dependencies of the relative abundances of chemical elements on the second ionization potentials of these elements were investigated using the published abundance patterns of B–F-type stars. The correlations of relative and absolute abundances of chemical elements, second ionization potentials, and projected rotational velocities are clearly detected for stars with effective temperatures between 7,000 and 12,000 K. If the correlation of relative abundances and second ionization potentials can be explained by the accretion of interstellar gas on the stellar surfaces, the investigation of these correlations can provide valuable information on the density and velocities of interstellar gas in different regions of the Galaxy and also on the influence of this phenomenon on stellar evolution. The dependencies of the relative abundances of chemical elements on the condensation temperatures of these elements were also found in the atmospheres of ρ Pup, δ Sct, and other B–F-type stars. Ten possible λ Boo-type stars were detected. The effective temperatures of these objects are between 10,900 and 14,000 K.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Electron density distribution and disordered crystal structure of 15R-SiAlON, SiAl{sub 4}O{sub 2}N{sub 4}

The crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m. The hexagonal unit-cell dimensions (Z=3) are a=0.301332(3) nm, c=4.18616(4) nm and V=0.3291825(5) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of one of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=5.05%, S (=R{sub wp}/R{sub e})=1.21, R{sub p}=3.77%, R{sub B}=1.29% and R{sub F}=1.01%. The disordered crystal structure was successfully described by overlapping three types of domains with ordered atom arrangements. The distribution of atomic positions in one of the three types of domains can be achieved in the space group R3-bar m. The atom arrangements in the other two types of domains are noncentrosymmetrical with the space group R3m. These two structural configurations are related by the pseudo-symmetry inversion. -- Graphical abstract: A bird's eye view of electron densities up to 75.3% (0.133 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of SiAl{sub 4}O{sub 2}N{sub 4}. Highlights: • Crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping three types of domains with ordered atom arrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electron density distribution and disordered crystal structure of 8H-SiAlON, Si{sub 3−x}Al{sub 1+x}O{sub x}N{sub 5−x} (x∼2.2)

The 8H-SiAlON crystal with general formula Si{sub 3−x}Al{sub 1+x}O{sub x}N{sub 5−x} was characterized using laboratory X-ray powder diffraction (CuKα{sub 1}), transmission electron microscopy and energy dispersive X-ray spectroscopy. The [Si: Al] molar ratios were determined to be [0.21(1): 0.79(1)], corresponding to x=2.2(1). The Si{sub 0.8(1)}Al{sub 3.2(1)}O{sub 2.2(1)}N{sub 2.8(1)} compound is hexagonal with space group P6{sub 3}/mmc (Z=2). The unit-cell dimensions are a=0.298877(8) nm, c=2.30872(5) nm and V=0.178602(8) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of two of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=4.74%, S (=R{sub wp}/R{sub e})=1.30, R{sub p}=3.40%, R{sub B}=1.04% and R{sub F}=0.74%. The disordered crystal structure was successfully described by overlapping four types of domains with ordered atom arrangements. The distribution of atomic positions in each of the domains can be achieved in the space group P6{sub 3}mc. Two of the four types of domains are related by a pseudo-symmetry inversion, and the two remaining domains also have each other the inversion pseudo-symmetry. - Graphical abstract: Bird's eye view of electron densities up to 49.3% (0.071 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of Si{sub 0.8}Al{sub 3.2}O{sub 2.2}N{sub 2.8}. - Highlights: • Crystal structure of Si{sub 0.8}Al{sub 3.2}O{sub 2.2}N{sub 2.8} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping four types of domains with ordered atom arrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗