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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electrochemical properties of the interaction between cytochrome c and a hematite nanowire array electrode

We investigate the interaction of horse heart cytochrome c (cyt c ) with hematite nanowire array electrodes by cyclic voltammetry to study the electron transfer between redox active proteins and mineral surfaces. Using this model system, we quantify electron transfer rates between cyt c and hematite under varying electric potential and pH conditions. The results are consistent with two cyt c conformations adsorbed at the hematite surface: the native and a partially unfolded form. The partially unfolded protein maintained redox activity, but at a lower redox potential than the native protein. Adsorption of cyt c allowed direct electron transfer between cyt c and hematite, with an interfacial electron transfer rate, k ° ET , of 0.4 s -1 for the native form and 0.55 s -1 for the partially unfolded protein at pH 7.07. At pH 4.66, protein adsorption decreased compared to neutral pH and the fraction of partially unfolded protein increased. Additionally, the diffusion controlled electron transfer rate between hematite and the electron shuttling compound anthraquinone-2,6-disulfonate (AQDS) was determined to be k ° ET = 8.0·10 -3 cm·s -1 at pH 7.07. In conclusion, modulation of electron transfer rates as a result of conformational changes by redox active proteins has broad implications for describing chemical transformations at biological-mineral interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Array-based, parallel hierarchical mesh refinement algorithms for unstructured meshes

In this paper, we describe an array-based hierarchical mesh refinement capability through uniform refinement of unstructured meshes for efficient solution of PDE's using finite element methods and multigrid solvers. A multi-degree, multi-dimensional and multi-level framework is designed to generate the nested hierarchies from an initial coarse mesh that can be used for a variety of purposes such as in multigrid solvers/preconditioners, to do solution convergence and verification studies and to improve overall parallel efficiency by decreasing I/O bandwidth requirements (by loading smaller meshes and in memory refinement). We also describe a high-order boundary reconstruction capability that can be used to project the new points after refinement using high-order approximations instead of linear projection in order to minimize and provide more control on geometrical errors introduced by curved boundaries.The capability is developed under the parallel unstructured mesh framework "Mesh Oriented dAtaBase" (MOAB Tautges et al. (2004)). We describe the underlying data structures and algorithms to generate such hierarchies in parallel and present numerical results for computational efficiency and effect on mesh quality. Furthermore, we also present results to demonstrate the applicability of the developed capability to study convergence properties of different point projection schemes for various mesh hierarchies and to a multigrid finite-element solver for elliptic problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Solvent effects on the heterogeneous growth of TiO 2 nanostructure arrays by solvothermal synthesis

One-dimensional titanium dioxide (TiO 2 ) nanostructure arrays (nanoarrays) are important metal oxide nanomaterials that can be synthesized via facile solvothermal methods. The properties of the organic solvents can impose significant effects on the microstructures and properties of the final products. However, the discussions were limited to the homogeneously nucleated TiO 2 nanomaterials in free-standing powder form, while the solvent effects are less understood during the heterogeneous growth of TiO 2 nanoarrays on a substrate surface. In this work, six organic compounds, namely 2-butanone, n-decane, n-hexane, toluene, ethylene glycol and ethanol, were selected as the solvents for the solvothermal synthesis of TiO 2 nanoarrays on the cordierite monolithic substrates. Special attentions are paid to the morphology, crystallinity, specific surface area, and porosity of the samples. The heterogeneous growth of TiO 2 nanoarrays on substrate surfaces is found to favor the solvents with moderate dielectric constants, which can be partially dissolved in the aqueous solution and modulate the reaction rate during the solvothermal synthesis. Organic solvents with low dielectric constants may result in a complete separation between the precursors and aqueous solution, and therefore slow down the overall reaction, causing the insufficient growth of the nanoarrays. The TiO 2 nanoarrays are obtained with optimum morphology from the combination of 2-butanone and titanium (IV) butoxide as solvent and precusor, respectively, with a high specific surface area up to 56 m 2 /g including cordierite substrate given a micron thickness. When loaded with Pt catalyst, the TiO 2 nanoarray-based monolithic catalysts show excellent low-temperature catalytic activity and hydrothermal stability for the CO and hydrocarbon oxidation under the simulated exhausted conditions. This article shall shed light on a better understanding of the growth mechanism and rational design of TiO 2 nanoarrays for high-performance catalytic converters.

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

Phase-field modeling of the interactions between an edge dislocation and an array of obstacles

Obstacles, such as voids and precipitates, are prevalent in crystalline materials. They strengthen crystals by serving as barriers to dislocation glide. Here in this work, we develop a phase-field dislocation dynamics (PFDD) technique for investigating the interactions between dislocations and second-phase obstacles, which can be either voids or precipitates. The PFDD technique is constructed to account for elastic heterogeneity, elastic anisotropy, dissociation of the dislocation, and dislocation transmission across bicrystalline interfaces. Within the framework, we present a model for “pseudo-voids”, which are voids shearable by dislocations, in contrast to unphysical, unshearable voids in conventional phase-field dislocation formulations. We employ the PFDD technique to investigate the in-plane interactions between an edge dislocation and an array of nano-scale obstacles with different spacings. In this application, the interactions take place in glide planes of either a face-centered cubic (FCC) Cu or a body-centered cubic (BCC) Nb matrix, while the precipitates have a Cu 1-x Nb x composition, with x varying from 0.1 to 0.9. Our atomistic simulations find that the alloy precipitates can have an FCC, an amorphous, or a BCC phase, depending on the compositional ratio between Cu and Nb, i.e., value of x. Among all types of obstacles, the critical stresses for dislocation bypass are the highest for unshearable amorphous precipitates, followed by shearable crystalline precipitates, and then the pseudo-voids.

42 ENGINEERING↗
DOE OSTI2019

Optimal design of 3D borehole seismic arrays for microearthquake monitoring in anisotropic media during stimulations in the EGS collab project

Multiple U.S. national laboratories, universities and industrial collaborators are conducting collaborative research under the EGS Collab project supported by the U.S. Department of Energy, to understand the fracture creation and imaging during fracturing in enhanced geothermal systems. Microearthquake hypocenter locations and focal mechanisms are used to monitor hydraulic fracturing growth and characterization at the EGS Collab experimental site at the Sanford Underground Research Facility using seismic receivers in multiple monitoring wells. In this study, we develop a methodology for optimal design a 3D borehole seismic array for cost-effective seismic monitoring in anisotropic media using not only the relationship between receiver distributions and standard deviation errors of microearthquake hypocenter locations, but also that between receiver distributions and focal-mechanism inversion errors. Our results indicate that microearthquake hypocenter locations and focal mechanisms can be reasonably well reconstructed for the EGS Collab Experiment I using six monitoring wells, including four fracture-parallel monitoring wells and two orthogonal wells. Lastly, eight seismic receivers evenly distributed in four parallel monitoring wells or twelve receivers in all six monitoring wells are required for hypocenter location, and twelve receivers evenly distributed in six wells or sixteen receivers in four wells are needed for focal-mechanism inversion.

58 GEOSCIENCES↗
DOE OSTI2024

The STAG code: A fully relativistic super transition array calculation using Green’s functions

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic effects are important in both the electronic structure and the details of opacity spectra. We extend our previously described superconfiguration and super transition array capabilities (Gill et al., 2023) to include a fully relativistic formalism. Further, the use of hybrid bound-continuum supershells in our superconfigurations demonstrates the importance of a consistent treatment of bound and continuum electrons in dense plasma opacities, and we expand the discussion of these consequences to include issues associated with equation of state and electron correlations between bound and continuum electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

A new approach to include electron interaction effects in super transition array opacity theory

A method is presented for the improved calculation of super-shell partition functions which include the repulsive electron–electron interaction energy terms in the Boltzmann factor. Heretofore these interaction terms were approximately treated via the use of Feynman–Jensen inequalities. Further, such investigations are of particular interest for the super-transition-array approach of hot-plasma radiative opacity.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Facile synthesis of Co(OH)2 nanoneedle arrays grown on stainless steel for industrial electrochemical oxygen evolution reaction

The electrochemical oxygen evolution reaction (OER) is a critical half-reaction in a variety of energy conversion and storage applications, however, OER suffers from sluggish kinetics due to the four proton-electron transfer processes. To remedy this, interfacial engineering proves an effective strategy to design high active OER catalysts. Herein, we report a facile synthesis of Co(OH)2 nanoneedle (Co-NN) arrays grown on stainless steel (SS) via a one-step hydrothermal reaction, and the resultant impressive OER performance. Particularly, the Co-NN/SS needs 267, 307, and 576 mV overpotentials to reach 10, 100, and 1000 mA cm−2 in 1 M KOH & room temperature, and the overpotentials drop to 199, 257, and 283 mV to achieve the same current densities in 30 wt% KOH & 80 °C. Additionally, an alkaline water electrolysis (AWE) cell coupled with Co-NN/SS anode and PtRu/NiMo cathode only requires 1.65 and 1.73 V iR-free cell voltage to reach 1.0 and 2.0 A cm−2, respectively. The sterling OER performance could be attributed to four possible reasons, the Fe in SS surface tailoring the electronic properties of Co(OH)2, the mixed metal oxides on SS surface accelerating surface reconstruction of Co(OH)2 nanoneedles into CoOOH active species, a Ni-rich surface layer formation cooperatively boosting the OER activity, and a local electric field effect concentrating reactants on the tip surface and accelerating the mass transfer. This work provides a facile approach for synthesizing highly efficient OER catalysts for industrial applications by interfacial engineering.

Lyu, Xiang [ORNL] (ORCID:0000000208673248)↗
DOE OSTI2024

Gap junctions fine-tune ganglion cell signals to equalize response kinetics within a given electrically coupled array

Retinal ganglion cells (RGCs) summate inputs and forward a spike train code to the brain in the form of either maintained spiking (sustained) or a quickly decaying brief spike burst (transient). We report diverse response transience values across the RGC population and, contrary to the conventional transient/sustained scheme, responses with intermediary characteristics are the most abundant. Pharmacological tests showed that besides GABAergic inhibition, gap junction (GJ)–mediated excitation also plays a pivotal role in shaping response transience and thus visual coding. More precisely GJs connecting RGCs to nearby amacrine and RGCs play a defining role in the process. These GJs equalize kinetic features, including the response transience of transient OFF alpha (tOFFα) RGCs across a coupled array. We propose that GJs in other coupled neuron ensembles in the brain are also critical in the harmonization of response kinetics to enhance the population code and suit a corresponding task.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A microreactor array for spatially resolved measurement of catalytic activity for high-throughput catalysis science

We describe a 100 channel microreactor array capable of spatially resolved measurement of catalytic activity across the surface of a flat substrate. When used in conjunction with a composition spread alloy film (CSAF, e.g. Pd{sub x}Cu{sub y}Au{sub 1-x-y}) across which component concentrations vary smoothly, such measurements permit high-throughput analysis of catalytic activity and selectivity as a function of catalyst composition. In the reported implementation, the system achieves spatial resolution of 1 mm{sup 2} over a 10×10 mm{sup 2} area. During operation, the reactant gases are delivered at constant flow rate to 100 points of differing composition on the CSAF surface by means of a 100-channel microfluidic device. After coming into contact with the CSAF catalyst surface, the product gas mixture from each of the 100 points is withdrawn separately through a set of 100 isolated channels for analysis using a mass spectrometer. We demonstrate the operation of the device on a Pd{sub x}Cu{sub y}Au{sub 1-x-y} CSAF catalyzing the H{sub 2}-D{sub 2} exchange reaction at 333 K. In essentially a single experiment, we measured the catalytic activity over a broad swathe of concentrations from the ternary composition space of the Pd{sub x}Cu{sub y}Au{sub 1-x-y} alloy.

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

Certified dual-corrected radiation patterns of phased antenna arrays by offline–online order reduction of finite-element models

This paper presents a fast numerical method for computing certified far-field patterns of phased antenna arrays over broad frequency bands as well as wide ranges of steering and look angles. The proposed scheme combines finite-element analysis, dual-corrected model-order reduction, and empirical interpolation. To assure the reliability of the results, improved a posteriori error bounds for the radiated power and directive gain are derived. Both the reduced-order model and the error-bounds algorithm feature offline–online decomposition. A real-world example is provided to demonstrate the efficiency and accuracy of the suggested approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Uniformly dispersed CdS nanoparticles sensitized TiO{sub 2} nanotube arrays with enhanced visible-light photocatalytic activity and stability

In this study, TiO{sub 2} nanotube arrays (TiO{sub 2}-NTs) with various intertube spaces were fabricated in the electrolyte with different water contents and the CdS nanoparticles (CdS NPs) were further deposited onto the TiO{sub 2}-NTs as a sensitizer via a sequential chemical bath deposition (S-CBD) method. The FE-SEM, TEM, XRD and XPS results demonstrated that the CdS NPs were uniformly deposited onto the surface of TiO{sub 2}-NTs. It was found that higher water content in electrolyte was in favor of large intertube space and pore size and the uniform deposition of CdS NPs. The photocatalytic degradation of methyl orange was tested with the as-prepared CdS/TiO{sub 2}-NTs under visible light (λ>400 nm). It was found that the photodegradation rate reached as high as 96.7% under visible irradiation for 180 min. In addition, a reasonable degradation rate of 75.8% was achieved even after 5 cycles, suggesting a good photocatalytic stability of the as-prepared CdS/TiO{sub 2}-NTs. - Graphical abstract: The whole sheet of CdS NPs sensitized TiO{sub 2}-NTs with the Ti subtract was used for degradation of methyl orange under visible light (λ>400 nm) on a XPA-7 photochemical reactor. - Highlights: • Intertube space, pore size were controlled by changing water content in electrolyte. • CdS nanoparticles were uniformly deposited onto the surface of TiO{sub 2} nanotubes. • The catalyst with Ti substrate used as a whole was very convenient for recycling. • Visible-light photocatalytic activity and stability were highly enhanced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Room temperature oxidative intercalation with chalcogen hydrides: Two-step method for the formation of alkali-metal chalcogenide arrays within layered perovskites

Highlights: ► Topochemical reactions involving intercalation allow construction of metal chalcogenide arrays within perovskite hosts. ► Gaseous chalcogen hydrides serve as effect reactants for intercalation of sulfur and selenium. ► New compounds prepared by a two-step intercalation strategy are presented. -- Abstract: A two-step topochemical reaction strategy utilizing oxidative intercalation with gaseous chalcogen hydrides is presented. Initially, the Dion-Jacobson-type layered perovskite, RbLaNb{sub 2}O{sub 7}, is intercalated reductively with rubidium metal to make the Ruddlesden-Popper-type layered perovskite, Rb{sub 2}LaNb{sub 2}O{sub 7}. This compound is then reacted at room-temperature with in situ generated H{sub 2}S gas to create Rb-S layers within the perovskite host. Rietveld refinement of X-ray powder diffraction data (tetragonal, a = 3.8998(2) Å, c = 15.256(1) Å; space group P4/mmm) shows the compound to be isostructural with (Rb{sub 2}Cl)LaNb{sub 2}O{sub 7} where the sulfide resides on a cubic interlayer site surrounded by rubidium ions. The mass increase seen on sulfur intercalation and the refined S site occupation factor (∼0.8) of the product indicate a higher sulfur content than expected for S{sup 2−} alone. This combined with the Raman studies, which show evidence for an H-S stretch, indicate that a significant fraction of the intercalated sulfide exists as hydrogen sulfide ion. Intercalation reactions with H{sub 2}Se{sub (g)} were also carried out and appear to produce an isostructural selenide compound. The utilization of such gaseous hydride reagents could significantly expand multistep topochemistry to a larger number of intercalants.

36 MATERIALS SCIENCE↗
DOE OSTI2015

UV light-assisted fabrication of Cu{sub 0.91}In{sub 0.09}S microspheres sensitized TiO{sub 2} nanotube arrays and their photoelectrochemical properties

Highlights: • Cu{sub 0.91}In{sub 0.09}S microspheres were deposited on TiO{sub 2} NTs by a photodeposition method. • The average diameter of Cu{sub 0.91}In{sub 0.09}S microspheres is 600 nm. • The TiO{sub 2} NTs/CIS shows high photocurrents and visible photocatalytic activity. - Abstract: TiO{sub 2} nanotube arrays sensitized with Cu{sub 0.91}In{sub 0.09}S microspheres (TiO{sub 2} NTs/CIS) were successfully fabricated by a two-step process of anodization and followed by an in situ photodeposition method. The structural investigation by scanning electron microscopy and transmission electron microscopy indicated that the Cu{sub 0.91}In{sub 0.09}S microspheres with average diameter of 600 nm grew on the surface of the TiO{sub 2} nanotubes. The TiO{sub 2} NTs/CIS exhibited more excellent photoelectrochemical properties and photocatalytic activities than those of TiO{sub 2} NTs under visible light irradiation, and the corresponding electron transformation was proposed in detail.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Remarkably improved field emission of TiO{sub 2} nanotube arrays by annealing atmosphere engineering

Highlights: • TNAs were prepared by anodization and annealed in different atmospheres. • The crystal structure and electronic properties of the prepared TNAs were investigated. • The field emission of TNAs was highly dependent on annealing atmosphere. • A low turn-on of 2.44 V/μm was obtained for TNAs annealed in H{sub 2} atmosphere. - Abstract: Highly ordered TiO{sub 2} nanotube arrays (TNAs) were prepared by anodization, and followed by annealing in the atmospheres of Air, Vacuum, Ar, and H{sub 2}. The effect of annealing atmosphere on the crystal structure, composition, and electronic properties of TNAs were systematically investigated. Raman and EDS results indicated that the TNAs annealed in anaerobic atmospheres contained more oxygen vacancies, which result in the substantially improved electron transport properties and reduced work function. Moreover, it was found that the FE properties of TNAs were highly dependent on the annealing atmosphere. By engineering the annealing atmosphere, the turn-on field as low as 2.44 V/μm can be obtained from TNAs annealed in H{sub 2}, which was much lower than the value of 18.23 V/μm from the TNAs annealed in the commonly used atmosphere of Air. Our work suggests an instructive and attractive way to fabricate high performance TNAs field emitters.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Titania nanotube arrays surface-modified with ZnO for enhanced photocatalytic applications

Highlights: • Heterostructures of TNA/ZnO synthesised through potentiostatic anodisation followed by hydrothermal method. • Evaluation of morphological features of the heterostructure with hydrothermal processing time. • Correlation of photocatalytic activity of the hetrostructure with its morphology and surface texture. - Abstract: Well ordered titanium dioxide nanotube arrays (TNA) of average diameter 129 nm and wall thickness of 25 nm were fabricated through potentiostatic anodisation of titanium (Ti) metal substrates. Such TNA were subsequently surface-modified with various amounts of zinc oxide (ZnO) nanopowders using hydrothermal technique to obtain heterogeneous TNA/ZnO nanostructures. The crystalline phase and surface microstructure of the heterostructures were determined by X-ray diffraction, Raman spectroscopy and scanning electron microscopy respectively. The morphology of the heterostructures strongly depended on the hydrothermal conditions employed. The photocatalytic activity of the heterostructures have also been investigated and correlated with their surface morphology and texture.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Wettability, structural and optical properties investigation of TiO{sub 2} nanotubular arrays

Graphical abstract: FESEM images of the TiO 2 nanotube layers formed at 0.5 wt% NH4F/ glycerol. - Highlights: • Structural property investigation of TiO{sub 2} nanotube. • Evaluation of wettability of TiO{sub 2} nanotube. • Study on optical properties of TiO{sub 2} nanotube. • The effect of anatase phase on optical and wettability properties of TiO{sub 2.} - Abstract: In this study, the effect of microstructural evolution of TiO{sub 2} nanotubular arrays on wettability and optical properties was investigated. Pure titanium was deposited on silica glass by PVD magnetron sputtering technique. The Ti coated substrates were anodized in an electrolyte containing NH{sub 4}F/glycerol. The structures of the ordered anodic TiO{sub 2} nanotubes (ATNs) as long as 175 nm were studied using field emission scanning electron microscopy (FESEM) and X-ray diffraction (XRD). The result shows a sharp peak in the optical absorbance spectra around the band gap energy, 3.49–3.42 eV for annealed and non-annealed respectively. The thermal process induced growth of the grain size, which influence on the density of particles and the index of refraction. Furthermore, the wettability tests' result displays that the contact angle of intact substrate (θ = 74.7°) was decreased to 31.4° and 17.4° after anodization for amorphous and heat treated (450 °C) ANTs coated substrate, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhanced field emission properties of tilted graphene nanoribbons on aggregated TiO{sub 2} nanotube arrays

Highlights: • Graphene nanoribbons (GNBs) slanted on aggregate TiO{sub 2} nanotube (A-TNTs) as field-emitters. • Turn-on electric field and field enhancement factor β are dependent on the substrate morphology. • Various quantities of GNRs are deposited on top of A-TNTs (GNRs/A-TNTs) with different morphologies. • With an increase of GNBs compositions, the specimens' turn-on electric field is reduced to 2.8 V/μm. • The field enhancement factor increased rapidly to about 1964 with the addition of GNRs. - Abstract: Graphene nanoribbons (GNRs) slanted on aggregate TiO{sub 2} nanotube arrays (A-TNTs) with various compositions as field-emitters are reported. The morphology, crystalline structure, and composition of the as-obtained specimens were characterized by field-emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD) and Raman spectrometry. The dependence of the turn-on electric field and the field enhancement factor β on substrate morphology was studied. An increase of GNRs reduces the specimens’ turn-on electric field to 2.8 V/μm and the field enhancement factor increased rapidly to about 1964 with the addition of GNRs. Results show a strong dependence of the field emission on GNR composition aligned with the gradient on the top of the A-TNT substrate. Enhanced FE properties of the modified TNTs can be mainly attributed to their improved electrical properties and rougher surface morphology.

36 MATERIALS SCIENCE↗