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At least 847 records · Page 47

Substrate-Dependent Study of Chain Orientation and Order in Alkylphosphonic Acid Self-Assembled Monolayers for ALD Blocking

For years, many efforts in area selective atomic layer deposition (AS-ALD) have focused on trying to achieve high-quality self-assembled monolayers (SAMs), which have been shown by a number of studies to be effective for blocking deposition. In this work, we show that in some cases where a densely packed SAM is not formed, significant ALD inhibition may still be realized. The formation of octadecylphosphonic acid (ODPA) SAMs was evaluated on four metal substrates: Cu, Co, W, and Ru. The molecular orientation, chain packing, and relative surface coverage were evaluated using near-edge X-ray absorption fine structure (NEXAFS), Fourier transform infrared (FTIR) spectroscopy, and electrochemical impedance spectroscopy (EIS). ODPA SAMs formed on Co, Cu, and W showed strong angular dependence of the NEXAFS signal whereas ODPA on Ru did not, suggesting a disordered layer was formed on Ru. Additionally, EIS and FTIR spectroscopy confirmed that Co and Cu form densely packed, “crystal-like” SAMs whereas Ru and W form less dense monolayers, a surprising result since W-ODPA was previously shown to inhibit the ALD of ZnO and Al 2 O 3 best among all the substrates. This work suggests that multiple factors play a role in SAM-based AS-ALD, not just the SAM quality. Therefore, metrological averaging techniques (e.g., WCA and FTIR spectroscopy) commonly used for evaluating SAMs to predict their suitability for ALD inhibition should be supplemented by more atomically sensitive methods. Finally, it highlights important considerations for describing the mechanism of SAM-based selective ALD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding Instability in Formamidinium Lead Halide Perovskites: Kinetics of Transformative Reactions at Grain and Subgrain Boundaries

Transformative and reconstructive reactions impart significant structural changes at particle boundaries of hybrid perovskites, which influence environmental stability and optoelectronic properties of these materials. Here, we investigate the moisture-induced transformative reactions in formamidinium based perovskites FAPbX 3 (X=I, Br) and show that the ambient stability of these materials can be adjusted from a few hours to several months. For FAPbI 3 , roles of water vapor, particle size, and light illumination on the kinetic pathways of the cubic (a) transformation to the hexagonal (d) phase are analyzed by X-ray diffraction, optical microscopy, photoluminescence and solid-state NMR spectroscopy techniques. The grain and sub-grain boundaries exhibit different α→δ-FAPbI 3 phase transformation kinetics. Our study suggests that the dynamic transformation involves the local water-induced dissolution of the cubic phase occurring at the crystal surfaces followed by precipitation of the hexagonal phase. Insights into structures and dynamics of a kinetically trapped α-|δ-FAPbI 3 are obtained by 1 H, 2 H, and 207 Pb ssNMR spectroscopy.

36 MATERIALS SCIENCE↗

Implications of high-pressure oxygen hydrates on radiolytic oxygen in Jovian icy moons

Various icy moons, such as Europa and Ganymede, have thin oxygen atmospheres and exhibit spectral features attributed to oxygen held in their surface ices. The oxygen forms from the radiolysis of water. The interiors of these bodies are subject to high pressures and it is not known how deep into icy moons oxygen-bearing ices can penetrate, or the structures formed by the oxygen–water system at high pressure. Here, we show that oxygen hydrates are stable to 2.6 GPa, allowing them to penetrate deep into icy moons, both above and below proposed sub-surface liquid-water oceans. Similarities between oxygen and hydrogen hydrates indicate potentially enhanced recombination rates, transforming them back into water and offering a resolution to the discrepancy between predicted and measured radiolysis rates. In addition to the low-pressure CS-II clathrate, our results find three high-pressure phases in the oxygen–water system: an ST clathrate, a C 0 hydrate, and a filled ice isomorphous with methane hydrate III. This shows a vast storage potential for molecular oxygen in icy moons and indicates that Europa could still be absorbing oxygen into its crustal ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimizing the HSX stellarator for microinstability by coil-current adjustments

Abstract The optimization of helically symmetric experiment (HSX) for reduced microinstability has been achieved by examining a large set of configurations within a neighborhood of the standard operating configuration. This entailed generating a database of more than 10 6 magnetic-field configurations for HSX by varying the currents in external coils. Using a set of volume-averaged metrics and gyrokinetic simulations, this database has helped to identify a set of configurations that can be used to regulate trapped-electron-mode stability in HSX. This set of configurations is also found to correlate flux-surface elongation and triangularity with an increase in magnetic-well depth, an increase in rotational transform, and low neoclassical heat-flux relative to the standard quasi-helically-symmetric configuration. These results demonstrate sensitivity of plasma behavior in response to changes in a 3D magnetic field to both neoclassical and gyrokinetic models, and the experimental potential in HSX to explore turbulence optimization. This perturbative optimization approach is not unique to HSX, and can readily be deployed on existing fusion devices to identify novel magnetic-fields to be used in turbulence-optimization experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Off-axis representation of hyperbolic mirror shapes for X-ray beamlines

Mirror-centered, closed-form expressions for hyperbolic surfaces used in X-ray beamlines have been derived. Hyperbolic mirrors create a virtual focus or source point and can be used to lengthen or shorten the effective focal distance of a compound optical system. The derivations here express off-axis segments of a hyperbolic surface in terms of the real and virtual focal distances and the incident glancing angle at the center of the mirror. Conventional mathematical expressions of hyperbolic shapes describe the surfaces in Cartesian or polar coordinates centered on an axis of symmetry, necessitating cumbersome rotation and translation to mirror-centered coordinates. The representation presented here, with zero slope and the origin at the central point, is most convenient for modeling, metrology, aberration correction, and general surface analysis of off-axis configurations. The direct derivation avoids the need for nested coordinate transforms. A series expansion provides a helpful approximation; the coefficients of the implicit equation are also provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Development of Chromium and Sulfur Getter for Solid Oxide Fuel Cell (SOFC) System

Under the “real world” SOFC operating conditions, gaseous Cr and S species coexist in air stream. The combined Cr and S effect on the electrochemical poisoning of candidate LSM and LSCF electrodes has been investigated. Electrochemical and structural analysis revealed that the combined Cr and S interactions with the LSCF electrode remains significantly different from those of the individual Cr and S interactions. S reacts with the surface SrO accompanied by morphological changes whereas the hexavalent gaseous Cr species mainly deposit at the LSCF/GDC interface as is the case with Cr-only poisoning. For LSM electrode, the combined interactions of Cr and S remains similar to the sum of individual Cr and S effects as SO 2 reacts with Sr-rich regions of the bulk LSM, while Cr deposits at the electrochemically active sites. The use of getter, consisting of alkaline earth and transition metal oxides, has been proposed as a cost-effective approach to mitigate electrode poisoning. SrMnO 3 (SMO) is suggested as a robust getter material for the co-capture of airborne gaseous S and Cr species entering high-temperature electrochemical systems. The honeycomb getter forms, covered with SMO nanoparticles, were fabricated using dip coating. The SMO getter successfully maintained the electrochemical activity of LSM under the presence of gaseous Cr and S species, validating the efficacy of the getter. Post-test characterization revealed that the absorption of S and Cr contaminants led to the elongation of granular SMO particles, forming SrO nanorods and SrCrO 4 whiskers leaving Mn oxides underneath where inward-migrating Cr reside, indicating the high mutual affinity of Sr and Mn. The growth of reaction products during the long term exposure favors continued absorption of incoming S and Cr contaminants. The Mn 2 O 9 dimers, existing on the surface, are considered to help absorb S and Cr impurities, along with the Sr-terminated surface. The SMO getter also displays robust stability in humid environments at high temperatures without phase transformation or hydrolysis, fulfilling the requirement for operation in high-temperature electrochemical systems.

30 DIRECT ENERGY CONVERSION↗

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗

Tunable Oxygen Reduction Electrocatalysis by Phenazine-Modified Carbons (Final Report)

This project aims to systematically investigate the fundamental interfacial chemistry that underlies the four-electron, four-proton oxygen reduction reaction (ORR) mediated by heteroatom-doped graphitic carbon electrodes. Heteroatom-doped (Fe, N, etc.) graphitic carbons have emerged as a rich class of materials that are promising ORR catalysts in low temperature fuel cells because of their earth-abundant elements, extremely low cost, environmental harmlessness, and high tolerance to impurities in the fuel stream. However, despite decades of research, systematic efforts to improve the activity, selectivity, and durability of these catalysts has been hampered both by a complex heterogeneous distribution of potential N- and Fe-dopant active sites and by the inability to tune the local electronic structure and environment of the active site with molecular precision. Understanding the fundamental chemistry that influences the turnover-limiting and selectivity determining steps for ORR and other multielectron/multiproton electrocatalytic transformations requires new and innovative methods to prepare heteroatom active sites with molecular precision on carbon surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measuring the Interfacial Chemistry of Micro- and Nano-Plastics Using Matrix Assisted Laser Desorption Ionization

Micro- and nano-plastics (MNPs) pose a significant hazard to both environmental and human health due to their complex interfacial interactions with their surroundings, however there is a lack of techniques available to study the composition of MNPs at their surface. To fill this gap, representative MNPs were coated with matrix that enabled detection via matrix-assisted laser desorption ionization mass spectrometry (MALDI), a technique that has been shown to be surface specific but had not been applied to MNPs previously. Three different coating techniques were tested; evaporation and condensation, drop-casting, and mixed nebulization. Mixed nebulization provided the best balance of results, which was a strong MALDI signal in combination with even coating on the MNP surface from MNPs ≥20 µm. This work provides a new technique for the measurement of MNP surface composition that will help advance the field and enable more thorough studies of the chemical transformations that MNPs undergo in the environment.

36 MATERIALS SCIENCE↗

Propagation of the transverse normal stress in a thick plate due to distributed lateral impulsive loadings

A theoretical study of the elastic stresses produced in an infinite plate when struck by a high-speed object is presented. The solution is obtained by means of linear elasticity. Laplace transformation techniques are employed to solve the axisymmetric problem. The plate is loaded normal to its surface with a uniform load over a circular area. The normal stress at the wave front of the unreflected dilatation wave along the axis and its variation with the radius of loading are determined. Various facets of the problem are discussed.

Oline, L. W.↗

On the ultrasonic holography

The development of a system of ultrasonic holography is discussed. The limitations of the acousto-optical transformers, the scanning method, and the Pohlman cell are analyzed. The application of the free liquid surface deformation method is emphasized. The test equipment required for the liquid surface deformation method is described. An illustration of a typical test installation is provided.

Zieniuk, J. K.↗

Electromagnetic and scalar diffraction by a right-angled wedge with a uniform surface impedance

The diffraction of an electromagnetic wave by a perfectly-conducting right-angled wedge with one surface covered by a dielectric slab or absorber is considered. The effect of the coated surface is approximated by a uniform surface impedance. The solution of the normally incident electromagnetic problem is facilitated by introducing two scalar fields which satisfy a mixed boundary condition on one surface of the wedge and a Neumann of Dirichlet boundary condition on the other. A functional transformation is employed to simplify the boundary conditions so that eigenfunction expansions can be obtained for the resulting Green's functions. The eigenfunction expansions are transformed into the integral representations which then are evaluated asymptotically by the modified Pauli-Clemmow method of steepest descent. A far zone approximation is made to obtain the scattered field from which the diffraction coefficient is found for scalar plane, cylindrical or sperical wave incident on the edge. With the introduction of a ray-fixed coordinate system, the dyadic diffraction coefficient for plane or cylindrical EM waves normally indicent on the edge is reduced to the sum of two dyads which can be written alternatively as a 2 X 2 diagonal matrix.

Hwang, Y. M.↗

Computer measurement and representation of the heart in two and three dimensions

Methods for the measurement and display by minicomputer of cardiac images obtained from fluoroscopy to permit an accurate assessment of functional changes are discussed. Heart contours and discrete points can be digitized automatically or manually, with the recorded image in a video, cine, or print format. As each frame is digitized it is assigned a code name identifying the data source, experiment, run, view, and frame, and the images are filed for future reference in any sequence. Two views taken at the same point in the heart cycle are used to compute the spatial position of the ventricle apex and the midpoint of the aortic valve. The remainder of the points on the chamber border are corrected for the linear distortion of the X-rays by projection to a plane containing the chord between the apex and the aortic valve center and oriented so that lines perpendicular to the chord are parallel to the image intensifier face. The image of the chamber surface is obtained by generating circular cross sections with diameters perpendicular to the major chord. The transformed two- and three-dimensional imagery can be displayed in either static or animated form using a graphics terminal.

Rasmussen, D.↗

Transient wave propagation in composite plates due to impact

Stress-wave propagation in a composite plate due to an impact has been examined using anisotropic elasticity theory. The plate is modelled as a number of identical anisotropic layers whose elastic moduli are given. Mindlin's (1959) approximate theory of plates is then applied to each layer to obtain a set of difference-differential equations of motion by using the interlaminar stresses and displacements as explicit variables. Dispersion relationships for harmonic waves are found when traction-free boundary conditions are applied to both surfaces of the plate. The difference-differential equations are reduced to difference equations via integral transforms. With given impact boundary conditions these equations are solved for an arbitrary number of layers in the plate, and the transient propagation of a stress wave is calculated by means of a fast Fourier transform algorithm.

Sung Kim, B.↗

Improved sonic-box computer program for calculating transonic aerodynamic loads on oscillating wings with thickness

A computer program was developed to account approximately for the effects of finite wing thickness in transonic potential flow over an oscillation wing of finite span. The program is based on the original sonic box computer program for planar wing which was extended to account for the effect of wing thickness. Computational efficiency and accuracy were improved and swept trailing edges were accounted for. Account for the nonuniform flow caused by finite thickness was made by application of the local linearization concept with appropriate coordinate transformation. A brief description of each computer routine and the applications of cubic spline and spline surface data fitting techniques used in the program are given, and the method of input was shown in detail. Sample calculations as well as a complete listing of the computer program listing are presented.

Ruo, S. Y.↗

Hot melt adhesive attachment pad

A hot melt adhesive attachment pad for releasably securing distinct elements together is described which is particularly useful in the construction industry or a spatial vacuum environment. The attachment pad consists primarily of a cloth selectively impregnated with a charge of hot melt adhesive, a thermo-foil heater, and a thermo-cooler. These components are securely mounted in a mounting assembly. In operation, the operator activates the heating cycle transforming the hot melt adhesive to a substantially liquid state, positions the pad against the attachment surface, and activates the cooling cycle solidifying the adhesive and forming a strong, releasable bond.

Fox, R. L.↗

Simplified Ride-Comfort Program

Vibration and noise contributions to discomfort quantified. RIDEQUL estimates passenger ride comfort within air- and surface-transportion systems. Provides engineers with reliable method of objectively predicting and evaluating vehicle ride quality. Transforms individual elements of noise and vibration characteristics of vehicle into subjective units and combines these units to produce single discomfort index. Program written in FORTRAN 77 for interactive or batch execution.

Leatherwood, J. D.↗

Wave-mean flow interaction in the NCAR stratospheric general circulation model

A version of the NCAR General Circulation Model has been developed which extends from the surface into the mesosphere. The model was forced by climatological January sea surface temperatures and insolation and gives a fairly reasonable simulation of the troposphere and stratosphere. The transformed Eulerian formation is used to examine the interaction of the eddies with the mean flow in the winter hemisphere. The essence of the transformed Eulerian formation is an attempt to distinguish between the mean meridional circulation driven by diabatic heating and that driven by eddies. The net effect of eddies can then be determined, and is given by the Eliassen-Palm (EP) flux divergence. In practice, this method works reasonably well but is far from perfect. For instance, in the absence of eddy forcing, the winter stratosphere would go to radiative equilibrium and there would be no diabatic heating to drive a mean meridional circulation.

Boville, B. A.↗