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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 775 records · Page 43

Thin Film Morphological Characteristics of a Perfluorinated Anion Exchange Membrane

Anion exchange membranes (AEMs) are a promising technology for fuel cell applications. Most of the research done to date was focused on membrane development, electrode fabrication, or cell performance. Studies of the polymer catalyst interface are needed in order to advance the science of these devices and achieve further improvements. In this work we have studied these interfacial properties using grazing-incidence small-angle x-ray scattering (GISAXS). Thin films of a perfluorinated anion exchange polymer were spin cast onto bare, or silver or platinum coated flat silicon substrates. From the GISAXS data, we can conclude that the polymer chains align parallel to the plain silicon or silver coated substrate at higher thicknesses, >17 nm and, >13 nm respectively. However, on the coated platinum substrate the alignment is somewhere between parallel and perpendicular. The in-plane alignment of ionomer on the surface constrains the swelling of water channels which affects the transport of reactants and products.

30 DIRECT ENERGY CONVERSION↗

Imaging, understanding, and control of nanoscale materials transformations

The development of liquid cells for transmission electron microscopy has enabled breakthroughs in our ability to follow nanoscale structural, morphological, or chemical changes during materials growth and applications. Time-resolved high-resolution imaging and chemical analysis through liquids opened the opportunity to capture nanoscale dynamic processes of materials, including reaction intermediates and the transformation pathways. In this article, a series of work is highlighted with topics ranging from liquid cell developments to in situ studies of nanocrystal growth and transformations, dendrite formation, and suppression of lithium dendrites through in situ characterization of the solid–electrolyte interphase chemistry. The understanding garnered is expected to accelerate the discovery of novel materials for applications in energy storage, catalysis, sensors, and other functional devices.

36 MATERIALS SCIENCE↗

Reconstruction of simulated electrostatic potentials by automatic differentiation-based phase retrieval in electron microscopy imaging

Measuring interfacial electrostatic potentials is vital to understanding many fundamental materials properties. A variety of TEM methods exist for measuring electric potentials from the phase shift produced on an electron wave as it passes through a sample. However, most are either experimentally challenging or poorly suited to resolving nanoscale features. Here, we demonstrate the viability of a simple, automatic differentiation-based exit wave reconstruction from a focal series of images to accurately measure nanoscale electric potentials. Here, the analysis suggests that under optimal measurement conditions, electric potentials can be resolved to less than 0.06 V in magnitude and less than 1 nm in spatial extent.

36 MATERIALS SCIENCE↗

Adsorption and Growth of Organic Materials on Metal Surfaces

This work investigated extensively the role of van der Waals (vdWs) interactions, when incorporated self-consistently into density functional theory (DFT). The investigations follow two avenues: 1) screening of several vdWs schemes at the generalized gradient approximation (GGA), using adsorption of small and large organic molecules on a variety of metal surfaces; and 2) simulating the adsorption of 2D materials such as silicene and phosphorene on metal surfaces. This second avenue is done in connection were subject of experimental investigations. These investigations led us to the conclusion that, if the inclusion of the vdWs interactions improved the nature of the adsorption and brought some excellent agreements with the experimental observations of the adsorption geometries, there is still a lot to do when it comes to the changes to the electronic structure upon adsorption.

2D materials.↗

Revisiting the Effects of Xenon on Urate Oxidase and Tissue Plasminogen Activator: No Evidence for Inhibition by Noble Gases

Although chemically inert, Xe and other noble gases have been shown to have functional effects on biological systems. For example, Xe is a powerful anesthetic with neuroprotective properties. Recent reports have claimed that Xe inhibits the activity of tissue plasminogen activator (tPA) and urate oxidase (UOX), indicating that the use of Xe as an anesthetic may have undesirable side effects. Here, we revisited the methods used to demonstrate Xe inhibition of UOX and tPA, testing both indirect and direct gas delivery methods with variable bubble sizes and gas flowrates. Our results indicate that Xe or Kr do not affect the activity of UOX or tPA and that the previously reported inhibition is due to protein damage attendant to directly bubbling gases into protein solutions. The lack of evidence to support Xe inhibition of UOX or tPA alleviates concerns regarding possible side effects for the clinical application of Xe as an anesthetic. Furthermore, this study illustrates the importance of using indirect methods of gas dissolution for studying gas-protein interactions in aqueous solution.

59 BASIC BIOLOGICAL SCIENCES↗

Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and host cell entry. In this review we use the density functional theory (DFT) calculations to analyze the atomic-scale interactions and investigate the consequences of mutations in S-protein domains. We specifically describe the key amino acids and functions of each domain, which are essential for structural stability as well as recognition and fusion processes with the host cell; in addition, we speculate on how mutations affect these properties. Such unprecedented large-scale ab initio calculations, with up to 5000 atoms in the system, are based on the novel concept of amino acid–amino acid-bond pair unit (AABPU) that allows for an alternative description of proteins, providing valuable information on partial charge, interatomic bonding and hydrogen bond (HB) formation. In general, our results show that the S-protein mutations for different variants foster an increased positive partial charge, alter the interatomic interactions, and disrupt the HB networks. We conclude by outlining a roadmap for future computational research of biomolecular virus-related systems.

60 APPLIED LIFE SCIENCES↗

Temperature-Dependent Helium Ion-Beam Mixing in an Amorphous SiOC/Crystalline Fe Composite

Temperature dependent He-irradiation-induced ion-beam mixing between amorphous silicon oxycarbide (SiOC) and crystalline Fe was examined with a transmission electron microscope (TEM) and via Rutherford backscattering spectrometry (RBS). The Fe marker layer (7.2 ± 0.8 nm) was placed in between two amorphous SiOC layers (200 nm). The amount of ion-beam mixing after 298, 473, 673, 873, and 1073 K irradiation was investigated. Both TEM and RBS results showed no ion-beam mixing between Fe and SiOC after 473 and 673 K irradiation and a very trivial amount of ion-beam mixing (~2 nm) after 298 K irradiation. At irradiation temperatures higher than 873 K, the Fe marker layer broke down and RBS could no longer be used to quantitatively examine the amount of ion mixing. The results indicate that the Fe/SiOC nanocomposite is thermally stable and tends to demix in the temperature range from 473 to 673 K. For application of this composite structure at temperatures of 873 K or higher, layer stability is a key consideration.

36 MATERIALS SCIENCE↗

Space Station needs, attributes and architectural options. Volume 2, book 2, part 1: Mission implementation concepts

The overall configuration and modules of the initial and evolved space station are described as well as tended industrial and polar platforms. The mass properties that are the basis for costing are summarized. User friendly attributes (interfaces, resources, and facilities) are identified for commercial; science and applications; industrial park; international participation; national security; and the external tank option. Configuration alternates studied to determine a baseline are examined. Commonality for clustered 3-man and 9-man stations are considered as well as the use of tethered platforms. Requirements are indicated for electrical, communication and tracking; data management Subsystem requirements for electrical, data management, communication and tracking, environment control/life support system; and guidance navigation and control subsystems are identified.

Source record↗

Innovative Technologies for a Space Station Microgravity Furnace

Several Innovations were developed for a high gradient directional solidification vacuum furnace with quench capability, called the Quench Module Insert. The QMI hot zone employs advanced heater elements in a multiple zone configuration and uses a novel instrumentation approach for temperature control. A fiber interface material provides a low friction, high heat extraction interface between a reconfigurable cold zone and the science sample. The quench utilizes a metal phase change to provide rapid, resource efficient quenching of science samples. This paper provides conceptual details and performance data on these innovations.

Carswell, B.↗

The Rocky 7 Rover: A Mars Sciencecraft Prototype

This paper describes the design and implementation of a small rover for future Mars missions requiring long traverses and rover-based science experiments at the Jet Propulsion Laboratory.

navigation perception science instrument pointing ↗

Cooperative Research and Development Agreement between National Energy Technology Laboratory and University of Kentucky (Abstract)

The National Energy Technology Laboratory (NETL) and University of Kentucky (Participant) will collaborate in the development of “Deep Learning Potential-based Molecular Dynamics Simulation Investigation of Chemical Conversion-Absorption Coupling of CO 2 at Air-Reactive Deep Eutectic Solvent Interface.” This project is supported by DOE-Office of Science Graduate Student Research (SCGSR) program and managed by Oak Ridge Institute for Science and Education (ORISE). Deep eutectic solvents (DESs) are promising alternative sorbents for direct air capture (DAC) CO 2 due to their low vapor pressure, low corrosion, non-toxicity, relatively low cost, and biodegradable nature. Understanding the CO 2 reaction-transport mechanisms at the interface can help develop cost-effective DAC by DESs with high capacity and stability. The collaboration will investigate the absorption and chemical conversion of CO 2 at the air-DES interface to facilitate the development of novel DAC technology using reactive DESs. The anticipated results will make DAC more efficient, allow more sustainable use of our Nation’s fossil energy resources, and advance NETL’s ongoing CO 2 capture efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Near total reflection x-ray photoelectron spectroscopy: quantifying chemistry at solid/liquid and solid/solid interfaces

Near total reflection regime has been widely used in x-ray science, specifically in grazing incidence small angle x-ray scattering and in hard x-ray photoelectron spectroscopy (XPS). In this work, we introduce some practical aspects of using near total reflection (NTR) in ambient pressure XPS and apply this technique to study chemical concentration gradients in a substrate/photoresist system. Experimental data are accompanied by x-ray optical and photoemission simulations to quantitatively probe the photoresist and the interface with the depth accuracy of ~1 nm. Together, our calculations and experiments confirm that NTR XPS is a suitable method to extract information from buried interfaces with highest depth-resolution, which can help address open research questions regarding our understanding of concentration profiles, electrical gradients, and charge transfer phenomena at such interfaces. Furthermore, the presented methodology is especially attractive for solid/liquid interface studies, since it provides all the strengths of a Bragg-reflection standing-wave spectroscopy without the need of an artificial multilayer mirror serving as a standing wave generator, thus dramatically simplifying the sample synthesis.

solid/solid interface↗

Effect of the number of interfaces on the magnetic properties of [SnO{sub 2}/Cu-Zn ferrite] multilayer

The [SnO{sub 2}/Cu-Zn ferrite (CZF)]{sub n} (n = 5, 10, 15, and 20) multilayer (ML) were deposited by rf-magnetron sputtering to study their magnetic properties. The magnetization and ferromagnetic resonance (FMR) measurements were undertaken to understand the effect of interfaces on the magnetic properties of these ML. FMR signal line shape changes from asymmetric to symmetric as n increases. The FMR signal peak to peak intensity, FMR linewidth, effective and saturation magnetization and coercivity exhibit oscillations as a function of n. In the parallel configuration the resonance field increases with increase in n, presumably due to the decrease in the active layer to dead layer thickness ratio. The interlayer coupling is strong in the ML with n = 5 leading to the formation of spin waves. The ML interlayer coupling and anisotropy decreases with increasing n. The oscillatory behavior of the magnetic properties can be ascribed to the nonmonotonic variations in the structure and the geometry of the interfaces.

36 MATERIALS SCIENCE↗

Structural and electronic properties of the transition layer at the SiO{sub 2}/4H-SiC interface

Using first-principles methods, we generate an amorphous SiO{sub 2}/4H-SiC interface with a transition layer. Based this interface model, we investigate the structural and electronic properties of the interfacial transition layer. The calculated Si 2p core-level shifts for this interface are comparable to the experimental data, indicating that various SiC{sub x}O{sub y} species should be present in this interface transition layer. The analysis of the electronic structures reveals that the tetrahedral SiC{sub x}O{sub y} structures cannot introduce any of the defect states at the interface. Interestingly, our transition layer also includes a C-C=C trimer and SiO{sub 5} configurations, which lead to the generation of interface states. The accurate positions of Kohn-Sham energy levels associated with these defects are further calculated within the hybrid functional scheme. The Kohn-Sham energy levels of the carbon trimer and SiO{sub 5} configurations are located near the conduction and valence band of bulk 4H-SiC, respectively. The result indicates that the carbon trimer occurred in the transition layer may be a possible origin of near interface traps. These findings provide novel insight into the structural and electronic properties of the realistic SiO{sub 2}/SiC interface.

36 MATERIALS SCIENCE↗

Utilizing Advanced Vibration Isolation Technology to Enable Microgravity Science Operations

Microgravity scientific research is performed in space to determine the effects of gravity upon experiments. Until recently, experiments had to accept the environment aboard various carriers: reduced-gravity aircraft, sub-orbital payloads, Space Shuttle, and Mir. If the environment is unacceptable, then most scientists would rather not expend the resources without the assurance of true microgravity conditions. This is currently the case on the International Space Station, because the ambient acceleration environment will exceed desirable levels. For this reason, the g-LIMIT (Glovebox Integrated Microgravity Isolation Technology) system is currently being developed to provide a quiescent acceleration environment for scientific operations. This sub-rack isolation system will provide a generic interface for a variety of experiments for the Microgravity Science Glovebox. This paper describes the motivation for developing of the g-LIMIT system, presents the design concept and details some of the advanced technologies utilized in the g-LIMIT flight design.

Alhorn, Dean Carl↗

Cohesive finite element modeling of the delamination of HTPB binder and HMX crystals under tensile loading

Accurately modeling the mechanical behavior of the polymer binders and the degradation of interfaces between binder and crystal is important to science-based understanding of the macro-scale response of polymer bonded explosives. The paper presents a description of relatively a simple bi-crystal HMX-HTPB specimen and associated tensile loading experiment including computed tomography imaging, the pertinent constitutive theory, and details of numerical simulations used to infer the behavior of the material during the delamination process. Within this work, mechanical testing and direct numerical simulation of this relatively simple bi-crystal system enabled reasonable isolation of binder-crystal interface delamination, in which the effects of the complicated thermomechanical response of explosive crystals were minimized. Cohesive finite element modeling of the degradation and delamination of the interface between a modified HTPB binder and HMX crystals was used to reproduce observed results from tensile loading experiments on bi-crystal specimens. Several comparisons are made with experimental measurements in order to identify appropriate constitutive behavior of the binder and appropriate parameters for the cohesive traction-separation behavior of the crystal-binder interface. This research demonstrates the utility of directly modeling the delamination between binder and crystal within crystal-binder-crystal tensile specimen towards characterizing the behavior of these interfaces in a manner amenable to larger scale simulation of polycrystalline PBX materials. One critical aspect of this approach is micro computed tomography imaging conducted during the experiments, which enabled comparison of delamination patterns between the direct numerical simulation and actual specimen. In addition to optimizing the cohesive interface parameters, one important finding from this investigation is that understanding and representing the strain-hardening plasticity of HTPB binder is important within the context of using a cohesive traction-separation model for the delamination of a crystal-binder system.

42 ENGINEERING↗

Microstructural characterization and mechanical property of active soldering anodized 6061 Al alloy using Sn-3.5Ag-xTi active solders

Active solders Sn-3.5Ag-xTi varied from x = 0 to 6 wt.% Ti addition were prepared by vacuum arc re-melting and the resultant phase formation and variation of microstructure with titanium concentration were analyzed using X-ray diffraction, optical microscopy and scanning electron microscopy. The Sn-3.5Ag-xTi active solders are used as metallic filler to join with anodized 6061 Al alloy for potential applications of providing a higher heat conduction path. Their joints and mechanical properties were characterized and evaluated in terms of titanium content. The mechanical property of joints was measured by shear testing. The joint strength was very dependent on the titanium content. Solder with a 0.5 wt.% Ti addition can successfully wet and bond to the anodized aluminum oxide layers of Al alloy and posses a shear strength of 16.28 {+-} 0.64 MPa. The maximum bonding strength reached 22.24 {+-} 0.70 MPa at a 3 wt.% Ti addition. Interfacial reaction phase and chemical composition were identified by a transmission electron microscope with energy dispersive spectrometer. Results showed that the Ti element reacts with anodized aluminum oxide to form Al{sub 3}Ti-rich and Al{sub 3}Ti phases at the joint interfaces. - Highlights: Black-Right-Pointing-Pointer Active solder joining of anodized Al alloy needs 0.5 wt.% Ti addition for Sn-3.5Ag. Black-Right-Pointing-Pointer The maximum bonding strength occurs at 3 wt.% Ti addition. Black-Right-Pointing-Pointer The Ti reacts with anodized Al oxide to form Al{sub 3}Ti-rich and Al{sub 3}Ti at joint interface.

36 MATERIALS SCIENCE↗