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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E -Alkenes [Well-Defined Rh–Ga Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E -Alkenes]

Promoters are ubiquitous in industrial heterogeneous catalysts. The wider roles of promoters in accelerating catalysis and/or controlling selectivity are, however, not well understood. A model system has been developed where a heterobimetallic active site comprising an active metal (Rh) and a promoter ion (Ga) are preassembled and delivered onto a metal-organic framework (MOF) support, NU-1000. The Rh-Ga sites in NU-1000 selectively catalyze the hydrogenation of acyclic alkynes to E -alkenes. The overall stereoselectivity is complementary to the well-known Lindlar’s catalyst, which generates Zalkenes. In conclusion, the role of the Ga in promoting this unusual selectivity is evidenced by the lack of semihydrogenation selectivity when Ga is absent and only Rh is present in the active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Structural basis for selectivity and diversity in angiotensin II receptors

The angiotensin II receptors AT 1 R and AT 2 R serve as key components of the renin–angiotensin–aldosterone system. AT 1 R has a central role in the regulation of blood pressure, but the function of AT 2 R is unclear and it has a variety of reported effects. To identify the mechanisms that underlie the differences in function and ligand selectivity between these receptors, here we report crystal structures of human AT 2 R bound to an AT 2 R-selective ligand and to an AT 1 R/AT 2 R dual ligand, capturing the receptor in an active-like conformation. Unexpectedly, helix VIII was found in a non-canonical position, stabilizing the active-like state, but at the same time preventing the recruitment of G proteins or β-arrestins, in agreement with the lack of signalling responses in standard cellular assays. Structure–activity relationship, docking and mutagenesis studies revealed the crucial interactions for ligand binding and selectivity. Finally, our results thus provide insights into the structural basis of the distinct functions of the angiotensin receptors, and may guide the design of new selective ligands.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Intrinsically patterned two-dimensional materials for selective adsorption of molecules and nanoclusters

Two-dimensional (2D) materials have been studied extensively as monolayers, vertical or lateral heterostructures. To achieve functionalization, monolayers are often patterned using soft lithography and selectively decorated with molecules. Here we demonstrate the growth of a family of 2D materials that are intrinsically patterned. We demonstrate that a monolayer of PtSe 2 can be grown on a Pt substrate in the form of a triangular pattern of alternating 1T and 1H phases. Moreover, we show that, in a monolayer of CuSe grown on a Cu substrate, strain relaxation leads to periodic patterns of triangular nanopores with uniform size. Adsorption of different species at preferred pattern sites is also achieved, demonstrating that these materials can serve as templates for selective self-assembly of molecules or nanoclusters, as well as for the functionalization of the same substrate with two different species.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ion distribution and selectivity of ionic liquids in microporous electrodes [Ionic distribution and selectivity of ionic liquids in microporous electrodes]

The energy density of an electric double layer capacitor, also known as supercapacitor, depends on ion distributions in the micropores of its electrodes. Herein we study ion selectivity and partitioning of symmetric, asymmetric, and mixed ionic liquids among different pores using the classical density functional theory. We find that a charged micropore in contact with mixed ions of the same valence is always selective to the smaller ions, and the ion selectivity, which is strongest when the pore size is comparable to the ion diameters, drastically falls as the pore size increases. Furthermore, the partitioning behavior in ionic liquids is fundamentally different from those corresponding to ion distributions in aqueous systems whereby the ion selectivity is dominated by the surface energy and entropic effects insensitive to the degree of confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Protein interactions central to stabilizing the K[superscript +] channel selectivity filter in a four-sited configuration for selective K[superscript +] permeation

The structural and functional conversion of the nonselective NaK channel to a K{sup +} selective channel (NaK2K) allows us to identify two key residues, Tyr and Asp in the filter sequence of TVGYGD, that participate in interactions central to stabilizing the K{sup +} channel selectivity filter. By using protein crystallography and channel electrophysiology, we demonstrate that the K{sup +} channel filter exists as an energetically strained structure and requires these key protein interactions working in concert to hold the filter in the precisely defined four-sited configuration that is essential for selective K{sup +} permeation. Disruption of either interaction, as tested on both the NaK2K and eukaryotic K{sub v}1.6 channels, can reduce or completely abolish K{sup +} selectivity and in some cases may also lead to channel inactivation due to conformational changes at the filter. Additionally, on the scaffold of NaK we recapitulate the protein interactions found in the filter of the Kir channel family, which uses a distinct interaction network to achieve similar stabilization of the filter.

Sauer, David B.↗
DOE OSTI2021

Modeling Spectrally-Selective Reflection for Thermal Management in Monofacial and Bifacial Modules

Parasitic absorption in photovoltaic modules is a major source of waste heat, which drives operating temperatures 20-30K above ambient. Spectrally-selective sub-bandgap reflection can reduce parasitic absorption, thereby improving module efficiency and power output. Here, we investigate the performance of 1-D spectrally-selective mirrors in monofacial Al BSF and PERC modules, and bifacial PERC modules. In monofacial modules, these mirrors offer >1.2% increase in energy yield compared to single-layer anti-reflection coatings, while cooling by over 1K on average. Mirrors reduced bifacial module parasitic absorption by up to 34 W/m2 out of 1240 W/m2 incident.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2024

Site‐selective fluorescence and spectroscopic properties of Yb‐doped lanthanum titanate glasses

Abstract Ytterbium‐doped lanthanum titanate glasses were prepared by levitation melting for the detailed characterization of the spectroscopic properties in the rare‐earth titanate glass host. Low‐temperature fluorescence spectroscopy reveals distinct site‐selectivity in both static and lifetime fluorescence measurements suggesting an absence of clustering as well as significant variation of local ytterbium environments. Typical site‐selectivity behavior of a shrinking Stark manifold with lower excitation energy is observed. At 77 K, both the mean emission frequency and the fluorescence lifetime initially increase as the excitation energy decreases from about 11100 to 10750 and then slightly decrease at lower excitation energy. Temperature‐dependent lifetime measurements between 77 and 420 K show a decreasing lifetime with increasing temperature and are well described by a two‐level thermal activation model. The temperature‐dependent fluorescence spectroscopy coupled with a room temperature white light absorption measurement allow the determination of the Stark energy levels of in lanthanum titanate glass as well as the calculation of the laser cross‐sections.

Materials Science↗
DOE OSTI2024

Comparison of Real-Time Pressure Rail Selection Algorithms for the Hybrid Hydraulic Electric Architecture: Case Study on a Track Loader

Abstract The hybrid hydraulic electric architecture (HHEA) seeks to combine the high power/torque/force density of hydraulics with the efficiency of electric machines. A set of common pressure rails is used to provide a majority of the power and this power is modulated by small electric machines to provide precise control for the operator. The HHEA has been studied in previous work using off-line dynamic programming optimization to determine energy efficient pressure rail selections, but this approach requires drive cycle information apriori. A Lagrange multiplier method has also been investigated where a set of gains (Lagrange multipliers) are optimized off-line with the idea the these gains, once determined, could be used for real-time operation. In this work, three new real-time pressure rail selection algorithms that do not require future drive cycle information are investigated; greedy, torque minimizing, and thresholding. The greedy control is found to only use 1% more energy than the globally optimal dynamic programming solution; but a model of energy loss is required.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Data for Selected Ion Monitoring for Orbitrap-Based Metabolomics

Orbitrap mass spectrometry in full scan mode enables the simultaneous detection of hundreds of metabolites and their isotope-labeled forms. Yet, sensitivity remains limiting for many metabolites, including low-concentration species, poor ionizers, and low-fractional-abundance isotope-labeled forms in isotope-tracing studies. Here, we explore selected ion monitoring (SIM) as a means of sensitivity enhancement. The analytes of interest are enriched in the orbitrap analyzer by using the quadrupole as a mass filter to select particular ions. In tissue extracts, SIM significantly enhances the detection of ions of low intensity, as indicated by improved signal-to-noise (S/N) ratios and measurement precision. In addition, SIM improves the accuracy of isotope-ratio measurements. SIM, however, must be deployed with care, as excessive accumulation in the orbitrap of similar m/z ions can lead, via space-charge effects, to decreased performance (signal loss, mass shift, and ion coalescence). Ion accumulation can be controlled by adjusting settings including injection time and target ion quantity. Overall, we suggest using a full scan to ensure broad metabolic coverage, in tandem with SIM, for the accurate quantitation of targeted low-intensity ions, and provide methods deploying this approach to enhance metabolome coverage.f

Mass Spectrometry↗
DOE OSTI2019

CDR3α drives selection of the immunodominant Epstein Barr virus (EBV) BRLF1-specific CD8 T cell receptor repertoire in primary infection

The T cell receptor (TCR) repertoire is an essential component of the CD8 T-cell immune response. Here, we seek to investigate factors that drive selection of TCR repertoires specific to the HLA-A2-restricted immunodominant epitope BRLF1 109-117 (YVLDHLIVV) over the course of primary Epstein Barr virus (EBV) infection. Using single-cell paired TCRαβ sequencing of tetramer sorted CD8 T cells ex vivo , we show at the clonal level that recognition of the HLA-A2-restricted BRLF1 (YVL-BR, BRLF-1109) epitope is mainly driven by the TCRα chain. For the first time, we identify a CDR3α (complementarity determining region 3 α) motif, KDTDKL, resulting from an obligate AV8.1-AJ34 pairing that was shared by all four individuals studied. This observation coupled with the fact that this public AV8.1-KDTDKL-AJ34 TCR pairs with multiple different TCRβ chains within the same donor (median 4; range: 1–9), suggests that there are some unique structural features of the interaction between the YVL-BR/MHC and the AV8.1-KDTDKL-AJ34 TCR that leads to this high level of selection. Newly developed TCR motif algorithms identified a lysine at position 1 of the CDR3α motif that is highly conserved and likely important for antigen recognition. Crystal structure analysis of the YVL-BR/HLA-A2 complex revealed that the MHC-bound peptide bulges at position 4, exposing a negatively charged aspartic acid that may interact with the positively charged lysine of CDR3α. TCR cloning and site-directed mutagenesis of the CDR3α lysine ablated YVL-BR-tetramer staining and substantially reduced CD69 upregulation on TCR mutant-transduced cells following antigen-specific stimulation. Reduced activation of T cells expressing this CDR3 motif was also observed following exposure to mutated (D4A) peptide. In summary, we show that a highly public TCR repertoire to an immunodominant epitope of a common human virus is almost completely selected on the basis of CDR3α and provide a likely structural basis for the selection. These studies emphasize the importance of examining TCRα, as well as TCRβ, in understanding the CD8 T cell receptor repertoire.

Microbiology↗
DOE OSTI2026

Towards Spatial Control of Reaction Selectivity on Photocatalysts using Area Selective Atomic Layer Deposition on Model Dual Site Electrocatalyst Platform

Photocatalytic water splitting is a promising route to low-cost H2; however, this approach is currently limited by solar-to-hydrogen (STH) conversion efficiencies in the sub-10% range. Z-scheme water splitting, in which H2 and O2 evolving particles are operated in separate compartments and electronically coupled by a soluble redox mediator, offers improvements in STH efficiency but introduces high rates of undesired side and back reactions. Nanoscopic oxide coatings (e.g., CrOx, and SiOx) have previously been used to selectively block undesired reactants from reaching active sites; however, a coating encapsulating the entire photocatalyst particle limits activity as the particle can no longer facilitate both half reactions. In contrast to photodeposition, which may produce non-uniform overlayers due to the difficulty of controlling local electrochemical reactivity on the surface, area-selective atomic layer deposition (AS-ALD) can be used to deposit conformal ultrathin oxide coatings while preserving access to non-growth areas of a substrate surface. To develop this technique for Z-scheme photocatalysts, we performed AS-ALD of TiO2 on a dual site planar electrocatalyst based on interdigitated arrays of Pt and Au. Self-assembled monolayers of 1-octadecanethiol (ODT) were used to block growth on the Au array, resulting in a patterned surface in which only the Pt sites were encapsulated with TiO2. These electrocatalysts demonstrated localized reaction selectivity for hydrogen evolution reaction (HER) over the TiO2/Pt sites, while the uncoated Au sites retained activity towards Fe(II)/Fe(III) redox (FeRR). Under independent potential control, these microelectrodes showed that selectively deposited TiO2 coatings can suppress the rate of back reactions on neighboring active sites by an order of magnitude compared to uncoated control samples.

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

Searching For Transiting Planets Around Halo Stars. I. Sample Selection and Validation

By measuring the elemental abundances of a star, we can gain insight into the composition of its initial gas cloud—the formation site of the star and its planets. Planet formation requires metals, the availability of which is determined by the elemental abundance. In the case where metals are extremely deficient, planet formation can be stifled. To investigate such a scenario requires a large sample of metal-poor stars and a search for planets therein. This paper focuses on the selection and validation of a halo star sample. We select ~17,000 metal-poor halo stars based on their Galactic kinematics, and confirm their low metallicities ([Fe/H] < -0.5), using spectroscopy from the literature. Furthermore, we perform high-resolution spectroscopic observations using LBT/PEPSI and conduct detailed metallicity ([Fe/H]) analyses on a sample of 13 previously-known halo stars that also have hot kinematics. We can use the halo star sample presented here to measure the frequency of planets and to test planet formation in extremely metal-poor environments. The result of the planet search and its implications will be presented and discussed in a companion paper by Boley et al.

47 OTHER INSTRUMENTATION↗
NASA NTRS1987

Selection for optimal crew performance - Relative impact of selection and training

An empirical study supporting Helmreich's (1986) theoretical work on the distinct manner in which training and selection impact crew coordination is presented. Training is capable of changing attitudes, while selection screens for stable personality characteristics. Training appears least effective for leadership, an area strongly influenced by personality. Selection is least effective for influencing attitudes about personal vulnerability to stress, which appear to be trained in resource management programs. Because personality correlates with attitudes before and after training, it is felt that selection may be necessary even with a leadership-oriented training cirriculum.

Chidester, Thomas R.↗
DOE OSTI2019

Evaluation of genomic selection and marker-assisted selection in Miscanthus and energycane

Abstract Although energycane ( Saccharum spp. hybrids) is widely used as a source of lignocellulosic biomass for bioethanol, breeding this crop for disease resistance is challenging due to its narrow genetic base. Therefore, efforts are underway to introgress novel sources of genetic resistance from Miscanthus into energycane. Given that disease resistance in energycane could be either qualitative or quantitative in nature, careful examination of a wide variety of genomic-enabled breeding approaches will be crucial to the success of such an undertaking. Here we examined the efficiency of both genomic selection (GS) and marker-assisted selection (MAS) for traits simulated under different genetic architectures in F 1 and BC 1 populations of Miscanthus × Miscanthus and sugarcane × sugarcane crosses. We observed that the performance of MAS was comparable and sometimes superior to GS for traits simulated with four quantitative trait nucleotides (QTNs). In contrast, as the number of simulated QTN increased, all four GS models that were evaluated tended to outperform MAS, select more phenotypically optimal F 1 individuals, and accurately predict simulated trait values in subsequent BC 1 generations. We therefore conclude that GS is preferable to MAS for introgressing genetic sources of horizontal disease resistance from Miscanthus to energycane, while MAS remains a suitable option for introgressing vertical disease resistance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Recent Advances in the Understanding of Boron-Containing Catalysts for the Selective Oxidation of Alkanes to Olefins

The production of ethylene and propylene through aerobic alkane oxidation without significant coproduction of CO and CO 2 (CO x ) presents a challenge to academic and industrial researchers alike. Recently, boron-containing materials such as hexagonal boron nitride (hBN) have been identified as active and selective catalysts for the oxidative dehydrogenation (ODH) of propane to propylene with minimal CO x selectivity. Additionally, high olefin selectivity is also obtained in the oxidation of other alkanes and other materials such as metal borides and supported B/SiO 2 have been successfully applied to this transformation. Here, recent advances in the understanding of these catalysts in the oxidation of light alkanes are presented here providing a framework for further study of this exciting field.

03 NATURAL GAS↗