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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Inter-Leaflet Phospholipid Exchange Impacts the Ligand Density Available for Protein Binding at Supported Lipid Bilayers

Phospholipid bilayers formed at solid-liquid interfaces have garnered interest as mimics of cell-membranes to model association reactions of proteins with lipid-bilayer-tethered ligands. Despite the importance of understanding how ligand density in a lipid bilayer impacts the protein-ligand association response, relating the ligand-modified lipid fraction to the absolute density of solution-accessible ligands in a lipid bilayer remains a challenge in interfacial quantitative analysis. In this work, confocal-Raman microscopy is employed to quantify the association of anti-biotin IgG with a small fraction of biotinylated lipids dispersed in either gel-phase or liquid-crystalline supported lipid bilayers, deposited on the interior surfaces of wide-pore silica surfaces. We examine the question whether inter-leaflet lipid translocation contributes to the population of solution-accessible biotin ligands on the distal leaflet of a supported lipid bilayer by comparing their protein accumulation response with ligands dispersed in lipid monolayers on nitrile-derivatized silica surfaces. The binding of antibody to biotin ligands dispersed in gel-phase bilayers exhibited an equivalent biotin-coverage response as the accumulation of IgG onto gel-phase monolayers, indicating that gel-phase bilayer symmetry was preserved. This result contrasts with the ~60% greater anti-biotin capture observed at fluid-phase bilayers compared to fluid-phase monolayers prepared at equivalent biotin fractions. This enhanced protein capture is attributed to biotin-capped lipids being transferred from the surface-associated proximal leaflet of the bilayer to the solution-exposed distal leaflet by the inter-leaflet exchange or lipid flip-flop, a facile process in fluid-phase supported lipid bilayers. Here, the results suggest caution in interpreting the results of quantitative studies of protein binding to lipid-tethered ligands dispersed in fluid-phase phospholipid bilayers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Using support vector machines to improve elemental ion identification in macromolecular crystal structures

A method to automatically identify possible elemental ions in X-ray crystal structures has been extended to use support vector machine (SVM) classifiers trained on selected structures in the PDB, with significantly improved sensitivity over manually encoded heuristics. In the process of macromolecular model building, crystallographers must examine electron density for isolated atoms and differentiate sites containing structured solvent molecules from those containing elemental ions. This task requires specific knowledge of metal-binding chemistry and scattering properties and is prone to error. A method has previously been described to identify ions based on manually chosen criteria for a number of elements. Here, the use of support vector machines (SVMs) to automatically classify isolated atoms as either solvent or one of various ions is described. Two data sets of protein crystal structures, one containing manually curated structures deposited with anomalous diffraction data and another with automatically filtered, high-resolution structures, were constructed. On the manually curated data set, an SVM classifier was able to distinguish calcium from manganese, zinc, iron and nickel, as well as all five of these ions from water molecules, with a high degree of accuracy. Additionally, SVMs trained on the automatically curated set of high-resolution structures were able to successfully classify most common elemental ions in an independent validation test set. This method is readily extensible to other elemental ions and can also be used in conjunction with previous methods based on a priori expectations of the chemical environment and X-ray scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

CO 2 Hydrogenation over Oxide‐Supported PtCo Catalysts: The Role of the Oxide Support in Determining the Product Selectivity

Abstract By simply changing the oxide support, the selectivity of a metal–oxide catalysts can be tuned. For the CO 2 hydrogenation over PtCo bimetallic catalysts supported on different reducible oxides (CeO 2 , ZrO 2 , and TiO 2 ), replacing a TiO 2 support by CeO 2 or ZrO 2 selectively strengthens the binding of C,O‐bound and O‐bound species at the PtCo–oxide interface, leading to a different product selectivity. These results reveal mechanistic insights into how the catalytic performance of metal–oxide catalysts can be fine‐tuned.

Kattel, Shyam↗
DOE OSTI2016

CO 2 hydrogenation over oxide-supported PtCo catalysts: The role of the oxide support in determining the product selectivity

By simply changing the oxide support, the selectivity of a metal–oxide catalysts can be tuned. For the CO 2 hydrogenation over PtCo bimetallic catalysts supported on different reducible oxides (CeO 2 , ZrO 2 , and TiO 2 ), replacing a TiO 2 support by CeO 2 or ZrO 2 selectively strengthens the binding of C,O-bound and O-bound species at the PtCo–oxide interface, leading to a different product selectivity. Lastly, these results reveal mechanistic insights into how the catalytic performance of metal–oxide catalysts can be fine-tuned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations

This work is one of a series of articles by the Nanomaterial Data Curation Initiative. Other articles in this series discuss data curation workflows, data completeness and quality, curator responsibilities, and metadata. Many groups within the broad nanotechnology field are already developing data repositories and tools driven by their individual organizational goals. Integrating these data across disciplines, and with other non-nanotechnology resources, can support multiple objectives by reusing the same information, and can serve as the impetus for novel scientific discoveries through deeper data analyses. Based on the results of a community-based survey of organizations that maintain nanomaterial repositories, this article discusses current data integration practices in nanoinformatics and mature fields such as genomics, as well as nanotechnology-specific challenges impacting data integration. Recommendations for achieving integration of existing operational nanotechnology resources, as based on results from a community-wide survey, are presented herein. Nanotechnology-specific data integration challenges, if effectively resolved, can foster the application and validation of nanotechnology within and across disciplines.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Interactions of VO x Species with Amorphous TiO 2 Domains on ALD-Derived Alumina-Supported Materials

We report that alumina-supported VO x –TiO 2 materials are synthesized by atomic layer deposition (ALD) and characterized by diffuse reflectance UV–vis (DRUV–vis) spectroscopy, Raman spectroscopy, and density functional theory (DFT) calculations in order to identify the metal oxide structures present on the surface of the support. Preferential binding of VO x to TiO 2 domains is demonstrated by Raman spectroscopy studies and confirmed by DFT. Varying distributions of V–O–Ti, V–O–V, and V–O–Al bonds are present in the examined materials. The interactions of VO x and TiO 2 are elucidated further under a reducing, H 2 environment at elevated temperatures. An enhancement in reducibility of VOx species is expected and observed upon the modification of alumina with TiO 2 above monolayer coverages, but also when a single ALD cycle of TiO 2 is deposited following the deposition of VO x on the support. X-ray photoelectron spectroscopy (XPS) detects changes in the oxidation state of vanadium, but not titanium during reduction. Lastly, reversible migration and aggregation of V and Ti atoms is also detected upon heating in H 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Supported Platinum Nanoparticles Catalyzed Carbon–Carbon Bond Cleavage of Polyolefins: Role of the Oxide Support Acidity

Supported platinum nanoparticle catalysts are known to convert polyolefins to high-quality liquid hydrocarbons using hydrogen under relatively mild conditions. To date, few studies using platinum grafted onto various metal oxide (M x O y ) supports have been undertaken to understand the role of the acidity of the oxide support in the carbon-carbon bond cleavage of polyethylene under consistent catalytic conditions. Specifically, two Pt/M x O y catalysts (M x O y = SrTiO 3 and SiO 2 -Al 2 O 3 ; Al = 3.0 wt %, target Pt loading 2 wt % Pt similar to 1.5 nm), under identical catalytic polyethylene hydrogenolysis conditions (T = 300 degree celsius, P(H 2 ) = 170 psi, t = 24 h; M w = similar to 3,800 g/mol, M n = similar to 1,100 g/mol, D = 3.45, N branch/100C = 1.0), yielded a narrow distribution of hydrocarbons with molecular weights in the range of lubricants (M w = < 600 g/mol; M n < 400 g/mol; D = 1.5). While Pt/SrTiO 3 formed saturated hydrocarbons with negligible branching, Pt/SiO 2 -Al 2 O 3 formed partially unsaturated hydrocarbons (<1 mol % alkenes and similar to 4 mol % alkyl aromatics) with increased branch density (N branch/100C = 5.5). Further investigations suggest evidence for a competitive hydrocracking mechanism occurring alongside hydrogenolysis, stemming from the increased acidity of Pt/SiO 2 -Al 2 O 3 compared to Pt/SrTiO 3 . Additionally, the products of these polymer deconstruction reactions were found to be independent of the polyethylene feedstock, allowing the potential to upcycle polyethylenes with various properties into a value-added product.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Propanol Amination over Supported Nickel Catalysts: Reaction Mechanism and Role of the Support

Ni-supported hydroxyapatite catalyst (Ni/HAP) was characterized and evaluated for propanol amination to propylamine at 423 K. The reaction proceeds via dehydroamination, a process that involves sequential dehydrogenation, condensation, and hydrogenation. Kinetic and isotopic studies indicate that α-H abstraction from propoxide species limits the rate of the dehydrogenation step and hence the overall rate of reaction. The rate of propanol dehydrogenation depends on the composition of the support and on the concentration of Ni sites located at the interface between Ni nanoparticles and the support. Ni/HAP is an order of magnitude more active than Ni/SiO 2 and displays a higher selectivity toward the primary amine. In conclusion, the superior performance of Ni/HAP is attributed to the high density of basic sites on HAP, which are responsible for stabilizing alkoxide intermediates and suppressing the disproportionation and secondary amination of amines.

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

Engineering catalyst supports to stabilize PdO x two-dimensional rafts for water-tolerant methane oxidation

The treatment of emissions from natural gas engines is an important area of research since methane is a potent greenhouse gas. The benchmark catalysts, based on Pd, still face challenges such as water poisoning and long-term stability. In this work, we report an approach for catalyst synthesis that relies on the trapping of metal single atoms on the support surface, in thermally stable form, to modify the nature of further deposited metal/metal oxide. By anchoring Pt ions on a catalyst support we can tailor the morphology of the deposited phase. In particular, two-dimensional (2D) rafts of PdO x are formed, resulting in higher reaction rates and improved water tolerance during methane oxidation. The results show that modifying the support by trapping single atoms could provide an important addition to the toolkit of catalyst designers for controlling the nucleation and growth of metal and metal oxide clusters in heterogeneous catalysts.

2D raft↗
DOE OSTI2023

Workshop on Establishing and Operating a National Nuclear Security Support Centre Hypothetical Scenario: “Centralia Nuclear Security Support Centre Strategy Implementation Plan”

[This is part of a hypothetical scenario-based exercise for workshop participants, based on the fictitious country "Centralia."] In prior years, as a part of efforts to strengthen and better sustain nuclear security within the State, Centralia requested through the Integrated Nuclear Security Support Plan (INSSP) framework that the International Atomic Energy Agency (IAEA) conduct an expert mission on establishing and operating a national nuclear security support centre (NSSC). After the IAEA conducted the NSSC expert mission, members of the Centralia Committee on Nuclear Security (CNS) agreed to initiate the feasibility determination phase of establishing an NSSC, in line with the systematic process recommended by the IAEA. Centralia Nuclear Regulatory Authority (CNRA), as the designated lead organization for coordinating the feasibility determination process, prepared a Feasibility Report in collaboration with members of the CNS and based on input gathered among relevant national stakeholders. The report was presented to the National Security Advisor (NSA), who reviewed and approved the proposal for Centralia to proceed with establishing an NSSC. After Centralia moved into the planning phase for the Centralia Nuclear Security Support Centre (CNSSC), per REF, the primary stakeholders of the centre jointly developed this strategy implementation plan, which provides an outline of the organizational structure, needs analysis, programme objectives, financial and project management, risk management, and other key aspects of the centre. This document will be reviewed and updated as necessary on a semi-annual basis during the project implementation period of establishing CNSSC.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1976

Thermal support for scale support

The thermal design work completed for the Thermal Protection System (TPS) of the Space Shuttle System (TPS) of the space shuttle vehicle was documented. This work was divided into three phases, the first two of which reported in previous documents. About 22 separate tasks were completed in phase III, such as: hot gas facility (HGF) support, guarded tank support, shuttle external tank (ET) thermal design handbook support, etc.

Dean, W. G.↗
NASA NTRS1987

Independent Orbiter Assessment (IOA): Analysis of the life support and airlock support subsystems

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Life Support System (LSS) and Airlock Support System (ALSS). Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode. The LSS provides for the management of the supply water, collection of metabolic waste, management of waste water, smoke detection, and fire suppression. The ALSS provides water, oxygen, and electricity to support an extravehicular activity in the airlock.

Arbet, Jim↗