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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
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 OSTI2023

Temporal and spatial resolution of distal protein motions that activate hydrogen tunneling in soybean lipoxygenase

The enzyme soybean lipoxygenase (SLO) provides a prototype for deep tunneling mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray studies with extended hydrogen–deuterium exchange experiments to define a catalytically-linked, radiating cone of aliphatic side chains that connects an active site iron center of SLO to the protein–solvent interface. Employing eight variants of SLO that have been appended with a fluorescent probe at the identified surface loop, nanosecond fluorescence Stokes shifts have been measured. We report a remarkable identity of the energies of activation ( E a ) for the Stokes shifts decay rates and the millisecond C–H bond cleavage step that is restricted to side chain mutants within an identified thermal network. These findings implicate a direct coupling of distal protein motions surrounding the exposed fluorescent probe to active site motions controlling catalysis. While the role of dynamics in enzyme function has been predominantly attributed to a distributed protein conformational landscape, the presented data implicate a thermally initiated, cooperative protein reorganization that occurs on a timescale faster than nanosecond and represents the enthalpic barrier to the reaction of SLO.

Science & Technology - Other Topics↗
NASA NTRS1975

Contamination control in hybrid microelectronic modules. Part 2: Selection and evaluation of coating materials

The selection, test, and evaluation of organic coating materials for contamination control in hybrid circuits is reported. The coatings were evaluated to determine their suitability for use as a conformal coating over the hybrid microcircuit (including chips and wire bonds) inside a hermetically sealed package. Evaluations included ease of coating application and repair and effect on thin film and thick film resistors, beam leads, wire bonds, transistor chips, and capacitor chips. The coatings were also tested for such properties as insulation resistance, voltage breakdown strength, and capability of immobilizing loose particles inside the packages. The selected coatings were found to be electrically, mechanically, and chemically compatible with all components and materials normally used in hybrid microcircuits.

Himmel, R. P.↗
NASA NTRS1976

A Landsat Digital Image Rectification System

DIRS is a Digital Image Rectification System for the geometric correction of Landsat Multispectral Scanner digital image data. DIRS removes spatial distortions from the data and brings it into conformance with the Universal Transverse Mercator (UTM) map projection. Scene data in the form of landmarks or Ground Control Points (GCPs) are used to drive the geometric correction algorithms. The system offers extensive capabilities for 'shade printing' to aid in the determination of GCPs. Affine, two dimensional least squares polynominal and spacecraft attitude modeling techniques for geometric mapping are provided. Entire scenes or selected quadralaterals may be rectified. Resampling through nearest neighbor or cubic convolution at user designated intervals is available. The output products are in the form of digital tape in band interleaved, single band or CCT format in a rotated UTM projection. The system was designed and implemented on large scale IBM 360 computers with at least 300-500K bytes of memory for user application programs and five nine track tapes plus direct access storage.

Van Wie, P.↗
NASA NTRS1995

Algorithms for high aspect ratio oriented triangulations

Grid generation plays an integral part in the solution of computational fluid dynamics problems for aerodynamics applications. A major difficulty with standard structured grid generation, which produces quadrilateral (or hexahedral) elements with implicit connectivity, has been the requirement for a great deal of human intervention in developing grids around complex configurations. This has led to investigations into unstructured grids with explicit connectivities, which are primarily composed of triangular (or tetrahedral) elements, although other subdivisions of convex cells may be used. The existence of large gradients in the solution of aerodynamic problems may be exploited to reduce the computational effort by using high aspect ratio elements in high gradient regions. However, the heuristic approaches currently in use do not adequately address this need for high aspect ratio unstructured grids. High aspect ratio triangulations very often produce the large angles that are to be avoided. Point generation techniques based on contour or front generation are judged to be the most promising in terms of being able to handle complicated multiple body objects, with this technique lending itself well to adaptivity. The eventual goal encompasses several phases: first, a partitioning phase, in which the Voronoi diagram of a set of points and line segments (the input set) will be generated to partition the input domain; second, a contour generation phase in which body-conforming contours are used to subdivide the partition further as well as introduce the foundation for aspect ratio control, and; third, a Steiner triangulation phase in which points are added to the partition to enable triangulation while controlling angle bounds and aspect ratio. This provides a combination of the advancing front/contour techniques and refinement. By using a front, aspect ratio can be better controlled. By using refinement, bounds on angles can be maintained, while attempting to minimize the number of Steiner points.

Posenau, Mary-Anne K.↗
NASA NTRS2003

Purification process for vertically aligned carbon nanofibers

Individual, free-standing, vertically aligned multiwall carbon nanotubes or nanofibers are ideal for sensor and electrode applications. Our plasma-enhanced chemical vapor deposition techniques for producing free-standing and vertically aligned carbon nanofibers use catalyst particles at the tip of the fiber. Here we present a simple purification process for the removal of iron catalyst particles at the tip of vertically aligned carbon nanofibers derived by plasma-enhanced chemical vapor deposition. The first step involves thermal oxidation in air, at temperatures of 200-400 degrees C, resulting in the physical swelling of the iron particles from the formation of iron oxide. Subsequently, the complete removal of the iron oxide particles is achieved with diluted acid (12% HCl). The purification process appears to be very efficient at removing all of the iron catalyst particles. Electron microscopy images and Raman spectroscopy data indicate that the purification process does not damage the graphitic structure of the nanotubes.

Nanotechnology/methods↗
NASA NTRS2012

Optimal Topology and Experimental Evaluation of Piezoelectric Materials for Actively Shunted General Electric Polymer Matrix Fiber Composite Blades

NASA Glenn Research Center, in collaboration with GE Aviation, has begun the development of a smart adaptive structure system with piezoelectric (PE) transducers to improve composite fan blade damping at resonances. Traditional resonant damping approaches may not be realistic for rotating frame applications such as engine blades. The limited space in which the blades reside in the engine makes it impossible to accommodate the circuit size required to implement passive resonant damping. Thus, a novel digital shunt scheme has been developed to replace the conventional electric passive shunt circuits. The digital shunt dissipates strain energy through the load resistor on a power amplifier. General Electric (GE) designed and fabricated a variety of polymer matrix fiber composite (PMFC) test specimens. Investigating the optimal topology of PE sensors and actuators for each test specimen has revealed the best PE transducer location for each target mode. Also a variety of flexible patches, which can conform to the blade surface, have been tested to identify the best performing PE patch. The active damping control achieved significant performance at target modes. This work has been highlighted by successful spin testing up to 5000 rpm of subscale GEnx composite blades in Glenn s Dynamic Spin Rig.

Choi, Benjamin B.↗
NASA NTRS2013

Simple Sensitivity Analysis for Orion GNC

The performance of Orion flight software, especially its GNC software, is being analyzed by running Monte Carlo simulations of Orion spacecraft flights. The simulated performance is analyzed for conformance with flight requirements, expressed as performance constraints. Flight requirements include guidance (e.g. touchdown distance from target) and control (e.g., control saturation) as well as performance (e.g., heat load constraints). The Monte Carlo simulations disperse hundreds of simulation input variables, for everything from mass properties to date of launch.We describe in this paper a sensitivity analysis tool (Critical Factors Tool or CFT) developed to find the input variables or pairs of variables which by themselves significantly influence satisfaction of requirements or significantly affect key performance metrics (e.g., touchdown distance from target). Knowing these factors can inform robustness analysis, can inform where engineering resources are most needed, and could even affect operations. The contributions of this paper include the introduction of novel sensitivity measures, such as estimating success probability, and a technique for determining whether pairs of factors are interacting dependently or independently. The tool found that input variables such as moments, mass, thrust dispersions, and date of launch were found to be significant factors for success of various requirements. Examples are shown in this paper as well as a summary and physics discussion of EFT-1 driving factors that the tool found.

Monte Carlo Simulation↗
NASA NTRS2020

Credible practice of modeling and simulation in healthcare: ten rules from a multidisciplinary perspective

The complexities of modern biomedicine are rapidly increasing. Thus, modeling and simulation have become increasingly important as a strategy to understand and predict the trajectory of pathophysiology, disease genesis, and disease spread in support of clinical and policy decisions. In such cases, inappropriate or ill-placed trust in the model and simulation outcomes may result in negative outcomes, and hence illustrate the need to formalize the execution and communication of modeling and simulation practices. Although verification and validation have been generally accepted as significant components of a model’s credibility, they cannot be assumed to equate to a holistic credible practice, which includes activities that can impact comprehension and in-depth examination inherent in the devel-opment and reuse of the models. For the past several years, the Committee on Credible Practice of Modeling and Simulation in Healthcare, an interdisciplinary group seeded from a U.S. interagency initiative, has worked to codify best practices. Here, we provide Ten Rules for credible practice of modeling and simulation in healthcare developed from a comparative analysis by the Committee’s multidisciplinary membership, followed by a large stakeholder com-munity survey. These rules establish a unified conceptual framework for modeling and simulation design, implementation, evaluation, dissemination and usage across the modeling and simulation life-cycle. While biomedical science and clinical care domains have somewhat different requirements and expectations for credible practice, our study converged on rules that would be useful across a broad swath of model types. In brief, the rules are: (1) Define context clearly. (2) Use contextually appropriate data. (3) Evaluate within context. (4) List limitations explicitly. (5) Use version control. (6) Document appropriately. (7) Disseminate broadly. (8) Get independent reviews. (9) Test competing imple-mentations. (10) Conform to standards. Although some of these are common sense guidelines, we have found that many are often missed or misconstrued, even by seasoned practitioners. Computational models are already widely used in basic science to generate new biomedical knowledge. As they penetrate clinical care and healthcare policy, contributing to personalized and precision medicine, clinical safety will require established guidelines for the credible practice of modeling and simulation in healthcare.

Credibility↗
NASA NTRS1994

Control theory based airfoil design using the Euler equations

This paper describes the implementation of optimization techniques based on control theory for airfoil design. In our previous work it was shown that control theory could be employed to devise effective optimization procedures for two-dimensional profiles by using the potential flow equation with either a conformal mapping or a general coordinate system. The goal of our present work is to extend the development to treat the Euler equations in two-dimensions by procedures that can readily be generalized to treat complex shapes in three-dimensions. Therefore, we have developed methods which can address airfoil design through either an analytic mapping or an arbitrary grid perturbation method applied to a finite volume discretization of the Euler equations. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented for both the inverse problem and drag minimization problem.

Jameson, Antony↗
NASA NTRS2005

In Situ Fabrication Technologies

A manufacturing system is described that is internal to controlled cabin environments which will produce functional parts to net shape with sufficient tolerance, strength and integrity to meet application specific needs such as CEV ECLS components, robotic arm or rover components, EVA suit items, unforeseen tools, conformal repair patches, and habitat fittings among others. Except for start-up and shut-down, fabrication will be automatic without crew intervention under nominal scenarios. Off-nominal scenarios may require crew and/or Earth control intervention. System will have the ability to fabricate using both provisioned feedstock materials and feedstock refined from in situ regolith.

Rolin, Terry D.↗
DOE OSTI2021

Differences in the dynamics of the tandem-SH2 modules of the Syk and ZAP-70 tyrosine kinases

The catalytic activity of Syk-family tyrosine kinases is regulated by a tandem Src homology 2 module (tSH2 module). In the autoinhibited state, this module adopts a conformation that stabilizes an inactive conformation of the kinase domain. The binding of the tSH2 module to phosphorylated immunoreceptor tyrosine-based activation motifs necessitates a conformational change, thereby relieving kinase inhibition and promoting activation. We determined the crystal structure of the isolated tSH2 module of Syk and find, in contrast to ZAP-70, that its conformation more closely resembles that of the peptide-bound state, rather than the autoinhibited state. Hydrogen–deuterium exchange by mass spectrometry, as well as molecular dynamics simulations, reveal that the dynamics of the tSH2 modules of Syk and ZAP-70 differ, with most of these differences occurring in the C-terminal SH2 domain. Our data suggest that the conformational landscapes of the tSH2 modules in Syk and ZAP-70 have been tuned differently, such that the autoinhibited conformation of the Syk tSH2 module is less stable. This feature of Syk likely contributes to its ability to more readily escape autoinhibition when compared to ZAP-70, consistent with tighter control of downstream signaling pathways in T cells.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2018

CLAS-ACT: Conformal, Lightweight Antennas for Aeronautical Communications Technology

The growing demand for Unmanned Aerial Vehicles (UAVs) and operating them beyond the line of sight (BLOS) has resulted in an increased interest in using existing satellite communication capabilities for command, control, and telemetry (CC&T). As the user base in this allocated portion of the spectrum expands, there is an increased potential for interference with existing terrestrial fixed-point communication systems. As secondary users, UAVs must seek out new solutions to avoid interfering with these existing ground sites while maintaining good links with satellite constellations. In this presentation, a novel lightweight conformal phased array antenna currently under development is presented that can use null steering and/or beam shaping to avoid ground interference while simultaneously providing strong satellite microwave links for communications. The reduced weight of this design and ability to integrate into the fuselage of smaller UAV platforms will also be discussed as a potential solution to provide BLOS operation via spectrum sharing for an expanding user base.

Meador, Mary Ann↗
NASA NTRS1995

Elliptic surface grid generation on minimal and parmetrized surfaces

An elliptic grid generation method is presented which generates excellent boundary conforming grids in domains in 2D physical space. The method is based on the composition of an algebraic and elliptic transformation. The composite mapping obeys the familiar Poisson grid generation system with control functions specified by the algebraic transformation. New expressions are given for the control functions. Grid orthogonality at the boundary is achieved by modification of the algebraic transformation. It is shown that grid generation on a minimal surface in 3D physical space is in fact equivalent to grid generation in a domain in 2D physical space. A second elliptic grid generation method is presented which generates excellent boundary conforming grids on smooth surfaces. It is assumed that the surfaces are parametrized and that the grid only depends on the shape of the surface and is independent of the parametrization. Concerning surface modeling, it is shown that bicubic Hermite interpolation is an excellent method to generate a smooth surface which is passing through a given discrete set of control points. In contrast to bicubic spline interpolation, there is extra freedom to model the tangent and twist vectors such that spurious oscillations are prevented.

Spekreijse, S. P.↗
DOE OSTI2023

Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations

Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Architecture-Dependent Thin Film Self-Assembly of Star Polystyrene-poly(2-vinylpyridine) Block Copolymers

Controlling the orientation of nanostructured block copolymer (BCP) thin films is essential for their use in templating, transport, and pattern transfer. Conventional efforts mainly focus on adjusting enthalpic interactions between the blocks and interfaces, while entropic contributions are often overlooked. Here, we show that the morphology of BCP thin films can be precisely tuned by the architectural design of star BCPs. Specifically, we synthesized multiarm star BCPs with a polystyrene (PS) core and poly(2-vinylpyridine) (P2VP) corona, which exhibits a lamellar microdomain morphology. The entropic penalty associated with a parallel orientation of the microdomains to the substrate is controlled by varying the number of arms comprising the star BCPs, from 2-arms (triblock) to 3-arms and 4-arms. We systematically investigated the thin film morphology at different depths using grazing incidence small-angle X-ray and neutron scattering (GISAXS and GISANS), atomic force microscopy (AFM), water contact angle (WCA), and interference microscopy. The results show that 2-arm star BCPs show a parallel orientation, the 3-arm star BCPs form a uniform PS film at the air surface with a vertical orientation of the microdomains underneath, and the 4-arm star BCPs exhibit a parallel microdomain orientation at the air surface with mixed parallel and perpendicular microdomain orientation in the bulk. Additionally, we found that the inclination angle of microdomains at the edges of islands and holes, resulting from the incommensurability between film thickness and the characteristic period of the microdomain morphology, increases with a higher number of arms. This suggests a greater grain boundary tilt angle in the microdomains of star-shaped block copolymers (BCPs). When silicon substrates were modified with PS homopolymer, the selective interaction between substrate and core blocks promotes a parallel orientation for the 4-arm star BCPs. In conclusion, this work shows that control of arm number in star BCPs affords diverse BCP thin film morphologies, offering insights into the star BCP conformations in thin films across different depths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cryo-EM structure of transmembrane AAA+ protease FtsH in the ADP state

Abstract AAA+ proteases regulate numerous physiological and cellular processes through tightly regulated proteolytic cleavage of protein substrates driven by ATP hydrolysis. FtsH is the only known family of membrane-anchored AAA+ proteases essential for membrane protein quality control. Although a spiral staircase rotation mechanism for substrate translocation across the FtsH pore has been proposed, the detailed conformational changes among various states have not been clear due to absence of FtsH structures in these states. We report here the cryo-EM structure for Thermotoga maritima FtsH ( Tm FtsH) in a fully ADP-bound symmetric state. Comparisons of the ADP-state structure with its apo-state and a substrate-engaged yeast YME1 structure show conformational changes in the ATPase domains, rather than the protease domains. A reconstruction of the full-length Tm FtsH provides structural insights for the dynamic transmembrane and the periplasmic domains. Our structural analyses expand the understanding of conformational switches between different nucleotide states in ATP hydrolysis by FtsH.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structural basis of differential gene expression at eQTLs loci from high-resolution ensemble models of 3D single-cell chromatin conformations

Abstract Motivation Techniques such as high-throughput chromosome conformation capture (Hi-C) have provided a wealth of information on nucleus organization and genome important for understanding gene expression regulation. Genome-Wide Association Studies have identified numerous loci associated with complex traits. Expression quantitative trait loci (eQTL) studies have further linked the genetic variants to alteration in expression levels of associated target genes across individuals. However, the functional roles of many eQTLs in noncoding regions remain unclear. Current joint analyses of Hi-C and eQTLs data lack advanced computational tools, limiting what can be learned from these data. Results We developed a computational method for simultaneous analysis of Hi-C and eQTL data, capable of identifying a small set of nonrandom interactions from all Hi-C interactions. Using these nonrandom interactions, we reconstructed large ensembles (×105) of high-resolution single-cell 3D chromatin conformations with thorough sampling, accurately replicating Hi-C measurements. Our results revealed many-body interactions in chromatin conformation at the single-cell level within eQTL loci, providing a detailed view of how 3D chromatin structures form the physical foundation for gene regulation, including how genetic variants of eQTLs affect the expression of associated eGenes. Furthermore, our method can deconvolve chromatin heterogeneity and investigate the spatial associations of eQTLs and eGenes at subpopulation level, revealing their regulatory impacts on gene expression. Together, ensemble modeling of thoroughly sampled single-cell chromatin conformations combined with eQTL data, helps decipher how 3D chromatin structures provide the physical basis for gene regulation, expression control, and aid in understanding the overall structure-function relationships of genome organization. Availability and implementation It is available at https://github.com/uic-liang-lab/3DChromFolding-eQTL-Loci.

Du, Lin (ORCID:0009000289869812)↗