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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

High-resolution structure of the Influenza A virus PB2cap binding domain illuminates the changes induced by ligand binding

In the face of increasing drug resistance and the rapidly increasing necessity for practicality in clinical settings, drugs targeting different viral proteins are needed in order to control influenza A and B. A small molecule that tenaciously adheres to the PB2cap binding domain, part of the heterotrimeric RNA polymerase machinery of influenza A virus and influenza B virus , is a promising drug candidate. Understanding the anatomic behavior of PB2cap upon ligand binding will aid in the development of a more robust inhibitor. In this report, the anatomic behavior of the influenza A virus PB2cap domain is established by solving the crystal structure of native influenza A virus PB2cap at 1.52 Å resolution. By comparing it with the ligand-bound structure, the dissociation and rotation of the ligand-binding domain in PB2cap from the C-terminal domain is identified. This domain movement is present in many PB2cap structures, suggesting its functional relevance for polymerase activity.

Constantinides, Amanda (ORCID:000000016470606X)↗
DOE OSTI2014

Micromagnetic simulations of spin-wave normal modes and the spin-transfer-torque driven magnetization dynamics of a ferromagnetic cross

We studied spin-transfer-torque (STT) switching of a cross-shaped magnetic tunnel junction in a recent report [Roy et al., J. Appl. Phys. 113, 223904 (2013)]. In that structure, the free layer is designed to have four stable energy states using the shape anisotropy of a cross. STT switching showed different regions with increasing current density. Here, we employ the micromagnetic spectral mapping technique in an attempt to understand how the asymmetry of cross dimensions and spin polarization direction of the injected current affect the magnetization dynamics. We compute spatially averaged frequency-domain spectrum of the time-domain magnetization dynamics in the presence of the current-induced STT term. At low currents, the asymmetry of polarization direction and that of the arms are observed to cause a splitting of the excited frequency modes. Higher harmonics are also observed, presumably due to spin-wave wells caused by the regions of spatially non-uniform effective magnetic field. The results could be used towards designing a multi-bit-per-cell STT-based random access memory with an improved storage density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Heterogeneous Seeding of a Prion Structure by a Generic Amyloid Form of the Fungal Prion-forming Domain HET-s(218-289)

The fungal prion-forming domain HET-s(218–289) forms infectious amyloid fibrils at physiological pH that were shown by solid-state NMR to be assemblies of a two-rung β-solenoid structure. Under acidic conditions, HET-s(218–289) has been shown to form amyloid fibrils that have very low infectivity in vivo, but structural information about these fibrils has been very limited. We show by x-ray fiber diffraction that the HET-s(218–289) fibrils formed under acidic conditions have a stacked β-sheet architecture commonly found in short amyloidogenic peptides and denatured protein aggregates. At physiological pH, stacked β-sheet fibrils nucleate the formation of the infectious β-solenoid prions in a process of heterogeneous seeding, but do so with kinetic profiles distinct from those of spontaneous or homogeneous (seeded with infectious β-solenoid fibrils) fibrillization. Several serial passages of stacked β-sheet-seeded solutions lead to fibrillization kinetics similar to homogeneously seeded solutions. Our results directly show that structural mutation can occur between substantially different amyloid architectures, lending credence to the suggestion that the processes of strain adaptation and crossing species barriers are facilitated by structural mutation.

Wan, William↗
DOE OSTI2015

Structure of the human factor VIII C2 domain in complex with the 3E6 inhibitory antibody

Blood coagulation factor VIII is a glycoprotein cofactor that is essential for the intrinsic pathway of the blood coagulation cascade. Inhibitory antibodies arise either spontaneously or in response to therapeutic infusion of functional factor VIII into hemophilia A patients, many of which are specific to the factor VIII C2 domain. The immune response is largely parsed into “classical” and “non-classical” inhibitory antibodies, which bind to opposing faces cooperatively. In this study, the 2.61 Å resolution structure of the C2 domain in complex with the antigen-binding fragment of the 3E6 classical inhibitory antibody is reported. The binding interface is largely conserved when aligned with the previously determined structure of the C2 domain in complex with two antibodies simultaneously. Further inspection of the B factors for the C2 domain in various X-ray crystal structures indicates that 3E6 antibody binding decreases the thermal motion behavior of surface loops in the C2 domain on the opposing face, thereby suggesting that cooperative antibody binding is a dynamic effect. Furthermore, understanding the structural nature of the immune response to factor VIII following hemophilia A treatment will help lead to the development of better therapeutic reagents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Photoactivation mechanism of a carotenoid-based photoreceptor

Photoprotection is essential for efficient photosynthesis. Cyanobacteria have evolved a unique photoprotective mechanism mediated by a water-soluble carotenoid-based photoreceptor known as orange carotenoid protein (OCP). OCP undergoes large conformational changes in response to intense blue light, and the photoactivated OCP facilitates dissipation of excess energy via direct interaction with allophycocyanins at the phycobilisome core. However, the structural events leading up to the OCP photoactivation remain elusive at the molecular level. Here we present direct observations of light-induced structural changes in OCP captured by dynamic crystallography. Difference electron densities between the dark and illuminated states reveal widespread and concerted atomic motions that lead to altered protein–pigment interactions, displacement of secondary structures, and domain separation. Based on these crystallographic observations together with site-directed mutagenesis, we propose a molecular mechanism for OCP light perception, in which the photochemical property of a conjugated carbonyl group is exploited. We hypothesize that the OCP photoactivation starts with keto–enol tautomerization of the essential 4-keto group in the carotenoid, which disrupts the strong hydrogen bonds between the bent chromophore and the protein moiety. Subsequent structural changes trapped in the crystal lattice offer a high-resolution glimpse of the initial molecular events as OCP begins to transition from the orange-absorbing state to the active red-absorbing state.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A brief review on strain engineering of ferroelectric K x Na 1- x NbO 3 epitaxial thin films: Insights from phase-field simulations

Strains play a pivotal role in determining the phase equilibrium, domain configuration, and functional properties of the low-dimensional ferroelectrics. There is growing interest in the strain engineering of ferroelectric K x Na 1- x NbO 3 (KNN) epitaxial thin films, which exhibit excellent physical properties and promise as eco-friendly alternatives to lead-based ferroelectrics for microdevice applications. Further, advances have been made in understanding the phase equilibria and transitions, domains and domain walls, and their relations to the physical properties of KNN epitaxial thin films using a combination of experiments and theoretical modeling, particularly phase-field simulations. Here, we review recent progress in these aspects and showcase the phase-field method for establishing strain phase diagrams, elucidating the domain and domain wall structures at equilibrium, and predicting the structure–property relationships in ferroelectric KNN thin films. We also discuss challenges and opportunities to further advance our understanding of KNN thin films and potentially unlock new functionalities by leveraging phase-field simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Current-driven transverse domain wall oscillations in perpendicular spin-valve structures

Spin-transfer-driven oscillations of a transverse domain wall confined to a perpendicular spin-valve structure are investigated using a one-dimensional model. The stack consists of a polarizer, nonmagnetic spacer, soft free layer, and pinned magnetic layer. It is found that the domain-wall oscillation frequency is a nonmonotonic, highly asymmetrical function of applied electric current, showing a strong dependence on the current direction and the relative strengths of the interfacial and bulk spin-transfer torques. Micromagnetic analysis reveals that the surprising and atypical oscillator response is due to an interplay between the interfacial spin-transfer torque, the bulk spin-transfer torque, the exchange torque, and the damping torque. The underlying physical and material responses are examined, including the important role of the domain-wall twist. The competitions between the involved torques under different operating conditions suggest that the oscillator could serve as a model system to investigate magnetic and spintronic phenomena at the nanoscale. Finally, the observed current-dependent twisting of the free-layer magnetization about the axis of precession may further be found interesting for investigations of the interaction between spin-polarized current and chiral spin structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structure and two-metal mechanism of a eukaryal nick-sealing RNA ligase

ATP-dependent RNA ligases are agents of RNA repair that join 3'-OH and 5'-PO 4 RNA ends. Naegleria gruberi RNA ligase (NgrRnl) exemplifies a family of RNA nick-sealing enzymes found in bacteria, viruses, and eukarya. Crystal structures of NgrRnl at three discrete steps along the reaction pathway—covalent ligase-(lysyl-Nζ)–AMP•Mn 2+ intermediate; ligase•ATP•(Mn 2+ ) 2 Michaelis complex; and ligase•Mn 2+ complex—highlight a two-metal mechanism of nucleotidyl transfer, whereby ( i ) an enzyme-bound “catalytic” metal coordination complex lowers the p K a of the lysine nucleophile and stabilizes the transition state of the ATP α phosphate; and ( ii ) a second metal coordination complex bridges the β- and γ-phosphates. The NgrRnl N domain is a distinctively embellished oligonucleotide-binding (OB) fold that engages the γ-phosphate and associated metal complex and orients the pyrophosphate leaving group for in-line catalysis with stereochemical inversion at the AMP phosphate. The unique domain architecture of NgrRnl fortifies the theme that RNA ligases have evolved many times, and independently, by fusions of a shared nucleotidyltransferase domain to structurally diverse flanking modules. In conclusion, the mechanistic insights to lysine adenylylation gained from the NgrRnl structures are likely to apply broadly to the covalent nucleotidyltransferase superfamily of RNA ligases, DNA ligases, and RNA capping enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

BIM Interoperability Tool for Improving IFC-based Model Data Exchange Between Architectural Design and Structural Analysis for Linear Piping Components

There is a growing need in the AEC industry for the digitalization of model-based data exchange in BIM workflows. However, users continue to face difficulties exchanging data between BIM-based computer-aided design (CAD) and computer-aided engineering (CAE) software, even with the open, non-proprietary data exchange format called Industry Foundation Classes (IFC). Proposed solutions in academic research focus primarily on building systems, with comparatively little attention to piping models. Therefore, this paper introduces an interoperability tool for enabling piping model data exchange between architectural and structural analysis domains. The tool is tested using a piping model created in Autodesk Revit and shows marked improvement for IFC-based CAD-to-CAE interoperability over existing practice.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2015

Variable-Domain Displacement Transfer Functions for Converting Surface Strains into Deflections for Structural Deformed Shape Predictions

Variable-Domain Displacement Transfer Functions were formulated for shape predictions of complex wing structures, for which surface strain-sensing stations must be properly distributed to avoid jointed junctures, and must be increased in the high strain gradient region. Each embedded beam (depth-wise cross section of structure along a surface strain-sensing line) was discretized into small variable domains. Thus, the surface strain distribution can be described with a piecewise linear or a piecewise nonlinear function. Through discretization, the embedded beam curvature equation can be piece-wisely integrated to obtain the Variable-Domain Displacement Transfer Functions (for each embedded beam), which are expressed in terms of geometrical parameters of the embedded beam and the surface strains along the strain-sensing line. By inputting the surface strain data into the Displacement Transfer Functions, slopes and deflections along each embedded beam can be calculated for mapping out overall structural deformed shapes. A long tapered cantilever tubular beam was chosen for shape prediction analysis. The input surface strains were analytically generated from finite-element analysis. The shape prediction accuracies of the Variable- Domain Displacement Transfer Functions were then determined in light of the finite-element generated slopes and deflections, and were fofound to be comparable to the accuracies of the constant-domain Displacement Transfer Functions

displacement transfer functions↗
DOE OSTI2025

Quantitative surface studies of moiré intercalated Pb structures under Gr/SiC

Quantitative growth studies using surface diffraction and scanning tunneling microscopy are carried out to determine the intercalation conditions for Pb under Gr/SiC, with initial phase a mixture of buffer-layer and single-layer graphene. Intercalation is a kinetically complex, multistage process with intercalated Pb moving between different subsurface locations with annealing, eventually to the location of higher stability. The transfer is determined by monitoring the difference of a given spot intensity from its clean value, as a function of growth parameters. In addition, a broad, low-intensity (10×10) gr moiré phase is observed exclusively originating from intercalated Pb. Well-defined growth conditions are identified for the moiré spot to be observed reversibly. The (10×10) gr phase follows changes of the Pb(10) spot during growth and annealing experiments, instead of changes of the other Gr/SiC spots indicating preferred nucleation of Pb islands on the (10×10) gr domains. These structural results are discussed in connection to different models proposed for the (10×10) gr supercell and the subsurface Pb coverage. In conclusion, mass transport of subsurface Pb is unusually high, possibly because of the very high compression of the intercalated Pb, when compared to metallic Pb(111).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Diverse oligomeric states of CEACAM IgV domains

Carcinoembryonic antigen-related cell adhesion molecules (CEACAMs) comprise a large family of cell surface adhesion molecules that bind to themselves and other family members to carry out numerous cellular functions, including proliferation, signaling, differentiation, tumor suppression, and survival. They also play diverse and significant roles in immunity and infection. The formation of CEACAM oligomers is caused predominantly by interactions between their N-terminal IgV domains. Although X-ray crystal structures of CEACAM IgV domain homodimers have been described, how CEACAMs form heterodimers or remain monomers is poorly understood. To address this key aspect of CEACAM function, we determined in this paper the crystal structures of IgV domains that form a homodimeric CEACAM6 complex, monomeric CEACAM8, and a heterodimeric CEACAM6–CEACAM8 complex. To confirm and quantify these interactions in solution, we used analytical ultracentrifugation to measure the dimerization constants of CEACAM homodimers and isothermal titration calorimetry to determine the thermodynamic parameters and binding affinities of CEACAM heterodimers. We found the CEACAM6–CEACAM8 heterodimeric state to be substantially favored energetically relative to the CEACAM6 homodimer. Finally, our data provide a molecular basis for the adoption of the diverse oligomeric states known to exist for CEACAMs and suggest ways in which CEACAM6 and CEACAM8 regulate the biological functions of one another, as well as of additional CEACAMs with which they interact, both in cis and in trans.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1978

Uniform rotating field network structure to efficiently package a magnetic bubble domain memory

A unique and compact open coil rotating magnetic field network structure to efficiently package an array of bubble domain devices is disclosed. The field network has a configuration which effectively enables selected bubble domain devices from the array to be driven in a vertical magnetic field and in an independent and uniform horizontal rotating magnetic field. The field network is suitably adapted to minimize undesirable inductance effects, improve capabilities of heat dissipation, and facilitate repair or replacement of a bubble device.

Wolfshagen, Ronald G.↗
DOE OSTI2023

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point.[1] Among a number of candidate materials, AlxGa1-xN is the strongest, having bipolar dopability, thermal and chemical stability, an ultra-wide bandgap, and demonstrated experimental feasibility. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. [1] Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. [2,3,4] In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees Celsius. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
NASA NTRS1993

Fast structural design and analysis via hybrid domain decomposition on massively parallel processors

A hybrid domain decomposition framework for static, transient and eigen finite element analyses of structural mechanics problems is presented. Its basic ingredients include physical substructuring and /or automatic mesh partitioning, mapping algorithms, 'gluing' approximations for fast design modifications and evaluations, and fast direct and preconditioned iterative solvers for local and interface subproblems. The overall methodology is illustrated with the structural design of a solar viewing payload that is scheduled to fly in March 1993. This payload has been entirely designed and validated by a group of undergraduate students at the University of Colorado using the proposed hybrid domain decomposition approach on a massively parallel processor. Performance results are reported on the CRAY Y-MP/8 and the iPSC-860/64 Touchstone systems, which represent both extreme parallel architectures. The hybrid domain decomposition methodology is shown to outperform leading solution algorithms and to exhibit an excellent parallel scalability.

Farhat, Charbel↗
DOE OSTI2013

The structure of XIAP BIR2: understanding the selectivity of the BIR domains

The high-resolution crystal structures of apo and peptide-bound XIAP BIR2 are presented and compared with BIR3 structures to understand their selectivity. This crystal system can be used to determine the structures of BIR2–inhibitor complexes. XIAP, a member of the inhibitor of apoptosis family of proteins, is a critical regulator of apoptosis. Inhibition of the BIR domain–caspase interaction is a promising approach towards treating cancer. Previous work has been directed towards inhibiting the BIR3–caspase-9 interaction, which blocks the intrinsic apoptotic pathway; selectively inhibiting the BIR2–caspase-3 interaction would also block the extrinsic pathway. The BIR2 domain of XIAP has successfully been crystallized; peptides and small-molecule inhibitors can be soaked into these crystals, which diffract to high resolution. Here, the BIR2 apo crystal structure and the structures of five BIR2–tetrapeptide complexes are described. The structural flexibility observed on comparing these structures, along with a comparison with XIAP BIR3, affords an understanding of the structural elements that drive selectivity between BIR2 and BIR3 and which can be used to design BIR2-selective inhibitors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi 2.1 Sr 1.9 CaCu 2.0 O 8+y superconductor

Strong variations in superconducting critical temperatures in different families of the cuprate perovskites, even with similar hole doping in their copper-oxygen planes, suggest the importance of lattice modulation effects. The one-dimensional incommensurate lattice modulation (ILM) of Bi 2 Sr 2 CaCu 2 O 8+y , with the average atomic positions perturbed beyond the unit cell6, offer s an ideal test ground for studying the interplay between superconductivity and the long-range incommensurate lattice fluctuations. Here we report Scanning nano X-ray Diffraction (SnXRD) imaging of incommensurate lattice modulations in Bi 2 Sr 2 CaCu 2 O 8+y Van der Waals heterostructures of thicknesses down to two-unit cells. Using SnXRD, we probe that the long-range and short-range incommensurate lattice modulations in bulk sample surface with spatial resolution below 100 nm. We find that puddle-like domains of ILM of size uniformly evolving with dimensionality. In the 2-unit cell thin sample, it is observed that the wavevectors of the long- and short-range orders become anticorrelated with emerging spatial patterns having a directional gradient. The emerging patterns, originated by tiny tuning of lattice strain, induce static mesoscopic charge density waves. Finally, our findings thus demonstrate that the strain can be used to tune and control the electromagnetic properties of two-dimensional high-temperature superconductors.

36 MATERIALS SCIENCE↗