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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Topologically trivial gap-filling in superconducting Fe(Se,Te) by one-dimensional defects

Abstract Structural distortions and imperfections are a crucial aspect of materials science, on the macroscopic scale providing strength, but also enhancing corrosion and reducing electrical and thermal conductivity. At the nanometre scale, multi-atom imperfections, such as atomic chains and crystalline domain walls have conversely been proposed as a route to topological superconductivity, whose most prominent characteristic is the emergence of Majorana Fermions that can be used for error-free quantum computing. Here, we shed more light on the nature of purported domain walls in Fe(Se,Te) that may host 1D dispersing Majorana modes. We show that the displacement shift of the atomic lattice at these line-defects results from sub-surface impurities that warp the topmost layer(s). Using the electric field between the tip and sample, we manage to reposition the sub-surface impurities, directly visualizing the displacement shift and the underlying defect-free lattice. These results, combined with observations of a completely different type of 1D defect where superconductivity remains fully gapped, highlight the topologically trivial nature of 1D defects in Fe(Se,Te).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

Plant chimeric Ca2+/Calmodulin-dependent protein kinase. Role of the neural visinin-like domain in regulating autophosphorylation and calmodulin affinity

Chimeric Ca(2+)/calmodulin-dependent protein kinase (CCaMK) is characterized by a serine-threonine kinase domain, an autoinhibitory domain, a calmodulin-binding domain and a neural visinin-like domain with three EF-hands. The neural visinin-like Ca(2+)-binding domain at the C-terminal end of the CaM-binding domain makes CCaMK unique among all the known calmodulin-dependent kinases. Biological functions of the plant visinin-like proteins or visinin-like domains in plant proteins are not well known. Using EF-hand deletions in the visinin-like domain, we found that the visinin-like domain regulated Ca(2+)-stimulated autophosphorylation of CCaMK. To investigate the effects of Ca(2+)-stimulated autophosphorylation on the interaction with calmodulin, the equilibrium binding constants of CCaMK were measured by fluorescence emission anisotropy using dansylated calmodulin. Binding was 8-fold tighter after Ca(2+)-stimulated autophosphorylation. This shift in affinity did not occur in CCaMK deletion mutants lacking Ca(2+)-stimulated autophosphorylation. A variable calmodulin affinity regulated by Ca(2+)-stimulated autophosphorylation mediated through the visinin-like domain is a new regulatory mechanism for CCaMK activation and calmodulin-dependent protein kinases. Our experiments demonstrate the existence of two functional molecular switches in a protein kinase regulating the kinase activity, namely a visinin-like domain acting as a Ca(2+)-triggered switch and a CaM-binding domain acting as an autophosphorylation-triggered molecular switch.

NASA Discipline Plant Biology↗
DOE OSTI2025

Raman spectroscopy of neutron irradiated silicon carbide

The effects of neutron irradiation on microstructural evolution and the resultant changes in physical and mechanical properties are of critical importance for the development of silicon carbide (SiC) materials for nuclear applications. This study neutron-irradiated βSiC under a wide range of conditions at temperatures between 235 and 750°C and neutron doses of 0.01–11.8 displacements per atom, and then evaluated the effects on the SiC structure using Raman spectroscopy. The SiC optical phonon lines were shifted to lower wavenumbers by irradiation. Correlations were found among the wavenumber of the longitudinal optical phonon line, irradiation-induced swelling, and irradiation temperature. The peak shift also correlated indirectly with decreasing thermal conductivity of irradiated SiC. The irradiation-induced peak shift is explained by combinations of lattice strain, reduction of the elastic modulus, and other factors including decreasing coherent domain size. These findings bridge irradiation-induced microstructural changes and property changes and illustrate how Raman spectroscopy is a useful tool for nondestructively assessing irradiated SiC materials for nuclear applications.

Koyanagi, T.↗
NASA NTRS1973

Investigation of chemical vapor deposition of garnet films for bubble domain memories

The important process parameters and control required to grow reproducible device quality ferrimagnetic films by chemical vapor deposition (CVD) were studied. The investigation of the critical parameters in the CVD growth process led to the conclusion that the required reproducibility of film properties cannot be achieved with individually controlled separate metal halide sources. Therefore, the CVD growth effort was directed toward replacement of the halide sources with metallic sources with the ultimate goal being the reproducible growth of complex garnet compositions utilizing a single metal alloy source. The characterization of the YGdGaIG films showed that certain characteristics of this material, primarily the low domain wall energy and the large temperature sensitivity, severely limited its potential as a useful material for bubble domain devices. Consequently, at the time of the change from halide to metallic sources, the target film compositions were shifted to more useful materials such as YGdTmGaIG, YEuGaIG and YSmGaIG.

Besser, P. J.↗
NASA NTRS2000

A pollen-specific novel calmodulin-binding protein with tetratricopeptide repeats

Calcium is essential for pollen germination and pollen tube growth. A large body of information has established a link between elevation of cytosolic Ca(2+) at the pollen tube tip and its growth. Since the action of Ca(2+) is primarily mediated by Ca(2+)-binding proteins such as calmodulin (CaM), identification of CaM-binding proteins in pollen should provide insights into the mechanisms by which Ca(2+) regulates pollen germination and tube growth. In this study, a CaM-binding protein from maize pollen (maize pollen calmodulin-binding protein, MPCBP) was isolated in a protein-protein interaction-based screening using (35)S-labeled CaM as a probe. MPCBP has a molecular mass of about 72 kDa and contains three tetratricopeptide repeats (TPR) suggesting that it is a member of the TPR family of proteins. MPCBP protein shares a high sequence identity with two hypothetical TPR-containing proteins from Arabidopsis. Using gel overlay assays and CaM-Sepharose binding, we show that the bacterially expressed MPCBP binds to bovine CaM and three CaM isoforms from Arabidopsis in a Ca(2+)-dependent manner. To map the CaM-binding domain several truncated versions of the MPCBP were expressed in bacteria and tested for their ability to bind CaM. Based on these studies, the CaM-binding domain was mapped to an 18-amino acid stretch between the first and second TPR regions. Gel and fluorescence shift assays performed with CaM and a CaM-binding synthetic peptide further confirmed MPCBP binding to CaM. Western, Northern, and reverse transcriptase-polymerase chain reaction analysis have shown that MPCBP expression is specific to pollen. MPCBP was detected in both soluble and microsomal proteins. Immunoblots showed the presence of MPCBP in mature and germinating pollen. Pollen-specific expression of MPCBP, its CaM-binding properties, and the presence of TPR motifs suggest a role for this protein in Ca(2+)-regulated events during pollen germination and growth.

NASA Discipline Plant Biology↗
DOE OSTI2021

Domaine-Specific Runtime to Orchestrate Computation on Heterogeneous Platforms

Task-based runtime systems in the past have sought to exploit inherent asynchronicity in the application execution to reduce overall runtime. In the last decade focus shifted to supporting the heterogeneity that is increasingly prevalent in high-performance computing systems. However, existing task-based runtime systems, being general, come with a challenging set of issues such as the complexity of abstractions and overheads. And they still leave much of the burden of exposing the parallelism on the application developers who also have to fit their applications to the runtime systems’ interfaces. In this paper we take a different approach for applications to target heterogeneous systems through domain-specific run-times. Our design aspires to leverage the domain-specific knowledge of a focused class of scientific simulations to pragmatically orchestrate computations in the simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Light-induced transitions of polar state and domain morphology of photoferroelectric nanoparticles

Using the Landau-Ginzburg-Devonshire approach, we study light-induced phase transitions, evolution of polar state and domain morphology in photo-ferroelectric nanoparticles (NPs). Light exposure increases the free carrier density near the NP surface and may in turn induce phase transitions from the nonpolar paraelectric to the polar ferroelectric phase. Using the uniaxial photo-ferroelectric Sn 2 P 2 S 6 as an example, here we show that visible light exposure induces the appearance and vanishing of striped, labyrinthine or curled domains and changes in the polarization switching hysteresis loop shape from paraelectric curves to double, pinched and single loops, as well as the shifting in the position of the tricritical point. Furthermore, we demonstrate that an ensemble of non-interacting photo-ferroelectric NPs may exhibit superparaelectric-like features at the tricritical point, such as strongly frequency-dependent giant piezoelectric and dielectric responses, which can potentially be exploited for piezoelectric applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Temporal variation of meandering intensity and domain-wide lateral oscillations of the Gulf Stream

The path of the Gulf Stream exhibits two modes of variability: wavelike spatial meanders associated with instability processes and large-sale lateral shifts of the path presumably due to atmospheric forcing. The objectives of this study are to examine the temporal variation of the intensity of spatial meandering in the stream, to characterize large-scale lateral oscillations in the stream's path, and to study the correlation betwen these two dynamically distinct modes of variability. The data used for this analysis are path displacemets ofthe Gulf Stream between 75 deg and 60 deg W obtained from AVHRR-derived (Advanced Very High Resolution Radiometer) infrared images for the period April 1982 through December 1989. Meandering intensity, measured by the spatial root-mean-sqaure displacement of the stream path, displays a 9-month dominant periodicity which is persistent through the study period. The 9-month fluctuation in meandering intensity may be related to the interaction of Rosseby waves with the stream. Interannual variation of meandering intensity is also found to be significant, with meandering being mich more intense during 1985 than it was in 1987. Annual variation, however,is weak and not well-defined.The spatially averaged position of the stream, which reflects nonmeandering large-scale lateral oscillations of the stream path, is dominated by an annual cycle. On average, the mean position is farthest north in November and farthest south in April. The first empirical orthogonal function mode of the space-time path displacements represents lateral oscillatins that are in-phase over the space-time domain. Interannual oscillations are also observed and are found to be weaker than the annual oscillation. The eigenvalue of the first mode indicates that about 21.5% of the total space-time variability of the stream path can be attibuted to domain-wide lateral oscillation. The correlation between meandering intensity and domain-wide lateral oscillations is very weak.

Lee, Tong↗
DOE OSTI2024

Sound propagation in realistic interactive 3D scenes with parameterized sources using deep neural operators

We address the challenge of acoustic simulations in three-dimensional (3D) virtual rooms with parametric source positions, which have applications in virtual/augmented reality, game audio, and spatial computing. The wave equation can fully describe wave phenomena such as diffraction and interference. However, conventional numerical discretization methods are computationally expensive when simulating hundreds of source and receiver positions, making simulations with parametric source positions impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with parametric source positions, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 to 0.10 Pa. Notably, our method signifies a paradigm shift as—to our knowledge—no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Emulating ab initio computations of infinite nucleonic matter

We construct efficient emulators for the computation of the infinite nuclear matter equation of state. These emulators are based on the subspace-projected coupled-cluster method for which we here develop a new algorithm called small-batch voting to eliminate spurious states that might appear when emulating quantum many-body methods based on a non-Hermitian Hamiltonian. The efficiency and accuracy of these emulators facilitate a rigorous statistical analysis within which we explore nuclear matter predictions for > 10 6 different parametrizations of a chiral interaction model with explicit Δ -isobars at next-to-next-to leading order. Constrained by nucleon-nucleon scattering phase shifts and bound-state observables of light nuclei up to He 4 , we use history matching to identify nonimplausible domains for the low-energy coupling constants of the chiral interaction. Within these domains we perform a Bayesian analysis using sampling and importance resampling with different likelihood calibrations and study correlations between interaction parameters, calibration observables in light nuclei, and nuclear matter saturation properties. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

AC Magnetic Field Frequency Dependence of Magnetoacoustic Emission

Our recent study has proved a strong correlation between the low-frequency AC applied magnetic field amplitude dependence of the asymmetry of the magnetoacoustic emission (MAE) burst and the strength of the domain wall-defect interaction in iron-base ferromagnets. For the present study the AC magnetic field frequency dependence of the asymmetry has been investigated in the range of 1 to 200 Hz. When represented by the third moment of the rectified acoustic emission pulses, the asymmetry becomes a bell-shaped function of frequency with its center located around 25 Hz. This experiment has been performed with low carbon, high yield stress steel specimens of three different levels of domain wall-defect interaction strength. The results show that the increase in the interaction strength causes a vertical down shift of the asymmetry in the entire frequency range investigated.

Namkung, M.↗
DOE OSTI2021

Antiphase-Boundary-Engineered Domain Switching in a (110)-Oriented BiFeO 3 Film

A ferroelectric domain wall memory device exploits the presence (or absence) of domain walls as the basis for information storage. Although structural defects strongly influence ferroelectric domain wall nucleation and growth, this correlation is far from being fully understood. For example, a single defect can play opposing roles: it can act as a nucleation site to initiate domain switching or, conversely, serve as a pinning center inhibiting domain wall motion. This is particularly the case for antiphase boundaries (APBs), whose influence on switching remains relatively unexplored despite being ubiquitous in oxide perovskite ferroelectrics. Here, we use aberration-corrected scanning transmission microscopy and in situ transmission electron microscopy under an applied bias to extensively characterize the influence of an APB on the switching behavior in a (110)-oriented BiFeO 3 thin film. We demonstrate that deterministic nucleation occurs in the proximity of a vertically oriented APB, following which domain growth occurs laterally in a symmetric fashion. Atomic-scale structural analysis reveals that the shear operation vector for the APB is 1/2[110]; this half-unit-cell shift extends over a few nanometers, implying that the APB plane is inclined toward the imaging direction. The symmetric switching observation is attributed to local inhomogeneous lattice strain and a reduction of polarization caused by the APB. These results demonstrate that an extended structural defect can be used as an active switching element rather than a stumbling block in reprogrammable domain-wall-based devices. Ultimately, this will expand the capabilities of ferroelectric thin films for future electronic devices based on ferroelectric domain walls.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A Trichomonas vaginalis C2-XYPPX-repeat protein with a structured C2 domain displaying dampened flexibility upon binding calcium

C2 domains are ubiquitous membrane-binding modules of ∼130 residues in eukaryotes that are often associated with proteins involved in membrane trafficking and lipid modification. The genome of Trichomonas vaginalis, the most common, non-viral, sexually transmitted human pathogen, encodes eight genes that contain a N-terminal C2 module linked to a XYPPX-repeat domain of more than four XYPPX repeats (C2-XYPPX). While the function of the XYPPX-repeat domain remains unknown, its multiple association with C2 domains in T. vaginalis suggests it is important. Here, the C2 domain from one of these C2-XYPPX-repeat proteins, Tv-C2-1, was structurally and physically characterized using X-ray crystallography and NMR spectroscopy. The crystal structure for Tv-C2-1 shows that this domain shares a fold common to all C2 domains, a compact Greek-key motif composed of eight anti-parallel β-strands in the type-2 topology. An NMR chemical shift perturbation study with Ca 2+ showed that Tv-C2-1 bound two Ca 2+ atoms primarily via two loops (loop-1 and loop-3) on the predicted calcium binding face of the protein with K d s of 58.0 ± 0.1 μM and 232 ± 6 μM. Estimations of the overall rotational correlation time, τ c , in the apo (11.1 ns) and Ca 2+ -bound (9.2 ns) state suggests the protein becomes more compact upon Ca 2+ binding, consistent with a decrease in dynamics in loop-3 and marginally in loop-1 suggested by amide 15 N heteronuclear steady-state { 1 H}- 15 N NOEs. Showing Tv-C2-1 binds calcium and adopts a compact Greek-key motif structure, two primary features of C2 domains, suggests understanding the function of the XYPPX-repeat domain may be warranted.

NMR spectroscopy↗
DOE OSTI2026

Non-conformal interface-cohesive modeling with the shifted boundary method

The accurate simulation of boundary- and interface-dominated problems on complex geometries remains challenging when boundary- or interface-fitted meshes are difficult to generate, particularly for curved boundaries, polycrystalline microstructures, and dense interface networks. The Shifted Boundary Method (SBM) alleviates this meshing burden by shifting the enforcement of boundary conditions from the true boundary to a nearby surrogate boundary and recovering the effect of the true boundary through geometric correction terms, thereby enabling standard finite element spaces on non-boundary-fitted meshes. In this report, we develop a general shiftedboundary and shifted-interface framework within the open-source MOOSE framework. We first present a general SBM implementation for complex geometries on non-boundary-fitted meshes. We then adopt the Shifted Interface Method (SIM) for internal interfaces and develop a unified shifted-interface treatment in which the interface law is enforced on a surrogate interface and the effect of the true interface is recovered through shifted jumps, fluxes, and tractions. This perspective brings scalar thermal-contact and vector-valued cohesive-zone mechanics into a single framework, the latter realized as the Shifted Cohesive Zone Method (SCZM) and coupled with history-dependent constitutive models from NEML2. We further extend the MOOSE mesh infrastructure to support cohesive-zone calculations on distributed meshes. The framework is verified and demonstrated through three progressive studies: Poisson’s equation on a smoothed starshaped domain, a manufactured thermal-contact problem on a non-interface-fitted mesh, and a two-dimensional polycrystalline representative volume element combining crystal plasticity with cohesive grain-boundary interfaces. Across these studies, the shifted formulations reproduce boundary- and interface-fitted reference solutions with high fidelity, indicating that the proposed framework provides an accurate and efficient route to boundary- and interface-dominated simulations on arbitrary geometries without requiring fitted meshes.

Yang, Cheng-Hau↗
DOE OSTI2021

Direct aromatization of CO 2 via combined CO 2 hydrogenation and zeolite-based acid catalysis

Aromatics, including benzene, toluene, and xylenes (BTX), are essential chemical building blocks and are widely used as solvents, fuel additives, and polymers. With the recent development in CO 2 capture technologies and the progress made in producing H 2 using renewable energy, direct hydrogenation of CO 2 to aromatics via heterogeneous catalysis has emerged as a promising pathway to accomplish the production of aromatics with simultaneous utilization of waste CO 2 . In this review, we focus on recent advances in the nascent field of direct CO 2 aromatization, whereby tandem catalysts composed of CO 2 hydrogenation and aromatization functionalities are designed and deployed. We review two categories of tandem catalysts: catalysts integrating Fe-based/H-ZSM-5 components following RWGS (reverse water-gas shift of CO 2 to CO)-FT (Fischer-Tropsch synthesis of lower olefins)-aromatization pathways, and catalysts combining metal oxide/H-ZSM-5 domains following CO 2 to methanolaromatization pathways. The key parameters that determine the catalytic performance, such as the composition and structure of the Fe-based or metal oxide-based CO 2 conversion catalysts, the properties of H-ZSM-5, and the synergy between the two components, are analyzed to provide insights for the design of efficient tandem catalysts for CO 2 aromatization. In parallel, thermodynamic analyses, mechanistic studies, and density functional theory (DFT) computations for the relevant reaction routes and pathways are discussed to offer improved understanding of CO 2 activation, reaction intermediates, and product formation. In closing, the challenges and prospects for these tandem reactions are addressed to provide suggested paths forward for future research.

10 SYNTHETIC FUELS↗
DOE OSTI2022

Calibration of Distributed Temperature Sensors Using Commercially Available SMF-28 Optical Fiber From 22 °C to 1000 °C

Optical frequency domain reflectometry (OFDR) is a family of optical techniques which can be used to produce distributed temperature measurements from the spectral shift of an interference pattern based on the Rayleigh backscatter signature of an optical fiber. Adaptive signal processing techniques have recently been used with OFDR to record meaningful spectral shift data from commercially available SMF-28 optical fibers heated beyond 950 °C. Furthermore, a correlation between the measured spectral shift and temperature has not yet been developed at these high temperatures. To extend the measurable temperature range of OFDR in SMF-28, this work describes the development of such a correlation from room temperature (22 °C) to 1000 °C. The relationship between spectral shift and temperature change over this range was found to be best characterized by the fourth-order polynomial ΔT=(-4.241 * 10 -11 )S 4 + (-2.017 * 10 -7 )S 3 + (-3.677 * 10 -4 )S 2 + (-0.8057)S, where ΔT represents the temperature difference compared to the reference temperature, and S represents the spectral shift measured by the fibers. The calibration developed in this work assumes that the fiber has been fully annealed by heating the fiber to 1000 °C for a few hours. This paper is the first to demonstrate the calibration and use of SMF-28 distributed optical fiber sensors up to 1000 °C, enabled using adaptive OFDR-based signal processing.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Structural basis of SARS-CoV-2 Omicron immune evasion and receptor engagement

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron variant of concern evades antibody-mediated immunity that comes from vaccination or infection with earlier variants due to accumulation of numerous spike mutations. To understand the Omicron antigenic shift, we determined cryo–electron microscopy and x-ray crystal structures of the spike protein and the receptor-binding domain bound to the broadly neutralizing sarbecovirus monoclonal antibody (mAb) S309 (the parent mAb of sotrovimab) and to the human ACE2 receptor. We provide a blueprint for understanding the marked reduction of binding of other therapeutic mAbs that leads to dampened neutralizing activity. Remodeling of interactions between the Omicron receptor-binding domain and human ACE2 likely explains the enhanced affinity for the host receptor relative to the ancestral virus.

60 APPLIED LIFE SCIENCES↗