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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Coupling of structure to magnetic and superconducting orders in quasi-one-dimensional K 2 Cr 3 As 3

Here, quasi-one-dimensional A 2 Cr 3 As 3 (with A = K, Cs, Rb) is an intriguing new family of superconductors which exhibit many similar features to the cuprate and iron-based unconventional superconductor families. Yet, in contrast to these systems, no charge or magnetic ordering has been observed which could provide the electronic correlations presumed necessary for an unconventional superconducting pairing mechanism—an absence which defies predictions of first-principles models. We report the results of neutron scattering experiments on polycrystalline K 2 Cr 3 As 3 (T c ~ 7) which probed the low-temperature dynamics near T c . Neutron diffraction data evidence a subtle response of the nuclear lattice to the onset of superconductivity while inelastic scattering reveals a highly dispersive column of intensity at the commensurate wave vector q = (001/2) which loses intensity beneath T c -indicative of short-range magnetic fluctuations. Using linear spin-wave theory, we model the observed scattering and suggest a possible structure to the short-range magnetic order. These observations suggest that K 2 Cr 3 As 3 is in close proximity to a magnetic instability and that the incipient magnetic order both couples strongly to the lattice and competes with superconductivity, in direct analogy with the iron-based superconductors.

1-dimensional systems↗
DOE OSTI2018

EFT of large scale structures in redshift space [On the EFT of large scale structures in redshift space]

Here, we further develop the description of redshift-space distortions within the effective field theory of large scale structures. First, we generalize the counterterms to include the effect of baryonic physics and primordial non-Gaussianity. Second, we evaluate the IR resummation of the dark matter power spectrum in redshift space. This requires us to identify a controlled approximation that makes the numerical evaluation straightforward and efficient. Third, we compare the predictions of the theory at one loop with the power spectrum from numerical simulations up to ℓ = 6. We find that the IR resummation allows us to correctly reproduce the baryon acoustic oscillation peak. The k reach—or, equivalently, the precision for a given k—depends on additional counterterms that need to be matched to simulations. Since the nonlinear scale for the velocity is expected to be longer than the one for the overdensity, we consider a minimal and a nonminimal set of counterterms. The quality of our numerical data makes it hard to firmly establish the performance of the theory at high wave numbers. Within this limitation, we find that the theory at redshift z = 0.56 and up to ℓ = 2 matches the data at the percent level approximately up to k~0.13 hMpc –1 or k~0.18 hMpc –1 , depending on the number of counterterms used, with a potentially large improvement over former analytical techniques.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Effect of Mg Content in Melt-Spun Mn–Bi–Mg–Sb–In Alloys on the Structure and Properties of Field-Annealed Magnets

Mn-Bi alloys modified with Mg and other elements were recently developed into promising rare-earth-free permanent magnets through successive melt-spinning, warm compaction, and short magnetic-field annealing. This letter reports herein on the crystal structures, texture, and magnetic properties observed in Mn 50 Bi 49-x Mg x Sb 0.5 In 0.5 alloys (x = 0, 1.5, 3.0, 4.5) throughout these processing steps. The Mg substitution favors MnBi-based intermetallic phases over the Bi- and Mn-based solid solutions and the stable α intermetallic phase over the metastable β' intermetallic phase. Magnesium increases the c/a ratio of the α phase lattice parameters for all studied x values and it increases the degree of the field-annealing-induced texture for x ≤ 3. The effect of Mg on coercivity is explained as combination of a positive one via the α phase magnetocrystalline anisotropy and a negative one via the development of texture. The effect of the substitution on the maximum energy product additionally involves the decreasing density of the alloys; the optimum x is found to be ≈3. Additionally reported are the thermal properties of selected alloys. The mechanism of field-annealing effect on the coercivity is briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural basis of broad HIV neutralization by a vaccine-induced cow antibody

Potent broadly neutralizing antibodies (bnAbs) to HIV have been very challenging to elicit by vaccination in wild-type animals. Here, by x-ray crystallography, cryo–electron microscopy, and site-directed mutagenesis, we structurally and functionally elucidate the mode of binding of a potent bnAb (NC-Cow1) elicited in cows by immunization with the HIV envelope (Env) trimer BG505 SOSIP.664. The exceptionally long (60 residues) third complementarity-determining region of the heavy chain (CDR H3) of NC-Cow1 forms a mini domain (knob) on an extended stalk that navigates through the dense glycan shield on Env to target a small footprint on the gp120 CD4 receptor binding site with no contact of the other CDRs to the rest of the Env trimer. These findings illustrate, in molecular detail, how an unusual vaccine-induced cow bnAb to HIV Env can neutralize with high potency and breadth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin

Regulator of calcineurin 1 (RCAN1) is an endogenous inhibitor of the Ser/Thr phosphatase calcineurin (CN). It has been shown that excessive inhibition of CN is a critical factor for Down syndrome and Alzheimer’s disease. Here, we determined RCAN1’s mode of action. Using a combination of structural, biophysical, and biochemical studies, we show that RCAN1 inhibits CN via multiple routes: first, by blocking essential substrate recruitment sites and, second, by blocking the CN active site using two distinct mechanisms. We also show that phosphorylation either inhibits RCAN1-CN assembly or converts RCAN1 into a weak inhibitor, which can be reversed by CN via dephosphorylation. This highlights the interplay between posttranslational modifications in regulating CN activity. Last, this work advances our understanding of how active site inhibition of CN can be achieved in a highly specific manner. Together, these data provide the necessary road map for targeting multiple neurological disorders.

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

Notch-Jagged complex structure implicates a catch bond in tuning ligand sensitivity

Notch receptor activation initiates cell fate decisions and is distinctive in its reliance on mechanical force and protein glycosylation. The 2.5-angstrom-resolution crystal structure of the extracellular interacting region of Notch1 complexed with an engineered, high-affinity variant of Jagged1 (Jag1) reveals a binding interface that extends ~120 angstroms along five consecutive domains of each protein. O-Linked fucose modifications on Notch1 epidermal growth factor–like (EGF) domains 8 and 12 engage the EGF3 and C2 domains of Jag1, respectively, and different Notch1 domains are favored in binding to Jag1 than those that bind to the Delta-like 4 ligand. Jag1 undergoes conformational changes upon Notch binding, exhibiting catch bond behavior that prolongs interactions in the range of forces required for Notch activation. In conclusion, this mechanism enables cellular forces to regulate binding, discriminate among Notch ligands, and potentiate Notch signaling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The energy functional of a novel electronic structure theory, OP-NSOFT, has as variables the natural spin orbitals (NSO) of the trial function and their joint occupation probabilities in the search for the ground state energy. When occupancy is restricted to the spin-paired NSOs of DOCI, the resulting theory, OP-NSOFT-0, scales as M 3 , with M the size of the one-electron basis set. Accurate results were obtained for small molecules, particularly near dissociation where single reference theories like DFT are inaccurate. The homogeneous electron liquid (HEL) could serve as a test bed of OP-NSOFT for condensed systems, but OP-NSOFT-0 reduces to the Hartree–Fock approximation for the HEL. Cooper pairing is introduced instead, both singlet pairing, OP-NOFT-Cs, and fully polarized triplet pairing, OP-NSOFT-Ct. The former yields 1/3 of the diffusion-Monte-Carlo correlation energy, the latter 1/2 to 1/3 with decreasing electron density for r s values between 1 and 10. Both yield the discontinuity in the single-particle occupation number required by the Luttinger theorem. Furthermore, two-state joint occupation probabilities illustrate the importance of electron–electron small-angle scattering in establishing electron correlation in the unpolarized HEL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effects of Porous Carbon Morphology, Agglomerate Structure and Relative Humidity on Local O 2 Transport Resistance

The morphology and ionomer distribution in a polymer electrolyte membrane fuel cell (PEMFC) cathode electrode are quantified with nano-scale resolution X-ray computed tomography (nano-CT). Using the nano-CT data, different shapes, sizes and compositions of agglomerates are extracted. Statistical information from multiple techniques, including transmission electron microscopy (TEM), ultra-small angle X-ray scattering (USAXS), and Brunauer-Emmett-Teller (BET) gas adsorption porosimetry are combined to reconstruct the high surface-area porous carbon (HSC) support, exterior (on the surface of carbon) and interior (inside carbon pores) catalysts, ionomer, and primary pores in the extracted agglomerates. Application of capillary condensation theory to the reconstructed agglomerate structure is shown to accurately represent the experimentally-observed relative humidity (RH) dependence of the electrochemically-active surface area (ECA). Direct numerical simulations show that the high local O 2 transport resistance ( R O 2 ) under dry conditions is mainly associated with the reduced ECA. We demonstrate that the agglomerate shape and size affect R O 2 only if the primary pores are poorly accessible (i.e., capillary-condensed water filled primary pores). We also evaluate the effect of transport to the interior catalyst particles on R O 2 .

agglomerate↗
DOE OSTI2021

Structural and Kinetic Characterization of Hyperthermophilic NADH-Dependent Persulfide Reductase from Archaeoglobus fulgidus

NADH-dependent persulfide reductase (Npsr) has been proposed to facilitate dissimilatory sulfur respiration by reducing persulfide or sulfane sulfur-containing substrates to H2S. The presence of this gene in the sulfate and thiosulfate-reducing Archaeoglobus fulgidus DSM 4304 and other hyperthermophilic Archaeoglobales appears anomalous, as A. fulgidus is unable to respire S0 and grow in the presence of elemental sulfur. To assess the role of Npsr in the sulfur metabolism of A. fulgidus DSM 4304, the Npsr from A. fulgidus was characterized. AfNpsr is specific for persulfide and polysulfide as substrates in the oxidative half-reaction, exhibiting k cat / K m on the order of 104 M-1 s-1, which is similar to the kinetic parameters observed for hyperthermophilic CoA persulfide reductases. In contrast to the bacterial Npsr, AfNpsr exhibits low disulfide reductase activity with DTNB; however, similar to the bacterial enzymes, it does not show detectable activity with CoA-disulfide, oxidized glutathione, or cystine. The 3.1 Å X-ray structure of AfNpsr reveals access to the tightly bound catalytic CoA, and the active site Cys 42 is restricted by a flexible loop (residues 60-66) that is not seen in the bacterial homologs from Shewanella loihica PV-4 and Bacillus anthracis. Unlike the bacterial enzymes, AfNpsr exhibits NADH oxidase activity and also shows no detectable activity with NADPH. Models suggest steric and electrostatic repulsions of the NADPH 2 ′ -phosphate account for the strong preference for NADH. The presence of Npsr in the nonsulfur-reducing A. fulgidus suggests that the enzyme may offer some protection against S0 or serve in another metabolic role that has yet to be identified.

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

A simplified framework for prediction of sensor network coverage in real-time structural health monitoring of plate-like structures

In this article, the coverage area prediction of piezoelectric sensor network for detecting a specific type of under-surface crack in plate-like structures is addressed. In particular, this article proposes a simplified framework to estimate the coverage of any given sensor network arrangement when a critical defect is known. Based on numerical results from finite element methods (FEM), a simplified framework to estimate coverage area of any given network arrangement is developed. Using such a simplified framework, one can avoid time-consuming procedure of evaluating numerous FEM models in estimating sensor network coverage. Back-scatter fields of partial cracks are estimated using a proposed function, whose parameters are estimated from the results of a limited number of FEM simulations. The proposed function efficiently predicts the back-scattered field of any combination of transmitters and receivers for a given crack geometry. Superposition is used to estimate the coverage area of an arbitrary piezoelectric (e.g., PZT) sensor network. It is shown that the coverage area of a sensor network depends on both sensor network geometry and defect properties (e.g., crack inclination) and it is not necessarily a linear function of the number of sensors. Furthermore, it is shown that the network arrangement has an important effect on the geometry of the coverage area. Experimental results of a network of 14 PZTs in two clusters confirm the accuracy of the method.

Engineering↗