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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Polarons induced electronic transport, dielectric relaxation and magnetodielectric coupling in spin frustrated Ba{sub 2}FeWO{sub 6}

Highlights: • Ordered double perovskite Ba{sub 2}FeWO{sub 6} synthesized in reducing atmosphere possess a tetragonal I4/m crystal structure with mixed valent Fe/W cations. • Ba{sub 2}FeWO{sub 6} has an antiferromagnetic structure with T{sub N} at 19 K. • Insulating Ba{sub 2}FeWO{sub 6} shows different conducting mechanisms at different temperature regions and dielectric relaxation. • The polarons invoked by the mixed valence state of cations and their disordered arrangements are solely responsible for the various physical phenomena observed in Ba{sub 2}FeWO{sub 6}. - Abstract: Mixed valent double perovskite Ba{sub 2}FeWO{sub 6}, with tetragonal crystal structure, synthesized in a highly controlled reducing atmosphere, shows antiferromagnetic transition at T{sub N} = 19 K. A cluster glass-like transition is observed around 30 K arising from the competing interactions between inhomogeneous magnetic states. The structural distortion leads to the formation of polarons that are not contributing to DC conduction below charge ordering temperature, T{sub CO} = 279 K. Above T{sub CO}, small polarons will start to hop by exploiting thermal energy and participate in the conduction mechanism. The polarons are also responsible for the dielectric relaxor behavior, in which the dielectric relaxation time follows non-linearity in temperature as proposed by Fulcher. The material also exhibits a small room temperature magnetoresistance of 1.7% at 90 kOe. An intrinsic magnetodielectric coupling of ∼4% near room temperature and at lower temperatures, as well as an extrinsic magnetodielectric coupling change from +4% to −6% at around 210 K are reported.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A multi-prong approach towards the development of high performance Temperature sensor using MWCNTs/Al2O3 composite film

Highlights: • MWCNTs/Al{sub 2}O{sub 3} composite based self-standing highly sensitive temperature sensor. • Optimization of film thickness to achieve best performance of the device. • Effect of carrier drift under strong electron-phonon coupling is examined. • Non-contact measurements reveal possibilities of ambient environment monitoring. • Highly stable and reproducible response bidding commercial scale production. - Abstract: We report fabrication of high-performance temperature sensor from free-standing MWCNTs/Al{sub 2}O{sub 3} composite film where a multi-prong approach was undertaken to enhance sensor performance. Film thickness was varied until a threshold value was reached by playing surface-area to volume-ratio factor leading to enormous improvements in crucial sensor parameters–temperature coefficient of resistance (TCR) and thermal hysteresis. Increased TCR resulted in high sensitivity, ultrafast response and negligible hysteresis loss. Besides, effect of carrier-drift transport under strong electron-phonon scattering is investigated by permutation of channel-length and external DC bias. Observed TCR value is −0.96%/°C for 16.53 μm thick film, at 2 V applied-bias voltage for 1 mm channel-length. Moreover, the sensor exhibited negligible hysteresis loss along-with response and recovery times of ∼40 s and ∼185 s respectively. Non-contact mode temperature measurements also demonstrated excellent performance. Fabricated sensors exhibited good stability and negligible drift for six-months. These studies are significant towards fabricating simple, highly-sensitive, economic heat sensor with high reproducibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Enantioselective C–H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands

The trityl-substituted bisoxazoline ( TrH BOX) was prepared as a chiral analogue to a previously reported nickel dipyrrin system capable of ring-closing amination catalysis. Ligand metalation with divalent NiI 2 (py) 4 followed by potassium graphite reduction afforded the monovalent (TrH BOX)Ni(py) (4). Slow addition of 1.4 equiv of a benzene solution of 1-adamantylazide to 4 generated the tetrazido ( TrH BOX)Ni(κ 2 -N 4 Ad 2 ) (5) and terminal iminyl adduct ( TrH BOX)Ni(NAd) (6). Investigation of 6 via single-crystal X-ray crystallography, NMR and EPR spectroscopies, and computations revealed a Ni(II)-iminyl radical formulation, similar to its dipyrrinato congener. Complex 4 exhibits enantioselective intramolecular C–H bond amination to afford N-heterocyclic products from 4-aryl-2-methyl-2-azidopentanes. Catalytic C–H amination occurs under mild conditions (5 mol % catalyst, 60 °C) and provides pyrrolidine products in decent yield (29%–87%) with moderate ee (up to 73%). Substrates with a 3,5-dialkyl substitution on the 4-aryl position maximized the observed enantioselectivity. Kinetic studies to probe the reaction mechanism were conducted using 1H and 19F NMR spectroscopies. A small, intermolecular kinetic isotope effect (1.35 ± 0.03) suggests an H-atom abstraction step with an asymmetric transition state while the reaction rate is measured to be first order in catalyst and zeroth order in substrate concentrations. Enantiospecific deuterium labeling studies show that the enantioselectivity is dictated by both the H-atom abstraction and radical recombination steps due to the comparable rate between radical rotation and C–N bond formation. Furthermore, the competing elements of the two-step reaction where H-removal from the pro-R configuration is preferred while the preferential radical capture occurs with the Si face of the carboradical likely lead to the diminished ee observed, as corroborated by theoretical calculations. Furthermore, based on these enantio-determining steps, catalytic enantioselective synthesis of 2,5-bis-tertiary pyrrolidines is demonstrated with good yield (50–78%) and moderate ee (up to 79%).

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

Ecology and molecular targets of hypermutation in the global microbiome

Abstract Changes in the sequence of an organism’s genome, i.e., mutations, are the raw material of evolution. The frequency and location of mutations can be constrained by specific molecular mechanisms, such as diversity-generating retroelements (DGRs). DGRs have been characterized from cultivated bacteria and bacteriophages, and perform error-prone reverse transcription leading to mutations being introduced in specific target genes. DGR loci were also identified in several metagenomes, but the ecological roles and evolutionary drivers of these DGRs remain poorly understood. Here, we analyze a dataset of >30,000 DGRs from public metagenomes, establish six major lineages of DGRs including three primarily encoded by phages and seemingly used to diversify host attachment proteins, and demonstrate that DGRs are broadly active and responsible for >10% of all amino acid changes in some organisms. Overall, these results highlight the constraints under which DGRs evolve, and elucidate several distinct roles these elements play in natural communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Transport in helical Luttinger liquids in the fractional quantum Hall regime

Abstract Domain walls in fractional quantum Hall ferromagnets are gapless helical one-dimensional channels formed at the boundaries of topologically distinct quantum Hall (QH) liquids. Naïvely, these helical domain walls (hDWs) constitute two counter-propagating chiral states with opposite spins. Coupled to an s-wave superconductor, helical channels are expected to lead to topological superconductivity with high order non-Abelian excitations 1–3 . Here we investigate transport properties of hDWs in the ν = 2/3 fractional QH regime. Experimentally we found that current carried by hDWs is substantially smaller than the prediction of the naïve model. Luttinger liquid theory of the system reveals redistribution of currents between quasiparticle charge, spin and neutral modes, and predicts the reduction of the hDW current. Inclusion of spin-non-conserving tunneling processes reconciles theory with experiment. The theory confirms emergence of spin modes required for the formation of fractional topological superconductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Gluing Ladder Feynman Diagrams into Fishnets

We use integrability at weak coupling to compute fishnet diagrams for four-point correlation functions in planar Φ 4 theory. Our results are always multilinear combinations of ladder integrals, which are in turn built out of classical polylogarithms. The Steinmann relations provide a powerful constraint on such linear combinations, which leads to a natural conjecture for any fishnet diagram as the determinant of a matrix of ladder integrals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Spatial patterns of snow distribution in the sub-Arctic

Abstract. The spatial distribution of snow plays a vital role in sub-Arctic and Arctic climate, hydrology, and ecology due to its fundamental influence on the water balance, thermal regimes, vegetation, and carbon flux. However, the spatial distribution of snow is not well understood, and therefore, it is not well modeled, which can lead to substantial uncertainties in snow cover representations. To capture key hydro-ecological controls on snow spatial distribution, we carried out intensive field studies over multiple years for two small (2017–2019; ∼ 2.5 km2) sub-Arctic study sites located on the Seward Peninsula of Alaska. Using an intensive suite of field observations (> 22 000 data points), we developed simple models of the spatial distribution of snow water equivalent (SWE) using factors such as topographic characteristics, vegetation characteristics based on greenness (normalized different vegetation index, NDVI), and a simple metric for approximating winds. The most successful model was random forest, using both study sites and all years, which was able to accurately capture the complexity and variability of snow characteristics across the sites. Approximately 86 % of the SWE distribution could be accounted for, on average, by the random forest model at the study sites. Factors that impacted year-to-year snow distribution included NDVI, elevation, and a metric to represent coarse microtopography (topographic position index, TPI), while slope, wind, and fine microtopography factors were less important. The characterization of the SWE spatial distribution patterns will be used to validate and improve snow distribution modeling in the Department of Energy's Earth system model and for improved understanding of hydrology, topography, and vegetation dynamics in the sub-Arctic and Arctic regions of the globe.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Anion Reactivity in Cation‐Disordered Rocksalt Cathode Materials: The Influence of Fluorine Substitution

Abstract The demand for high energy‐density, mass‐producible cathode materials has spurred the exploration of new material structures and compositions. Lithium‐excess, cation‐disordered rocksalt (DRX) materials are a new class of transition metal oxides that display high capacity and environmental friendly composition. These materials achieve their high capacities partially through oxygen redox, which leads to oxygen loss and detrimental reactivity with the electrolyte. It has previously been shown that oxygen loss can be suppressed by partial substitution of the lattice oxygen for fluorine, but the explicit mechanism behind this effect remains unknown. In this work, differential electrochemical mass spectrometry (DEMS) and titration mass spectrometry are used to quantify the primary electrochemical reactions occurring during the first cycle in DRX materials. Comparing a DRX oxide and a DRX oxyfluoride, it is shown that fluorination limits oxygen redox and suppresses oxygen loss. Additionally, DEMS is coupled with fluoride‐scavenging to demonstrate that small amounts of fluorine dissolve from DRX oxyfluorides during the first cycle. Finally, these techniques are extended over the first several cycles, demonstrating that CO 2 evolution persists and fluoride dissolution continues to a diminishing extent during the first few cycles. These findings motivate surface modifications to control interfacial reactivity and improve long‐term cycling.

Crafton, Matthew J.↗
DOE OSTI2024

Evaluating Pressure‐dependent Discharge Behavior of Foil Versus In situ Plated Lithium Metal Anodes in Solid‐State Batteries

Abstract Anode‐free manufacturing of solid‐state batteries (SSBs) shows promise to maximize energy density by eliminating excess lithium (Li) and simplifying battery production. However, high reversibility during discharge (stripping of Li) is necessary for long‐lifetime SSBs with a limited Li reservoir. Further, the plastic flow of Li changes depending on the Li thickness, leading to possible differences in discharge performance under stack pressure. This work investigates the pressure‐dependent discharge performance of anode‐free manufactured SSBs with in situ plated Li and compares the performance to that of conventional thick Li foil cells. Distinct stripping behavior is observed at low pressures (0–1 MPa), where Li diffusivity and initial interfacial contact may control accessible capacity, compared to high pressures (3–10 MPa) where mechanical deformation of Li likely governs stripping behavior. Analysis of impedance spectra collected during stripping shows that additional stack pressure delays the formation of deep, as opposed to lateral, voids in the Li anode. These results provide insights to guide the transition from thick Li foil anodes to anode‐free manufactured SSBs.

Haslam, Catherine G.↗
DOE OSTI2015

Three luminescent d{sup 10} metal coordination polymers assembled from a semirigid V-shaped ligand with high selective detecting of Cu{sup 2+} ion and nitrobenzene

Three 2D luminescent coordination polymers with helical frameworks, [ZnL{sub 2}]{sub n} (1) and ([ML{sub 2}]·(H{sub 2}O)){sub n} (M=Zn (2), Cd (3)) (HL=4-((2-methyl-1 H-imidazol-1-yl)methyl)benzoic acid), have been assembled under hydro(solvo)thermal conditions. Complex 1 is in chiral space group and displays a rare 2D→2D 2-fold parallel interpenetrated layer network with two types of chiral double helixes. Interestingly, the single crystal structure analyses indicate the coexistence of enantiomers la and 1b in one pot, while the bulk crystallization of 1 are racemic mixtures based on the CD measurement. 2 and 3 are isostructural, in the structure, there are two kinds of 2D chiral helical-layers which stack in an -ABAB- sequence leading to the overall structure are mesomer and achiral. All compounds display intense luminescence in solid state at room temperature with high chemical and thermal stability. More importantly, 1 has been successfully applied in the detection of Cu{sup 2+} ions in aqueous media and nitrobenzene and the probable detecting mechanism was also discussed. - Graphical abstract: Three luminescent d{sup 10} metal coordination polymers with helical-layer based on 4-((2-methyl-1H-imidazol-1-yl)methyl)benzoic acid have been obtained. Compound 1 shows high selective detecting for Cu{sup 2+} ion in aqueous and nitrobenzene. - Highlights: • Three coordination polymers with chiral helical-layer have been obtained. • 1 Can luminescent detect Cu{sup 2+} ion in aqueous media and nitrobenzene. • Racemic mixture or mesomer compounds can be obtained by controlling the reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Magnetic and structural properties of nanostructured Fe–20Al–2Cr powder mixtures

Nanostructured Fe–20Al–2Cr (wt.%) powders have been prepared using high energy planetary ball-mill. Changes in structural, morphological and magnetic properties of the powders during mechanical alloying (MA) and during subsequent annealing have been examined by X-ray diffraction, scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM). The observed structural and microstructural changes have been related to several processes occurring during MA. After MA, the material becomes significantly disordered and refines to nanoscale grain sizes (~ 14 nm). The obtained bcc α-Fe(Al,Cr) solid solution shows a ferromagnetic behavior. Upon subsequent annealing at 400 °C, α-Fe{sub 2}O{sub 3} and spinel oxides are formed at the surface of particles, while structural defects disappeared as Fe(Al,Cr) solid solution becomes more ordered and grain growth occurs. The saturation magnetization (Ms) shows lower values after annealing, attributed to the formation of metal oxides with low magnetic moment. - Graphical abstract: Display Omitted - Highlights: • Nanostructured Fe–Al–Cr powders were prepared by MA. • Careful analysis of the XRD patterns by using the Rietveld refinement • The lattice distortion is evidenced by the increase of both the lattice parameter and the static Debye Waller parameter. • Annealing at 400 °C stabilizes the microstructure at the nanometer range and leads to the formation of Fe{sub 3}O{sub 4} and Fe{sub 2}O{sub 3} oxides. • Both the milled and annealed samples are ferromagnetic.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Hydrogen trapping in 3D-printed (additive manufactured) Ti-6Al-4V

Highlights: • The AM process influence hydrogen trapping and desorption behavior. • Susceptibility to hydrogen embrittlement significantly depends on the printing direction. • Hydrogen desorption in SLM Ti-6Al-4V is designated to dislocations and Ti-hydride phase. - Abstract: Hydrogen trapping state and desorption behavior in 3D printed-Ti-6Al-4V, designed using additive manufacturing (AM), have been investigated. The AM process in this work is selective laser melting (SLM) by which components are built using melting powder's layers with a laser beam. During this process, hydrogen can meet with Ti, leading to a catastrophically failure known as hydrogen embrittlement. The effect of hydrogen on different textural anisotropy of AM-Ti-6Al-4V, and on metal's defect (created during the SLM process), have been studied in relation with hydrogen trapping state, and hydrogen embrittlement. The common effect of hydrogen on phase transformation in AM-Ti-6Al-4V has been shown. It is shown that the susceptibility to hydrogen embrittlement significantly depends on the printing direction. The impact of hydrogen desorption on AM-Ti-6Al-4V have been demonstrated with thermal desorption spectrometry (TDS), X-ray diffraction (XRD) and microstructural observations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Performance of CH3NH3PbI3 - Nanoparticles based – Perovskite Solar Cells Fabricated by Facile Powder press Technique

Highlights: • Perovskite nanoparticles (PNs) were prepared using simple solid-state technique. • Perovskite layer has been deposited by facile powder press technique - a solution cum vacuum-free. • Fabricated device structure: FTO/c-TiO{sub 2}/mp-TiO{sub 2}/Perovskite/CuI/Cr/Pt-coated FTO. • 1:3 M ratio of PbI{sub 2} in MAI resulted in achieving a PCE of 3.90%. • From the stability test, it is inferred that deterioration in ‘η’ and ‘V{sub OC}’ was by 27.87% and 29.23% respectively. - Abstract: Here, we have introduced a facile solid-state route assisted method to prepare CH{sub 3}NH{sub 3}PbI{sub 3} perovskite nanoparticles (PNs) and together with a facile - powder press technique, for the deposition of prepared PNs - a solution cum vacuum-free route. The perovskite layer was prepared using different lead iodide (PbI{sub 2}) precursor molar concentrations (0.5, 1, 1.5, 2 mmol) and the PbI{sub 2} concentration was found to have a significant impact on the structural, optical, morphological and electrical properties. The sample prepared using molar ratio PbI{sub 2}: MAI at 1:3 shows the optimal bandgap value (∼1.51 eV), broader band edge peak at 755 nm and found have good optical property for photovoltaic (PV) applications. The J–V performance of the fabricated perovskite device with FTO/c-TiO{sub 2}/mp-TiO{sub 2}/Perovskite/CuI/ Cr/Pt-coated FTO counter electrode has been studied. The device fabricated using the concentration at PbI{sub 2}:MAI 1:3 achieved a PCE of 3.9% and resulted in better long-term stability with deterioration in η and V{sub OC} by 27.87% and 29.23% after 15 days.

14 SOLAR ENERGY↗
DOE OSTI2022

A Three-Dimensional Reconstruction Algorithm for Scanning Transmission Electron Microscopy Data from a Single Sample Orientation

Abstract Increasing interest in three-dimensional nanostructures adds impetus to electron microscopy techniques capable of imaging at or below the nanoscale in three dimensions. We present a reconstruction algorithm that takes as input a focal series of four-dimensional scanning transmission electron microscopy (4D-STEM) data. We apply the approach to a lead iridate, PbIrO, and yttrium-stabilized zirconia, YZrO, heterostructure from data acquired with the specimen in a single plan-view orientation, with the epitaxial layers stacked along the beam direction. We demonstrate that Pb–Ir atomic columns are visible in the uppermost layers of the reconstructed volume. We compare this approach to the alternative techniques of depth sectioning using differential phase contrast scanning transmission electron microscopy (DPC-STEM) and multislice ptychographic reconstruction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR

Abstract Transcriptional regulator MtrR inhibits the expression of the multidrug efflux pump operon mtrCDE in the pathogenic bacterium Neisseria gonorrhoeae . Here, we show that MtrR binds the hormonal steroids progesterone, β-estradiol, and testosterone, which are present at urogenital infection sites, as well as ethinyl estrogen, a component of some hormonal contraceptives. Steroid binding leads to the decreased affinity of MtrR for cognate DNA, increased mtrCDE expression, and enhanced antimicrobial resistance. Furthermore, we solve crystal structures of MtrR bound to each steroid, thus revealing their binding mechanisms and the conformational changes that induce MtrR.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

ECHO: an application for detection and analysis of oscillators identifies metabolic regulation on genome-wide circadian output

Abstract Motivation Time courses utilizing genome scale data are a common approach to identifying the biological pathways that are controlled by the circadian clock, an important regulator of organismal fitness. However, the methods used to detect circadian oscillations in these datasets are not able to accommodate changes in the amplitude of the oscillations over time, leading to an underestimation of the impact of the clock on biological systems. Results We have created a program to efficaciously identify oscillations in large-scale datasets, called the Extended Circadian Harmonic Oscillator application, or ECHO. ECHO utilizes an extended solution of the fixed amplitude oscillator that incorporates the amplitude change coefficient. Employing synthetic datasets, we determined that ECHO outperforms existing methods in detecting rhythms with decreasing oscillation amplitudes and in recovering phase shift. Rhythms with changing amplitudes identified from published biological datasets revealed distinct functions from those oscillations that were harmonic, suggesting purposeful biologic regulation to create this subtype of circadian rhythms. Availability and implementation ECHO’s full interface is available at https://github.com/delosh653/ECHO. An R package for this functionality, echo.find, can be downloaded at https://CRAN.R-project.org/package=echo.find. Supplementary information Supplementary data are available at Bioinformatics online.

De los Santos, Hannah↗